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=formation_energy&page=10138",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=10136",
"results": [
{
"id": "mp-1033259",
"created_at": "2022-09-04T14:43:08.033510Z",
"structure_string": "Mg6 Cd1 Bi1 O8\n1.0\n9.189305 -0.000000 0.000000\n-0.000000 4.574871 0.000000\n0.000000 0.000000 4.574871\nMg Cd Bi O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.235133 0.000000 0.500000 Mg\n0.764867 -0.000000 0.500000 Mg\n0.235133 0.500000 -0.000000 Mg\n0.764867 0.500000 0.000000 Mg\n-0.000000 -0.000000 0.000000 Cd\n0.500000 -0.000000 0.000000 Bi\n0.247836 -0.000000 -0.000000 O\n0.752164 0.000000 0.000000 O\n0.252922 0.500000 0.500000 O\n0.747078 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"Bi",
"O"
],
"chemical_system": "Bi-Cd-Mg-O",
"density": 5.1390608585960456,
"density_atomic": 0.08319162570497358,
"volume": 192.32705052238745,
"volume_molar": 7.238878563759055,
"formula_full": "Mg6 Cd1 Bi1 O8",
"formula_reduced": "Mg6CdBiO8",
"formula_anonymous": "ABC6D8",
"energy": -90.73715772,
"energy_per_atom": -5.6710723575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.24115772,
"band_gap": 2.6208,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.149000Z",
"spacegroup": 123
},
{
"id": "mp-569921",
"created_at": "2022-09-04T14:43:08.043226Z",
"structure_string": "Nb6 H24 C8 N2 Cl18\n1.0\n5.574162 -9.654731 0.000000\n5.574162 9.654731 0.000000\n0.000000 0.000000 8.912873\nNb H C N Cl\n6 24 8 2 18\ndirect\n0.908509 0.091491 0.859616 Nb\n0.091491 0.182982 0.140384 Nb\n0.182982 0.091491 0.859616 Nb\n0.908509 0.817018 0.859616 Nb\n0.817018 0.908509 0.140384 Nb\n0.091491 0.908509 0.140384 Nb\n0.593963 0.187926 0.471378 H\n0.406037 0.812074 0.528622 H\n0.440546 0.720273 0.916814 H\n0.720273 0.279727 0.083186 H\n0.279727 0.720273 0.916814 H\n0.513609 0.647416 0.692993 H\n0.187926 0.593963 0.528622 H\n0.279727 0.559454 0.916814 H\n0.866194 0.352584 0.307007 H\n0.486391 0.352584 0.307007 H\n0.486391 0.133806 0.307007 H\n0.647416 0.513609 0.307007 H\n0.720273 0.440546 0.083186 H\n0.593963 0.406037 0.471378 H\n0.133806 0.647416 0.692993 H\n0.866194 0.513609 0.307007 H\n0.352584 0.486391 0.692993 H\n0.513609 0.866194 0.692993 H\n0.559454 0.279727 0.083186 H\n0.812074 0.406037 0.471378 H\n0.647416 0.133806 0.307007 H\n0.406037 0.593963 0.528622 H\n0.352584 0.866194 0.692993 H\n0.133806 0.486391 0.692993 H\n0.813629 0.406815 0.348493 C\n0.666667 0.333333 0.123325 C\n0.593185 0.406815 0.348493 C\n0.593185 0.186371 0.348493 C\n0.406815 0.593185 0.651507 C\n0.333333 0.666667 0.876675 C\n0.186371 0.593185 0.651507 C\n0.406815 0.813629 0.651507 C\n0.666667 0.333333 0.291931 N\n0.333333 0.666667 0.708069 N\n0.205351 0.102676 0.316428 Cl\n0.000000 0.689494 0.000000 Cl\n0.102676 0.897324 0.683572 Cl\n0.802114 0.197886 0.700074 Cl\n0.897324 0.102676 0.316428 Cl\n0.197886 0.802114 0.299926 Cl\n0.310506 0.000000 0.000000 Cl\n0.310506 0.310506 0.000000 Cl\n0.395772 0.197886 0.700074 Cl\n0.197886 0.395772 0.299926 Cl\n0.802114 0.604228 0.700074 Cl\n0.689494 0.000000 0.000000 Cl\n0.604228 0.802114 0.299926 Cl\n0.000000 0.310506 0.000000 Cl\n0.794649 0.897324 0.683572 Cl\n0.897324 0.794649 0.316428 Cl\n0.102676 0.205351 0.683572 Cl\n0.689494 0.689494 0.000000 Cl\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Nb",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Nb",
