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=-energy_above_hull&page=73",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=71",
"results": [
{
"id": "mp-2668",
"created_at": "2022-09-04T14:48:04.352088Z",
"structure_string": "Mn6 As2\n1.0\n1.838418 -7.714323 0.000000\n1.838418 7.714323 0.000000\n0.000000 0.000000 3.647546\nMn As\n6 2\ndirect\n0.947839 0.052161 0.750000 Mn\n0.052161 0.947839 0.250000 Mn\n0.549658 0.450342 0.750000 Mn\n0.450342 0.549658 0.250000 Mn\n0.319713 0.680287 0.750000 Mn\n0.680287 0.319713 0.250000 Mn\n0.158167 0.841833 0.750000 As\n0.841833 0.158167 0.250000 As\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"As"
],
"chemical_system": "As-Mn",
"density": 7.695538446152576,
"density_atomic": 0.07732450193583004,
"volume": 103.46009091192116,
"volume_molar": 7.7881403814248245,
"formula_full": "Mn6 As2",
"formula_reduced": "Mn3As",
"formula_anonymous": "AB3",
"energy": -65.3513244,
"energy_per_atom": -8.16891555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.3513244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2760018,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.693000Z",
"spacegroup": 63
},
{
"id": "mp-1518544",
"created_at": "2022-09-04T14:48:04.353807Z",
"structure_string": "Ba4 Eu4 Ti4 Bi4 O24\n1.0\n8.434597 0.000000 0.000000\n0.000000 8.417191 0.000000\n0.000000 0.000000 8.448339\nBa Eu Ti Bi O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.252130 0.249837 0.253632 Ti\n0.747870 0.750163 0.253632 Ti\n0.747870 0.249837 0.746368 Ti\n0.252130 0.750163 0.746368 Ti\n0.749671 0.748836 0.746441 Bi\n0.250329 0.251164 0.746441 Bi\n0.250329 0.748836 0.253559 Bi\n0.749671 0.251164 0.253559 Bi\n0.016502 0.215720 0.292489 O\n0.983498 0.784280 0.292489 O\n0.983498 0.215720 0.707511 O\n0.016502 0.784280 0.707511 O\n0.279088 0.016481 0.234586 O\n0.279088 0.983519 0.765414 O\n0.720912 0.983519 0.234586 O\n0.720912 0.016481 0.765414 O\n0.227769 0.273624 0.021997 O\n0.772231 0.273624 0.978003 O\n0.227769 0.726376 0.978003 O\n0.772231 0.726376 0.021997 O\n0.482158 0.294563 0.217622 O\n0.517842 0.705437 0.217622 O\n0.517842 0.294563 0.782378 O\n0.482158 0.705437 0.782378 O\n0.210154 0.479831 0.294464 O\n0.210154 0.520169 0.705536 O\n0.789846 0.520169 0.294464 O\n0.789846 0.479831 0.705536 O\n0.292066 0.210856 0.485986 O\n0.707934 0.210856 0.514014 O\n0.292066 0.789144 0.514014 O\n0.707934 0.789144 0.485986 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Ti",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Eu-O-Ti",
"density": 7.111028909143587,
"density_atomic": 0.06668945064819856,
"volume": 599.7950142220956,
"volume_molar": 9.030125006979153,
"formula_full": "Ba4 Eu4 Ti4 Bi4 O24",
"formula_reduced": "BaEuTiBiO6",
"formula_anonymous": "ABCDE6",
"energy": -328.44703599,
"energy_per_atom": -8.21117589975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.95903599,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1545064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.365000Z",
"spacegroup": 16
},
{
"id": "mp-1080525",
"created_at": "2022-09-04T14:48:04.355238Z",
"structure_string": "Fe4 B4\n1.0\n-1.465824 1.465824 7.479123\n1.465824 -1.465824 7.479123\n1.465824 1.465824 -7.479123\nFe B\n4 4\ndirect\n0.304014 0.304014 0.000000 Fe\n0.054014 0.554014 0.500000 Fe\n0.445986 0.945986 0.500000 Fe\n0.695986 0.695986 0.000000 Fe\n0.840097 0.840096 0.000000 B\n0.590097 0.090096 0.500000 B\n0.909904 0.409903 0.500000 B\n0.159903 0.159903 0.000000 B\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"B"
