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=1733",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=1731",
"results": [
{
"id": "mp-8689",
"created_at": "2022-09-04T14:47:25.538952Z",
"structure_string": "V4 Ge1 Se8\n1.0\n0.000000 5.123400 5.123400\n5.123400 0.000000 5.123400\n5.123400 5.123400 0.000000\nV Ge Se\n4 1 8\ndirect\n0.602180 0.602180 0.193460 V\n0.602180 0.602180 0.602180 V\n0.193460 0.602180 0.602180 V\n0.602180 0.193460 0.602180 V\n0.000000 0.000000 0.000000 Ge\n0.368723 0.368723 0.368723 Se\n0.893831 0.368723 0.368723 Se\n0.368723 0.893831 0.368723 Se\n0.368723 0.368723 0.893831 Se\n0.860681 0.860681 0.860681 Se\n0.417957 0.860681 0.860681 Se\n0.860681 0.417957 0.860681 Se\n0.860681 0.860681 0.417957 Se\n",
"nsites": 13,
"nelements": 3,
"elements": [
"V",
"Ge",
"Se"
],
"chemical_system": "Ge-Se-V",
"density": 5.606234893851462,
"density_atomic": 0.04833242267679907,
"volume": 268.970584961808,
"volume_molar": 12.45983633030421,
"formula_full": "V4 Ge1 Se8",
"formula_reduced": "V4GeSe8",
"formula_anonymous": "AB4C8",
"energy": -81.21419129,
"energy_per_atom": -6.247245483846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.43819129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3915133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.768000Z",
"spacegroup": 216
},
{
"id": "mp-672241",
"created_at": "2022-09-04T14:47:28.577637Z",
"structure_string": "Cs8\n1.0\n10.451807 0.000000 0.000000\n0.000000 10.451807 0.000000\n0.000000 0.000000 8.589615\nCs\n8\ndirect\n0.745934 0.438324 0.000000 Cs\n0.254066 0.561676 0.000000 Cs\n0.561676 0.745934 0.500000 Cs\n0.438324 0.254066 0.500000 Cs\n0.754066 0.938324 0.000000 Cs\n0.245934 0.061676 0.000000 Cs\n0.061676 0.754066 0.500000 Cs\n0.938324 0.245934 0.500000 Cs\n",
"nsites": 8,
"nelements": 1,
"elements": [
"Cs"
],
"chemical_system": "Cs",
"density": 1.8815918325523924,
"density_atomic": 0.008525768288977678,
"volume": 938.3318580617064,
"volume_molar": 70.63458161049921,
"formula_full": "Cs8",
"formula_reduced": "Cs",
"formula_anonymous": "A",
"energy": -6.63945841,
"energy_per_atom": -0.82993230125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.63945841,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.040847,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.112000Z",
"spacegroup": 135
},
{
"id": "mp-1019569",
"created_at": "2022-09-04T14:47:25.326515Z",
"structure_string": "Ca20 Ge32 B12 O102\n1.0\n4.783341 0.000000 0.000000\n0.000000 15.288534 0.000000\n0.000000 0.000000 26.686804\nCa Ge B O\n20 32 12 102\ndirect\n0.505388 0.861039 0.353358 Ca\n0.505388 0.138961 0.646642 Ca\n0.505388 0.638961 0.853358 Ca\n0.505388 0.361039 0.146642 Ca\n0.537134 0.255739 0.424070 Ca\n0.537134 0.744261 0.575930 Ca\n0.537134 0.244261 0.924070 Ca\n0.537134 0.755739 0.075930 Ca\n0.517647 0.384310 0.295608 Ca\n0.517647 0.615690 0.704392 Ca\n0.517647 0.115690 0.795608 Ca\n0.517647 0.884310 0.204392 Ca\n0.519491 0.146281 0.223329 Ca\n0.519491 0.853719 0.776671 Ca\n0.519491 0.353719 0.723329 Ca\n0.519491 0.646281 0.276671 Ca\n0.506816 0.506976 0.400427 Ca\n0.506816 0.493024 0.599573 Ca\n0.506816 0.993024 0.900427 Ca\n0.506816 0.006976 0.099573 Ca\n0.026686 0.041108 0.422442 Ge\n0.026686 