"density": 2.3261767172096794,
"density_atomic": 0.06045893814992864,
"volume": 959.3287903298788,
"volume_molar": 9.96071208704665,
"formula_full": "Nb6 H24 C8 N2 Cl18",
"formula_reduced": "Nb3H12C4NCl9",
"formula_anonymous": "AB3C4D9E12",
"energy": -313.88352578,
"energy_per_atom": -5.41178492724138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.10952578,
"band_gap": 0.3084,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0474457,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.073000Z",
"spacegroup": 164
},
{
"id": "mp-1216723",
"created_at": "2022-09-04T14:43:08.105728Z",
"structure_string": "U4 B3 C5\n1.0\n3.228251 0.000000 0.000000\n0.000000 3.657213 0.000000\n0.000000 0.000000 11.842269\nU B C\n4 3 5\ndirect\n0.000000 0.000000 0.139712 U\n0.000000 0.500000 0.633978 U\n0.500000 0.500000 0.365080 U\n0.500000 0.000000 0.861925 U\n0.000000 0.500000 0.965681 B\n0.500000 0.500000 0.034963 B\n0.500000 0.000000 0.530622 B\n0.000000 0.000000 0.339500 C\n0.000000 0.500000 0.832077 C\n0.500000 0.500000 0.168512 C\n0.500000 0.000000 0.663028 C\n0.000000 0.000000 0.464923 C\n",
"nsites": 12,
"nelements": 3,
"elements": [
"U",
"B",
"C"
],
"chemical_system": "B-C-U",
"density": 12.406450229294922,
"density_atomic": 0.08582795701173002,
"volume": 139.81458277470094,
"volume_molar": 7.016525814749338,
"formula_full": "U4 B3 C5",
"formula_reduced": "U4B3C5",
"formula_anonymous": "A3B4C5",
"energy": -115.65557869,
"energy_per_atom": -9.637964890833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.65557869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8474433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.299000Z",
"spacegroup": 25
},
{
"id": "mp-505045",
"created_at": "2022-09-04T14:43:07.983822Z",
"structure_string": "Na20 In8 Te24\n1.0\n4.570273 -7.745311 0.000000\n4.570273 7.745311 0.000000\n0.000000 0.000000 23.885396\nNa In Te\n20 8 24\ndirect\n0.751420 0.745528 0.248353 Na\n0.248580 0.254472 0.748353 Na\n0.254472 0.248580 0.248353 Na\n0.745528 0.751420 0.748353 Na\n0.007582 0.503826 0.251117 Na\n0.992418 0.496174 0.751117 Na\n0.496174 0.992418 0.251117 Na\n0.503826 0.007582 0.751117 Na\n0.917590 0.564741 0.087869 Na\n0.082410 0.435259 0.587869 Na\n0.435259 0.082410 0.087869 Na\n0.564741 0.917590 0.587869 Na\n0.159178 0.318442 0.413346 Na\n0.840822 0.681558 0.913346 Na\n0.681558 0.840822 0.413346 Na\n0.318442 0.159178 0.913346 Na\n0.183786 0.432680 0.000154 Na\n0.816214 0.567320 0.500154 Na\n0.567320 0.816214 0.000154 Na\n0.432680 0.183786 0.500154 Na\n0.966185 0.033815 0.119845 In\n0.033815 0.966185 0.619845 In\n0.734107 0.265893 0.377680 In\n0.265893 0.734107 0.877680 In\n0.216232 0.783768 0.382808 In\n0.783768 0.216232 0.882808 In\n0.487652 0.512348 0.120217 In\n0.512348 0.487652 0.620217 In\n0.780267 0.219733 0.003434 Te\n0.219733 0.780267 