],
"chemical_system": "B-Fe",
"density": 6.887696686872927,
"density_atomic": 0.12445594987658591,
"volume": 64.27977134024552,
"volume_molar": 4.838772887894655,
"formula_full": "Fe4 B4",
"formula_reduced": "FeB",
"formula_anonymous": "AB",
"energy": -63.63402686,
"energy_per_atom": -7.9542533575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.63402686,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3956981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.266000Z",
"spacegroup": 141
},
{
"id": "mp-1209663",
"created_at": "2022-09-04T14:48:04.358596Z",
"structure_string": "Pr6 Ta2 Cl6 O12\n1.0\n4.778703 -8.276956 0.000000\n4.778703 8.276956 0.000000\n0.000000 0.000000 5.355719\nPr Ta Cl O\n6 2 6 12\ndirect\n0.909830 0.596782 0.750000 Pr\n0.090170 0.403218 0.250000 Pr\n0.686952 0.090170 0.750000 Pr\n0.313048 0.909830 0.250000 Pr\n0.403218 0.313048 0.750000 Pr\n0.596782 0.686952 0.250000 Pr\n0.333333 0.666667 0.750000 Ta\n0.666667 0.333333 0.250000 Ta\n0.759937 0.810039 0.750000 Cl\n0.240063 0.189961 0.250000 Cl\n0.050102 0.240063 0.750000 Cl\n0.949898 0.759937 0.250000 Cl\n0.189961 0.949898 0.750000 Cl\n0.810039 0.050102 0.250000 Cl\n0.477823 0.841962 0.986420 O\n0.522177 0.158038 0.013580 O\n0.364138 0.522177 0.986420 O\n0.522177 0.158038 0.486420 O\n0.635862 0.477823 0.013580 O\n0.477823 0.841962 0.513580 O\n0.158038 0.635862 0.986420 O\n0.635862 0.477823 0.486420 O\n0.841962 0.364138 0.013580 O\n0.364138 0.522177 0.513580 O\n0.841962 0.364138 0.486420 O\n0.158038 0.635862 0.513580 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Pr",
"Ta",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pr-Ta",
"density": 6.318293610201778,
"density_atomic": 0.061368411727532324,
"volume": 423.67073333161335,
"volume_molar": 9.813095353905384,
"formula_full": "Pr6 Ta2 Cl6 O12",
"formula_reduced": "Pr3Ta(ClO2)3",
"formula_anonymous": "AB3C3D6",
"energy": -208.21390173,
"energy_per_atom": -8.008226989615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.28590173,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9982115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.145000Z",
"spacegroup": 176
},
{
"id": "mp-556544",
"created_at": "2022-09-04T14:48:04.371798Z",
"structure_string": "Li4 Al4 Si4 O16\n1.0\n5.144892 0.000000 0.000000\n0.000000 8.184868 0.000000\n0.000000 2.306870 7.970046\nLi Al Si O\n4 4 4 16\ndirect\n0.330267 0.502345 0.723312 Li\n0.155916 0.972896 0.418187 Li\n0.844084 0.972896 0.918187 Li\n0.669733 0.502345 0.223312 Li\n0.178904 0.366950 0.126076 Al\n0.669906 0.866949 0.283329 Al\n0.330094 0.866949 0.783329 Al\n0.821096 0.366950 0.626076 Al\n0.827802 0.740633 0.662535 Si\n0.674716 0.246267 0.999592 Si\n0.172198 0.740633 0.162535 Si\n0.325284 0.246267 0.499592 Si\n0.378163 0.322799 0.971044 O\n0.861880 0.715717 0.215551 O\n0.710463 0.054442 0.123602 O\n0.848161 0.380632 0.071347 O\n0.701897 0.558632 0.658101 O\n0.221173 0.217629 0.322196 O\n0.334924 0.816144 0.297505 O\n0.621837 0.322799 0.471044 O\n0.665076 0.816144 0.797505 O\n0.807383 0.876965 0.474624 O\n0.289537 0.054442 0.623602 O\n0.192617 0.876965 0.974624 O\n0.298103 0.558632 0.158101 O\n0.151839 0.380632 0.571347 O\n0.138120 0.715717 0.715551 O\n0.778827 0.217629 0.822196 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-O-Si",
"density": 2.493734984934567,
"density_atomic": 0.08342750601179484,
"volume": 335.62072436926746,
"volume_molar": 7.218411586160324,