0.958892 0.577558 Ge\n0.026686 0.458892 0.922442 Ge\n0.026686 0.541108 0.077558 Ge\n0.526625 0.080583 0.346274 Ge\n0.526625 0.919417 0.653726 Ge\n0.526625 0.419417 0.846274 Ge\n0.526625 0.580583 0.153726 Ge\n0.030905 0.214931 0.323027 Ge\n0.030905 0.785069 0.676973 Ge\n0.030905 0.285069 0.823027 Ge\n0.030905 0.714931 0.176973 Ge\n0.525203 0.715341 0.450756 Ge\n0.525203 0.284659 0.549244 Ge\n0.525203 0.784659 0.950756 Ge\n0.525203 0.215341 0.049244 Ge\n0.018666 0.990793 0.284467 Ge\n0.018666 0.009207 0.715533 Ge\n0.018666 0.509207 0.784467 Ge\n0.018666 0.490793 0.215533 Ge\n0.023118 0.853210 0.474829 Ge\n0.023118 0.146790 0.525171 Ge\n0.023118 0.646790 0.974829 Ge\n0.023118 0.353210 0.025171 Ge\n0.025578 0.688502 0.370391 Ge\n0.025578 0.311498 0.629609 Ge\n0.025578 0.811498 0.870391 Ge\n0.025578 0.188502 0.129609 Ge\n0.017702 0.392717 0.493941 Ge\n0.017702 0.607283 0.506059 Ge\n0.017702 0.107283 0.993941 Ge\n0.017702 0.892717 0.006059 Ge\n0.055016 0.799262 0.277219 B\n0.055016 0.200738 0.722781 B\n0.055016 0.700738 0.777219 B\n0.055016 0.299262 0.222781 B\n0.988783 0.019320 0.178091 B\n0.988783 0.980680 0.821909 B\n0.988783 0.480680 0.678091 B\n0.988783 0.519320 0.321909 B\n0.998140 0.376650 0.381000 B\n0.998140 0.623350 0.619000 B\n0.998140 0.123350 0.881000 B\n0.998140 0.876650 0.119000 B\n0.760167 0.981909 0.331773 O\n0.760167 0.018091 0.668227 O\n0.760167 0.518091 0.831773 O\n0.760167 0.481909 0.168227 O\n0.296348 0.177172 0.363917 O\n0.296348 0.822828 0.636083 O\n0.296348 0.322828 0.863917 O\n0.296348 0.677172 0.136083 O\n0.757898 0.146997 0.301252 O\n0.757898 0.853003 0.698748 O\n0.757898 0.353003 0.801252 O\n0.757898 0.646997 0.198748 O\n0.191166 0.106480 0.469904 O\n0.191166 0.893520 0.530096 O\n0.191166 0.393520 0.969904 O\n0.191166 0.606480 0.030096 O\n0.296079 0.315529 0.493365 O\n0.296079 0.684471 0.506635 O\n0.296079 0.184471 0.993365 O\n0.296079 0.815529 0.006635 O\n0.757470 0.754684 0.396299 O\n0.757470 0.245316 0.603701 O\n0.757470 0.745316 0.896299 O\n0.757470 0.254684 0.103701 O\n0.293330 0.067713 0.288548 O\n0.293330 0.932287 0.711452 O\n0.293330 0.432287 0.788548 O\n0.293330 0.567713 0.211452 O\n0.832326 0.005257 0.228077 O\n0.832326 0.994743 0.771923 O\n0.832326 0.494743 0.728077 O\n0.832326 0.505257 0.271923 O\n0.202221 0.261282 0.269668 O\n0.202221 0.738718 0.730332 O\n0.202221 0.238718 0.769668 O\n0.202221 0.761282 0.230332 O\n0.182761 0.500000 0.500000 O\n0.182761 0.000000 0.000000 O\n0.756097 0.111539 0.400901 O\n0.756097 0.888461 0.599099 O\n0.756097 0.388461 0.900901 O\n0.756097 0.611539 0.099099 O\n0.295833 0.001713 0.382267 O\n0.295833 0.998287 0.617733 O\n0.295833 0.498287 0.882267 O\n0.295833 0.501713 0.117733 O\n0.291565 0.813134 0.434557 O\n0.291565 0.186866 0.565443 O\n0.291565 0.686866 0.934557 O\n0.291565 0.313134 0.065443 O\n0.757565 0.779242 0.495802 O\n0.757565 0.220758 0.504198 O\n0.757565 0.720758 0.995802 O\n0.757565 0.279242 0.004198 O\n0.851497 0.383707 0.434411 O\n0.851497 0.616293 0.565589 O\n0.851497 0.116293 0.934411 O\n0.851497 0.883707 0.065589 O\n0.294634 0.644297 0.408455 O\n0.294634 0.355703 0.591545 O\n0.294634 0.855703 0.908455 O\n0.294634 0.144297 0.091545 O\n0.200218 0.747585 0.321443 O\n0.200218 