"formula_full": "Li4 Al4 Si4 O16",
"formula_reduced": "LiAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -212.75355927,
"energy_per_atom": -7.5983414025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.76155927,
"band_gap": 5.065,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002325,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.786000Z",
"spacegroup": 7
},
{
"id": "mp-20419",
"created_at": "2022-09-04T14:48:04.391116Z",
"structure_string": "Ca8 In4 N2\n1.0\n-2.467660 2.467660 14.577122\n2.467660 -2.467660 14.577122\n2.467660 2.467660 -14.577122\nCa In N\n8 4 2\ndirect\n0.168832 0.668832 0.500000 Ca\n0.000796 0.500796 0.500000 Ca\n0.331168 0.831168 0.500000 Ca\n0.418832 0.418832 0.000000 Ca\n0.581168 0.581168 0.000000 Ca\n0.499204 0.999204 0.500000 Ca\n0.749204 0.749204 0.000000 Ca\n0.250796 0.250796 0.000000 Ca\n0.909502 0.909502 0.000000 In\n0.659502 0.159502 0.500000 In\n0.090498 0.090498 0.000000 In\n0.840498 0.340498 0.500000 In\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"In",
"N"
],
"chemical_system": "Ca-In-N",
"density": 3.7784122102979083,
"density_atomic": 0.03942989432059101,
"volume": 355.060550915272,
"volume_molar": 15.27303297096368,
"formula_full": "Ca8 In4 N2",
"formula_reduced": "Ca4In2N",
"formula_anonymous": "AB2C4",
"energy": -53.39466512,
"energy_per_atom": -3.8139046514285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.67266512,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0594155,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.337000Z",
"spacegroup": 141
},
{
"id": "mp-1402500",
"created_at": "2022-09-04T14:48:04.399497Z",
"structure_string": "Y2 V2 O6\n1.0\n1.756335 -3.042061 0.000000\n1.756335 3.042061 0.000000\n0.000000 0.000000 12.419869\nY V O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.666667 0.333333 0.750000 V\n0.333333 0.666667 0.250000 V\n0.333333 0.666667 0.413761 O\n0.666667 0.333333 0.913761 O\n0.666667 0.333333 0.586239 O\n0.333333 0.666667 0.086239 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Y",
"V",
"O"
],
"chemical_system": "O-V-Y",
"density": 4.700647872878923,
"density_atomic": 0.07534903851449792,
"volume": 132.7156948137553,
"volume_molar": 7.9923259522963646,
"formula_full": "Y2 V2 O6",
"formula_reduced": "YVO3",
"formula_anonymous": "ABC3",
"energy": -91.99071232,
"energy_per_atom": -9.199071232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.46871232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9405715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.138000Z",
"spacegroup": 194
},
{
"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-775173",
"created_at": "2022-09-04T14:48:04.350304Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n-9.754125 0.000000 0.000000\n4.872985 8.486922 0.000000\n-0.009147 -0.034456 -14.209689\nLi V P O\n8 6 16 58\ndirect\n0.309040 0.226232 0.440294 Li\n0.777265 0.080983 0.445068 Li\n0.910074 0.237576 0.938409 Li\n0.769138 0.663547 0.941945 Li\n0.904860 0.677608 0.443875 Li\n0.225729 0.908964 0.563640 Li\n0.674693 0.905969 0.056790 Li\n0.083906 0.019721 0.987394 Li\n0.998165 0.432655 0.748735 V\n0.001751 0.566393 0.245743 V\n0.431302 0.435423 0.246995 V\n0.564613 0.564128 0.750224 V\n0.432397 0.004157 0.755176 V\n0.565124 0.000022 0.251349 V\n0.308835 0.084745 0.161486 P\n0.317209 0.231310 0.656258 P\n0.768420 0.086738 0.660344 P\n0.669569 0.337394 0.870236 P\n0.667604 0.336630 0.367741 P\n0.912546 0.228001 0.154993 P\n0.085141 0.313778 0.337602 P\n0.770916 