0.252415 0.678557 O\n0.200218 0.752415 0.821443 O\n0.200218 0.247585 0.178557 O\n0.201818 0.888662 0.281727 O\n0.201818 0.111338 0.718273 O\n0.201818 0.611338 0.781727 O\n0.201818 0.388662 0.218273 O\n0.860024 0.943317 0.444166 O\n0.860024 0.056683 0.555834 O\n0.860024 0.556683 0.944166 O\n0.860024 0.443317 0.055834 O\n0.838959 0.602663 0.341401 O\n0.838959 0.397337 0.658599 O\n0.838959 0.897337 0.841401 O\n0.838959 0.102663 0.158599 O\n0.848806 0.296953 0.357528 O\n0.848806 0.703047 0.642472 O\n0.848806 0.203047 0.857528 O\n0.848806 0.796953 0.142472 O\n0.754353 0.388804 0.541044 O\n0.754353 0.611196 0.458956 O\n0.754353 0.111196 0.041044 O\n0.754353 0.888804 0.958956 O\n0.765528 0.799084 0.277587 O\n0.765528 0.200916 0.722413 O\n0.765528 0.700916 0.777587 O\n0.765528 0.299084 0.222413 O\n0.280349 0.024637 0.181148 O\n0.280349 0.975363 0.818852 O\n0.280349 0.475363 0.681148 O\n0.280349 0.524637 0.318852 O\n0.868389 0.950119 0.145955 O\n0.868389 0.049881 0.854045 O\n0.868389 0.549881 0.645955 O\n0.868389 0.450119 0.354045 O\n0.289680 0.371624 0.382024 O\n0.289680 0.628376 0.617976 O\n0.289680 0.128376 0.882024 O\n0.289680 0.871624 0.117976 O\n",
"nsites": 166,
"nelements": 4,
"elements": [
"Ca",
"Ge",
"B",
"O"
],
"chemical_system": "B-Ca-Ge-O",
"density": 4.158731164997908,
"density_atomic": 0.08505783733290828,
"volume": 1951.613222310036,
"volume_molar": 7.0800539360410895,
"formula_full": "Ca20 Ge32 B12 O102",
"formula_reduced": "Ca10Ge16(B2O17)3",
"formula_anonymous": "A6B10C16D51",
"energy": -1209.58326546,
"energy_per_atom": -7.286646177469879,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1139.50926546,
"band_gap": 2.7264,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0309407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.111000Z",
"spacegroup": 32
},
{
"id": "mp-1199739",
"created_at": "2022-09-04T14:47:29.662861Z",
"structure_string": "Mo8 H36 C8 N4 O28\n1.0\n-5.367120 -8.460271 2.038106\n-5.367120 8.460271 2.038106\n0.082381 0.000000 -10.174900\nMo H C N O\n8 36 8 4 28\ndirect\n0.792666 0.513584 0.621383 Mo\n0.513584 0.792666 0.621383 Mo\n0.207334 0.486416 0.378617 Mo\n0.486416 0.207334 0.378617 Mo\n0.593134 0.593134 0.386364 Mo\n0.406866 0.406866 0.613636 Mo\n0.715859 0.715859 0.867677 Mo\n0.284141 0.284141 0.132323 Mo\n0.094212 0.945492 0.589483 H\n0.945492 0.094212 0.589483 H\n0.905788 0.054508 0.410517 H\n0.054508 0.905788 0.410517 H\n0.071408 0.779051 0.490486 H\n0.779051 0.071408 0.490486 H\n0.928592 0.220949 0.509514 H\n0.220949 0.928592 0.509514 H\n0.124962 0.124962 0.802435 H\n0.875038 0.875038 0.197565 H\n0.978014 0.978014 0.763651 H\n0.021986 0.021986 0.236349 H\n0.860321 0.347843 0.866343 H\n0.347843 0.860321 0.866343 H\n0.139679 0.652157 0.133657 H\n0.652157 0.139679 0.133657 H\n0.816565 0.157251 0.848930 H\n0.157251 0.816565 0.848930 H\n0.183435 0.842749 0.151070 H\n0.842749 0.183435 0.151070 H\n0.960891 0.299069 0.000839 H\n0.299069 0.960891 0.000839 H\n0.039109 0.700931 0.999161 H\n0.700931 0.039109 0.999161 H\n0.699207 0.390050 0.160048 H\n0.390050 0.699207 0.160048 H\n0.300793 0.609950 0.839952 H\n0.609950 0.300793 0.839952 H\n0.791757 0.488880 0.054368 H\n0.488880 0.791757 0.054368 H\n0.208243 0.511120 