0.685507 0.158363 P\n0.222593 0.307544 0.839219 P\n0.909040 0.680832 0.658398 P\n0.083164 0.774959 0.839840 P\n0.331806 0.667923 0.632761 P\n0.334837 0.666611 0.130253 P\n0.229021 0.909585 0.342458 P\n0.683962 0.770454 0.340797 P\n0.685416 0.911548 0.840869 P\n0.240978 0.994279 0.433139 O\n0.334218 0.082612 0.662831 O\n0.203280 0.205459 0.920572 O\n0.344862 0.258768 0.171715 O\n0.463309 0.079926 0.169695 O\n0.519533 0.196060 0.828835 O\n0.616086 0.093549 0.681029 O\n0.775649 0.997195 0.928181 O\n0.743887 0.083311 0.164234 O\n0.516694 0.335081 0.326725 O\n0.479734 0.380537 0.681348 O\n0.668452 0.186632 0.328653 O\n0.685351 0.352711 0.974448 O\n0.672260 0.344792 0.472428 O\n0.815926 0.327193 0.828462 O\n0.615741 0.526599 0.173329 O\n0.679545 0.493456 0.828034 O\n0.913170 0.256840 0.670819 O\n0.010990 0.214181 0.241128 O\n0.990390 0.225116 0.420301 O\n0.984797 0.227794 0.063038 O\n0.907438 0.383040 0.174135 O\n0.817327 0.485411 0.323874 O\n0.084351 0.345143 0.837266 O\n0.900302 0.520525 0.678045 O\n0.741169 0.658106 0.665281 O\n0.201397 0.214378 0.741385 O\n0.254602 0.247430 0.564793 O\n0.771866 0.760999 0.423155 O\n0.255546 0.338956 0.338941 O\n0.092072 0.474336 0.320718 O\n0.914088 0.659058 0.165931 O\n0.180947 0.524089 0.681157 O\n0.076184 0.614762 0.830838 O\n0.995701 0.793492 0.920546 O\n0.994434 0.752530 0.568126 O\n0.007617 0.796851 0.742548 O\n0.080390 0.742470 0.339195 O\n0.329255 0.516262 0.177932 O\n0.384396 0.461925 0.830693 O\n0.186543 0.668479 0.176254 O\n0.327923 0.654416 0.026319 O\n0.329074 0.652633 0.529222 O\n0.331256 0.818214 0.667773 O\n0.524000 0.618626 0.321874 O\n0.473799 0.659836 0.682853 O\n0.256212 0.910875 0.835193 O\n0.208263 0.004124 0.257203 O\n0.208189 0.006009 0.079514 O\n0.378280 0.897449 0.322144 O\n0.488555 0.811632 0.167927 O\n0.527724 0.906872 0.829729 O\n0.661800 0.741599 0.839143 O\n0.767970 0.763121 0.067647 O\n0.787208 0.797266 0.244594 O\n0.660929 0.915964 0.341805 O\n0.766194 0.012130 0.569891 O\n0.791289 0.994766 0.748477 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.519397357927168,
"density_atomic": 0.07480998569802423,
"volume": 1176.3135519797877,
"volume_molar": 8.049915668088474,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -670.16324147,
"energy_per_atom": -7.6154913803409094,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -620.11724147,
"band_gap": 0.8424,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0354268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.901000Z",
"spacegroup": 1
},
{
"id": "mp-1216433",
"created_at": "2022-09-04T14:48:04.358831Z",
"structure_string": "V2 Cd4 P2 O14\n1.0\n-4.809391 0.000000 0.622783\n0.007643 0.000000 -5.754951\n0.000000 -11.012854 0.000000\nV Cd P O\n2 4 2 14\ndirect\n0.641490 0.852786 0.892645 V\n0.358510 0.647214 0.392645 V\n0.108981 0.910351 0.651152 Cd\n0.891019 0.589649 0.151152 Cd\n0.888269 0.095514 0.346879 Cd\n0.111731 0.404486 0.846879 Cd\n0.351237 0.154435 0.112047 P\n0.648763 0.345565 0.612047 P\n0.893231 0.037270 0.817744 O\n0.106769 0.462730 0.317744 O\n0.131714 0.977227 0.176374 O\n0.868286 0.522773 0.676374 O\n0.796322 0.626154 0.955185 O\n0.203678 0.873846 0.455185 O\n0.219559 0.352640 0.047734 O\n0.780441 0.147360 0.547734 O\n0.485962 0.012039 0.008801 O\n0.514038 0.487961 0.508801 O\n0.383014 0.739216 0.794436 O\n0.616986 0.760784 0.294436 O\n0.591185 0.253944 0.197003 O\n0.408815 0.246056 0.697003 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"V",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P-V",