0.945632 H\n0.511120 0.208243 0.945632 H\n0.890951 0.435173 0.184563 H\n0.435173 0.890951 0.184563 H\n0.109049 0.564827 0.815437 H\n0.564827 0.109049 0.815437 H\n0.853979 0.267119 0.923698 C\n0.267119 0.853979 0.923698 C\n0.146021 0.732881 0.076302 C\n0.732881 0.146021 0.076302 C\n0.784508 0.404452 0.107266 C\n0.404452 0.784508 0.107266 C\n0.215492 0.595548 0.892734 C\n0.595548 0.215492 0.892734 C\n0.741342 0.258658 0.000000 N\n0.258658 0.741342 0.000000 N\n0.110242 0.889758 0.500000 N\n0.889758 0.110242 0.500000 N\n0.621116 0.621116 0.602181 O\n0.378884 0.378884 0.397819 O\n0.680035 0.453053 0.417451 O\n0.453053 0.680035 0.417451 O\n0.319965 0.546947 0.582549 O\n0.546947 0.319965 0.582549 O\n0.786272 0.565118 0.813488 O\n0.565118 0.786272 0.813488 O\n0.213728 0.434882 0.186512 O\n0.434882 0.213728 0.186512 O\n0.943221 0.670353 0.630679 O\n0.670353 0.943221 0.630679 O\n0.056779 0.329647 0.369321 O\n0.329647 0.056779 0.369321 O\n0.859858 0.380634 0.623531 O\n0.380634 0.859858 0.623531 O\n0.140142 0.619366 0.376469 O\n0.619366 0.140142 0.376469 O\n0.741855 0.741855 0.382822 O\n0.258145 0.258145 0.617178 O\n0.492050 0.492050 0.203939 O\n0.507950 0.507950 0.796061 O\n0.865111 0.865111 0.859897 O\n0.134889 0.134889 0.140102 O\n0.743082 0.743082 0.047927 O\n0.256918 0.256918 0.952073 O\n0.043425 0.043425 0.722022 O\n0.956575 0.956575 0.277978 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O",
"density": 2.5306804555110536,
"density_atomic": 0.09118657003888762,
"volume": 921.1882842416069,
"volume_molar": 6.604197040673627,
"formula_full": "Mo8 H36 C8 N4 O28",
"formula_reduced": "Mo2H9C2NO7",
"formula_anonymous": "AB2C2D7E9",
"energy": -541.89668935,
"energy_per_atom": -6.451151063690476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.60068935,
"band_gap": 3.1841,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030686,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.478000Z",
"spacegroup": 12
},
{
"id": "mp-557085",
"created_at": "2022-09-04T14:47:32.181798Z",
"structure_string": "Fe4 S16 N16 Cl12\n1.0\n13.612383 0.000000 0.000000\n0.000000 6.621547 0.000000\n0.000000 2.229642 13.050594\nFe S N Cl\n4 16 16 12\ndirect\n0.010602 0.777438 0.189050 Fe\n0.989398 0.222562 0.810950 Fe\n0.510602 0.222562 0.310950 Fe\n0.489398 0.777438 0.689050 Fe\n0.409616 0.121502 0.822184 S\n0.090384 0.121502 0.322184 S\n0.837230 0.233786 0.530025 S\n0.783913 0.961495 0.826734 S\n0.716087 0.961495 0.326734 S\n0.283913 0.038505 0.673266 S\n0.216087 0.038505 0.173266 S\n0.909616 0.878498 0.677816 S\n0.337230 0.766214 0.969975 S\n0.662770 0.233786 0.030025 S\n0.590384 0.878498 0.177816 S\n0.795661 0.330096 0.193399 S\n0.295661 0.669904 0.306601 S\n0.204339 0.669904 0.806601 S\n0.162770 0.766214 0.469975 S\n0.704339 0.330096 0.693399 S\n0.381870 0.982231 0.928621 N\n0.395595 0.991058 0.724898 N\n0.895595 0.008942 0.775102 N\n0.604405 0.008942 0.275102 N\n0.709047 0.138387 0.780665 N\n0.287465 0.636466 0.892629 N\n0.618130 0.017769 0.071379 N\n0.790953 0.138387 0.280665 N\n0.209047 0.861613 0.719335 N\n0.104405 0.991058 0.224898 N\n0.212535 0.636466 0.392629 N\n0.290953 0.861613 0.219335 N\n0.712535 0.363534 0.107371 N\n0.787465 0.363534 0.607371 N\n0.881870 0.017769 