"density": 4.563094286429873,
"density_atomic": 0.07218812760928274,
"volume": 304.75925513783517,
"volume_molar": 8.342286965239984,
"formula_full": "V2 Cd4 P2 O14",
"formula_reduced": "VCd2PO7",
"formula_anonymous": "ABC2D7",
"energy": -150.86543154,
"energy_per_atom": -6.857519615454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.84743154,
"band_gap": 2.8522000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.331000Z",
"spacegroup": 4
},
{
"id": "mp-1219755",
"created_at": "2022-09-04T14:48:04.359758Z",
"structure_string": "Rb4 Cr2 Br4 Cl4\n1.0\n3.629727 -8.550692 0.000000\n3.629727 8.550692 0.000000\n0.000000 0.000000 7.246524\nRb Cr Br Cl\n4 2 4 4\ndirect\n0.135211 0.864789 0.500000 Rb\n0.635211 0.364789 0.000000 Rb\n0.864789 0.135211 0.500000 Rb\n0.364789 0.635211 0.000000 Rb\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.346888 0.653112 0.500000 Br\n0.846888 0.153112 0.000000 Br\n0.653112 0.346888 0.500000 Br\n0.153112 0.846888 0.000000 Br\n0.260525 0.260525 0.259665 Cl\n0.739475 0.739475 0.740335 Cl\n0.239475 0.239475 0.759665 Cl\n0.760525 0.760525 0.240335 Cl\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Rb",
"Cr",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Cr-Rb",
"density": 3.349353109885737,
"density_atomic": 0.03112383325302599,
"volume": 449.8160585228962,
"volume_molar": 19.34896871809485,
"formula_full": "Rb4 Cr2 Br4 Cl4",
"formula_reduced": "Rb2Cr(BrCl)2",
"formula_anonymous": "AB2C2D2",
"energy": -61.96623633,
"energy_per_atom": -4.426159737857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.37423633,
"band_gap": 0.3424,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0062978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.062000Z",
"spacegroup": 64
},
{
"id": "mp-1239212",
"created_at": "2022-09-04T14:48:04.360412Z",
"structure_string": "Nb2 Cr6 Cu4 S16\n1.0\n6.276249 -0.031370 0.535181\n-0.087125 7.211300 1.070442\n-0.086769 -0.178686 12.414200\nNb Cr Cu S\n2 6 4 16\ndirect\n0.142968 0.701783 0.703650 Nb\n0.795121 0.112642 0.002671 Nb\n0.847052 0.299007 0.295764 Cr\n0.240133 0.883052 0.004238 Cr\n0.371053 0.550436 0.286721 Cr\n0.637100 0.439629 0.711942 Cr\n0.376930 0.054615 0.292641 Cr\n0.635446 0.955720 0.709767 Cr\n0.114035 0.199463 0.702900 Cu\n0.875430 0.795721 0.299638 Cu\n0.251245 0.372108 0.001513 Cu\n0.734735 0.624812 0.005743 Cu\n0.101251 0.657147 0.893973 S\n0.884449 0.352906 0.113258 S\n0.116396 0.150278 0.890076 S\n0.901801 0.839634 0.111016 S\n0.207907 0.785563 0.357369 S\n0.798489 0.219212 0.626957 S\n0.180837 0.286570 0.358237 S\n0.806124 0.714824 0.631177 S\n0.314126 0.976239 0.629956 S\n0.688752 0.030318 0.368049 S\n0.316826 0.455790 0.633501 S\n0.682240 0.535377 0.363114 S\n0.404197 0.098662 0.107517 S\n0.582931 0.906509 0.898253 S\n0.384609 0.608837 0.104542 S\n0.607816 0.393148 0.895817 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Nb",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Nb-S",
"density": 3.728585436458099,
"density_atomic": 0.04970017530647249,
"volume": 563.3782944897085,
"volume_molar": 12.11694068052056,
"formula_full": "Nb2 Cr6 Cu4 S16",
"formula_reduced": "NbCr3(CuS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -181.7616168,
"energy_per_atom": -6.491486314285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.7136168,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0050286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.992000Z",
"spacegroup": 1
}
]
}