0.571379 N\n0.118130 0.982231 0.428621 N\n0.891234 0.902683 0.086048 Cl\n0.050623 0.363081 0.661872 Cl\n0.949377 0.636919 0.338128 Cl\n0.108766 0.097317 0.913952 Cl\n0.391234 0.097317 0.413952 Cl\n0.100074 0.561569 0.120332 Cl\n0.449377 0.363081 0.161872 Cl\n0.550623 0.636919 0.838128 Cl\n0.899926 0.438431 0.879668 Cl\n0.399926 0.561569 0.620332 Cl\n0.608766 0.902683 0.586048 Cl\n0.600074 0.438431 0.379668 Cl\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Fe",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-Fe-N-S",
"density": 1.9564866615402996,
"density_atomic": 0.04080537113803836,
"volume": 1176.3157315154249,
"volume_molar": 14.758206069558868,
"formula_full": "Fe4 S16 N16 Cl12",
"formula_reduced": "FeS4N4Cl3",
"formula_anonymous": "AB3C4D4",
"energy": -264.6445013,
"energy_per_atom": -5.513427110416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.5005013,
"band_gap": 0.8885000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9998893,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.989000Z",
"spacegroup": 14
},
{
"id": "mp-567920",
"created_at": "2022-09-04T14:47:25.328600Z",
"structure_string": "Ti8 P6\n1.0\n-3.712497 3.712497 3.712497\n3.712497 -3.712497 3.712497\n3.712497 3.712497 -3.712497\nTi P\n8 6\ndirect\n0.138966 0.500000 0.000000 Ti\n0.638966 0.500000 0.000000 Ti\n0.500000 0.000000 0.638966 Ti\n0.361034 0.361034 0.361034 Ti\n0.500000 0.000000 0.138966 Ti\n0.000000 0.638966 0.500000 Ti\n0.861034 0.861034 0.861034 Ti\n0.000000 0.138966 0.500000 Ti\n0.375000 0.625000 0.750000 P\n0.875000 0.250000 0.125000 P\n0.625000 0.750000 0.375000 P\n0.125000 0.875000 0.250000 P\n0.250000 0.125000 0.875000 P\n0.750000 0.375000 0.625000 P\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ti",
"P"
],
"chemical_system": "P-Ti",
"density": 4.614599328496585,
"density_atomic": 0.06840214332746707,
"volume": 204.67194913727596,
"volume_molar": 8.804023480915975,
"formula_full": "Ti8 P6",
"formula_reduced": "Ti4P3",
"formula_anonymous": "A3B4",
"energy": -111.77074644,
"energy_per_atom": -7.983624745714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.77074644,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018274,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.957000Z",
"spacegroup": 220
},
{
"id": "mp-1192989",
"created_at": "2022-09-04T14:47:32.216058Z",
"structure_string": "Cu14 Hg12\n1.0\n0.000000 0.000000 -8.168853\n0.000000 -7.828572 2.722951\n-6.779742 3.914286 2.722951\nCu Hg\n14 12\ndirect\n0.001673 0.000000 0.000000 Cu\n0.505177 0.000000 0.000000 Cu\n0.156353 0.323345 0.323345 Cu\n0.833008 0.676655 0.000000 Cu\n0.833008 0.000000 0.676655 Cu\n0.855544 0.678222 0.678222 Cu\n0.177322 0.321778 0.000000 Cu\n0.177322 0.000000 0.321778 Cu\n0.629453 0.800642 0.800642 Cu\n0.828811 0.199358 0.000000 Cu\n0.828811 0.000000 0.199358 Cu\n0.377073 0.194039 0.194039 Cu\n0.183034 0.805961 0.000000 Cu\n0.183034 0.000000 0.805961 Cu\n0.214322 0.651168 0.651168 Hg\n0.563154 0.348832 0.000000 Hg\n0.563154 0.000000 0.348832 Hg\n0.817901 0.353682 0.353682 Hg\n0.464219 0.646318 0.000000 Hg\n0.464219 0.000000 0.646318 Hg\n0.130362 0.226774 0.620709 Hg\n0.509653 0.379291 0.606064 Hg\n0.903589 0.393936 0.773226 Hg\n0.130362 0.620709 0.226774 Hg\n0.903589 0.773226 0.393936 Hg\n0.509653 0.606064 0.379291 Hg\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Cu",
"Hg"
],
"chemical_system": "Cu-Hg",
"density": 12.626264673565446,
"density_atomic": 0.05996758364519103,
"volume": 433.56757800737256,
"volume_molar": 10.0423268605103,
"formula_full": "Cu14 Hg12",
"formula_reduced": "Cu7Hg6",
"formula_anonymous": "A6B7",
"energy": -57.29932891,
"energy_per_atom": -2.2038203426923078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.29932891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007915,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.215000Z",
"spacegroup": 160
},
{
"id": "mp-22996",
"created_at": "2022-09-04T14:47:32.254746Z",
"structure_string": "Sb4 Se4 I4\n1.0\n4.187346 0.000000 0.000000\n0.000000 9.163713 0.000000\n0.000000 0.000000 11.100488\nSb Se I\n4 4 4\ndirect\n0.750000 0.599874 0.370689 Sb\n0.750000 0.099874 0.129311 Sb\n0.250000 0.400126 0.629311 Sb\n0.250000 0.900126 0.870689 Sb\n0.750000 0.834706 0.035392 Se\n0.250000 0.165294 0.964608 Se\n0.250000 0.665294 0.535392 Se\n0.750000 0.334706 0.464608 Se\n0.750000 0.029810 0.686711 I\n0.250000 0.970190 0.313289 I\n0.750000 0.529810 0.813289 I\n0.250000 0.470190 0.186711 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sb",
"Se",
"I"
],
"chemical_system": "I-Sb-Se",
"density": 5.10896610551264,
"density_atomic": 0.02817272443303626,
"volume": 425.9438957890919,
"volume_molar": 21.37578413587236,
"formula_full": "Sb4 Se4 I4",
"formula_reduced": "SbSeI",
"formula_anonymous": "ABC",
"energy": -43.81826988,
"energy_per_atom": -3.65152249,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.41426988,
"band_gap": 1.3811000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019081,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.098000Z",
"spacegroup": 62
},
{
"id": "mp-23483",
"created_at": "2022-09-04T14:47:38.663328Z",
"structure_string": "Rb2 Cr1 Cl4\n1.0\n-3.199153 3.199153 10.544222\n3.199153 -3.199153 10.544222\n3.199153 3.199153 -10.544222\nRb Cr Cl\n2 1 4\ndirect\n0.273271 0.273271 0.000000 Rb\n0.726729 0.726729 0.000000 Rb\n0.000000 0.000000 0.000000 Cr\n0.103130 0.103130 0.000000 Cl\n0.896870 0.896870 0.000000 Cl\n0.750000 0.250000 0.500000 Cl\n0.250000 0.750000 0.500000 Cl\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"Cl"
],
"chemical_system": "Cl-Cr-Rb",
"density": 1.4031120126548018,
"density_atomic": 0.01621636407050188,
"volume": 431.6627309036086,
"volume_molar": 37.13619609067904,
"formula_full": "Rb2 Cr1 Cl4",
"formula_reduced": "Rb2CrCl4",
"formula_anonymous": "AB2C4",
"energy": -29.410638859999995,
"energy_per_atom": -4.201519837142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.95463886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9992214,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.473000Z",
"spacegroup": 139
},
{
"id": "mp-1072802",
"created_at": "2022-09-04T14:47:38.673050Z",
"structure_string": "Ca2 Zn2 Sn2\n1.0\n2.311633 -4.003866 0.000000\n2.311633 4.003866 0.000000\n0.000000 0.000000 8.184329\nCa Zn Sn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.250000 Sn\n0.666667 0.333333 0.750000 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Sn"
],
"chemical_system": "Ca-Sn-Zn",
"density": 4.914704326571721,
"density_atomic": 0.03960406418278213,
"volume": 151.49960297783025,
"volume_molar": 15.205865570276815,
"formula_full": "Ca2 Zn2 Sn2",
"formula_reduced": "CaZnSn",
"formula_anonymous": "ABC",
"energy": -17.44344666,
"energy_per_atom": -2.9072411099999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.44344666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001414,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.453000Z",
"spacegroup": 194
},
{
"id": "mp-20939",
"created_at": "2022-09-04T14:47:27.603129Z",
"structure_string": "Pr1 Pb3\n1.0\n4.961554 0.000000 0.000000\n0.000000 4.961554 0.000000\n0.000000 0.000000 4.961554\nPr Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pr",
"Pb"
],
"chemical_system": "Pb-Pr",
"density": 10.366690560971358,
"density_atomic": 0.03274966214180658,
"volume": 122.13866459690283,
"volume_molar": 18.388405761024437,
"formula_full": "Pr1 Pb3",
"formula_reduced": "PrPb3",
"formula_anonymous": "AB3",
"energy": -17.48456663,
"energy_per_atom": -4.3711416575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.48456663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024905,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.941000Z",
"spacegroup": 221
},
{
"id": "mp-1183029",
"created_at": "2022-09-04T14:47:29.718424Z",
"structure_string": "Ag16 C48 N48 O32\n1.0\n7.728908 -0.000533 1.636583\n2.913745 14.194876 5.318195\n-0.026799 -0.375244 19.257096\nAg C N O\n16 48 48 32\ndirect\n0.637925 0.432059 0.785230 Ag\n0.853560 0.066948 0.714873 Ag\n0.090238 0.145906 0.074502 Ag\n0.144904 0.426310 0.949177 Ag\n0.909255 0.853245 0.926468 Ag\n0.482264 0.927282 0.448765 Ag\n0.771222 0.453902 0.322386 Ag\n0.224663 0.545862 0.678136 Ag\n0.688720 0.648214 0.573724 Ag\n0.450685 0.953799 0.822042 Ag\n0.855724 0.573752 0.051585 Ag\n0.364119 0.566488 0.214033 Ag\n0.146032 0.933143 0.285811 Ag\n0.310348 0.353672 0.425664 Ag\n0.549650 0.046585 0.178477 Ag\n0.520100 0.072789 0.551534 Ag\n0.194536 0.324897 0.215366 C\n0.093932 0.082060 0.389202 C\n0.632703 0.113007 0.332631 C\n0.804454 0.674827 0.785368 C\n0.757009 0.392360 0.540921 C\n0.282518 0.582424 0.392924 C\n0.514714 0.121410 0.992216 C\n0.308196 0.892727 0.041113 C\n0.696426 0.754049 0.339100 C\n0.365663 0.887194 0.667268 C\n0.819028 0.847241 0.530837 C\n0.303916 0.245196 0.661118 C\n0.273935 0.160049 0.843275 C\n0.484321 0.879359 0.007861 C\n0.966875 0.700518 0.165529 C\n0.789310 0.745985 0.161400 C\n0.564425 0.417285 0.110830 C\n0.908771 0.918573 0.610906 C\n0.717961 0.417398 0.607070 C\n0.742407 0.082938 0.892852 C\n0.242518 0.607278 0.459251 C\n0.371681 0.621269 0.492398 C\n0.254516 0.740756 0.704327 C\n0.833276 0.799343 0.334055 C\n0.723111 0.659477 0.343775 C\n0.196816 0.652798 0.969194 C\n0.947181 0.874114 0.554850 C\n0.256718 0.918021 0.107118 C\n0.033982 0.299724 0.834845 C\n0.805764 0.346023 0.030623 C\n0.921864 0.611799 0.833256 C\n0.626868 0.379147 0.507921 C\n0.691074 0.107678 0.959149 C\n0.077290 0.387500 0.167047 C\n0.437366 0.581548 0.888764 C\n0.727775 0.840747 0.157055 C\n0.168078 0.199650 0.664958 C\n0.375591 0.625554 0.945095 C\n0.701591 0.758361 0.796945 C\n0.275244 0.339979 0.656522 C\n0.263081 0.824430 0.715408 C\n0.211591 0.254690 0.838969 C\n0.626948 0.372914 0.054765 C\n0.735642 0.175586 0.284593 C\n0.183190 0.153389 0.469373 C\n0.297804 0.241168 0.204085 C\n0.055617 0.126580 0.445081 C\n0.743156 0.259425 0.295641 C\n0.509125 0.455686 0.156687 N\n0.020983 0.558716 0.872548 N\n0.679403 0.440995 0.661273 N\n0.978223 0.440382 0.127594 N\n0.946841 0.838572 0.327438 N\n0.067893 0.617351 0.493834 N\n0.113573 0.661364 0.171111 N\n0.254740 0.418816 0.653685 N\n0.480570 0.631628 0.520423 N\n0.321413 0.559216 0.338522 N\n0.751144 0.328880 0.305756 N\n0.336909 0.309060 0.829970 N\n0.708141 0.826435 0.510679 N\n0.450837 0.940467 0.628084 N\n0.547277 0.059923 0.371888 N\n0.055464 0.160238 0.670395 N\n0.612836 0.827612 0.807070 N\n0.672097 0.919452 0.154573 N\n0.631901 0.869641 0.980099 N\n0.499531 0.633666 0.984269 N\n0.931705 0.381189 0.506303 N\n0.844875 0.148432 0.225068 N\n0.820560 0.117826 0.993860 N\n0.884032 0.134742 0.484318 N\n0.245528 0.671339 0.694401 N\n0.878535 0.956961 0.656812 N\n0.118325 0.865878 0.515379 N\n0.216673 0.351707 0.275028 N\n0.491742 0.543715 0.842493 N\n0.367215 0.131275 0.020078 N\n0.741984 0.580805 0.346520 N\n0.123453 0.043499 0.343423 N\n0.957887 0.325271 0.010593 N\n0.525440 0.808309 0.330701 N\n0.155389 0.851251 0.775372 N\n0.218465 0.941756 0.161260 N\n0.782261 0.649018 0.725180 N\n0.475074 0.191486 0.670179 N\n0.294451 0.173786 0.489507 N\n0.329409 0.081315 0.845782 N\n0.178421 0.882337 0.006541 N\n0.780910 0.059814 0.838435 N\n0.044767 0.673631 0.989296 N\n0.517248 0.369155 0.480104 N\n0.663040 0.692413 0.169992 N\n0.503080 0.365176 0.015270 N\n0.385993 0.171658 0.194234 N\n0.887104 0.338476 0.829239 N\n0.951089 0.606098 0.464045 O\n0.497646 0.271918 0.825825 O\n0.966930 0.361952 0.444994 O\n0.129676 0.428720 0.283506 O\n0.593042 0.229077 0.675062 O\n0.844414 0.071021 0.216995 O\n0.773514 0.102222 0.464743 O\n0.049604 0.390960 0.536413 O\n0.340375 0.396960 0.035382 O\n0.942870 0.202762 0.181106 O\n0.222677 0.862831 0.945407 O\n0.502628 0.730023 0.174534 O\n0.156682 0.928428 0.783523 O\n0.502763 0.104895 0.674329 O\n0.499172 0.894779 0.326147 O\n0.867215 0.571841 0.716482 O\n0.280663 0.395543 0.825792 O\n0.031360 0.637358 0.554886 O\n0.058022 0.796771 0.819705 O\n0.717975 0.605927 0.174007 O\n0.229433 0.897592 0.535294 O\n0.324607 0.297013 0.319002 O\n0.020633 0.892556 0.036818 O\n0.552730 0.329780 0.963247 O\n0.450104 0.669715 0.035948 O\n0.674643 0.704296 0.681305 O\n0.775675 0.137203 0.055113 O\n0.978498 0.106909 0.964128 O\n0.155436 0.830392 0.463436 O\n0.845431 0.170761 0.535974 O\n0.662157 0.601278 0.964653 O\n0.405783 0.771268 0.326505 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ag",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-N-O",
"density": 2.72205581662145,
"density_atomic": 0.06770097798148325,
"volume": 2127.0002929556663,
"volume_molar": 8.895204972736291,
"formula_full": "Ag16 C48 N48 O32",
"formula_reduced": "AgC3N3O2",
"formula_anonymous": "AB2C3D3",
"energy": -1052.74770474,
"energy_per_atom": -7.310747949583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1013.43570474,
"band_gap": 2.3286,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.487000Z",
"spacegroup": 15
}
]
}