0.503434 Te\n0.877680 0.122320 0.307725 Te\n0.122320 0.877680 0.807725 Te\n0.629631 0.370369 0.191091 Te\n0.370369 0.629631 0.691091 Te\n0.969330 0.030670 0.999239 Te\n0.030670 0.969330 0.499239 Te\n0.859438 0.623864 0.359819 Te\n0.140562 0.376136 0.859819 Te\n0.376136 0.140562 0.359819 Te\n0.623864 0.859438 0.859819 Te\n0.132293 0.392673 0.141041 Te\n0.867707 0.607327 0.641041 Te\n0.607327 0.867707 0.141041 Te\n0.392673 0.132293 0.641041 Te\n0.547482 0.452518 0.008318 Te\n0.452518 0.547482 0.508318 Te\n0.370783 0.629217 0.325000 Te\n0.629217 0.370783 0.825000 Te\n0.877648 0.122352 0.676149 Te\n0.122352 0.877648 0.176149 Te\n0.795703 0.204297 0.489896 Te\n0.204297 0.795703 0.989896 Te\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Na",
"In",
"Te"
],
"chemical_system": "In-Na-Te",
"density": 4.360747480591544,
"density_atomic": 0.03075104638071808,
"volume": 1690.9993681582723,
"volume_molar": 19.583531192538803,
"formula_full": "Na20 In8 Te24",
"formula_reduced": "Na5(InTe3)2",
"formula_anonymous": "A2B5C6",
"energy": -170.38925737,
"energy_per_atom": -3.2767164878846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.26125737,
"band_gap": 0.8645,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0307232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.925000Z",
"spacegroup": 36
},
{
"id": "mp-7660",
"created_at": "2022-09-04T14:43:07.985636Z",
"structure_string": "Ba1 Rh1 F6\n1.0\n3.287181 -3.806558 0.000000\n3.287181 3.806558 0.000000\n-1.120816 0.000000 4.902981\nBa Rh F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Rh\n0.720734 0.720734 0.073072 F\n0.073072 0.720734 0.720734 F\n0.926928 0.279266 0.279266 F\n0.279266 0.279266 0.926928 F\n0.279266 0.926928 0.279266 F\n0.720734 0.073072 0.720734 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Rh",
"F"
],
"chemical_system": "Ba-F-Rh",
"density": 4.793795240146602,
"density_atomic": 0.06519941687783894,
"volume": 122.70048388606331,
"volume_molar": 9.236494816024813,
"formula_full": "Ba1 Rh1 F6",
"formula_reduced": "BaRhF6",
"formula_anonymous": "ABC6",
"energy": -43.06645715,
"energy_per_atom": -5.38330714375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.29445715,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000856,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.875000Z",
"spacegroup": 166
},
{
"id": "mp-1191071",
"created_at": "2022-09-04T14:43:07.987929Z",
"structure_string": "Nb1 H12 N3 O8\n1.0\n-3.540203 3.540203 4.214085\n3.540203 -3.540203 4.214085\n3.540203 3.540203 -4.214085\nNb H N O\n1 12 3 8\ndirect\n0.000000 0.000000 0.000000 Nb\n0.431579 0.776483 0.570019 H\n0.206464 0.861560 0.429981 H\n0.793536 0.223517 0.655097 H\n0.568421 0.138440 0.344903 H\n0.138440 0.568421 0.344903 H\n0.223517 0.793536 0.655097 H\n0.776483 0.431579 0.570019 H\n0.861560 0.206464 0.429981 H\n0.480244 0.480244 0.826836 H\n0.653409 0.653409 0.173164 H\n0.346591 0.519756 0.000000 H\n0.519756 0.346591 0.000000 H\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.807432 0.807432 0.581820 O\n0.225612 0.225612 0.418180 O\n0.774388 0.192568 0.000000 O\n0.192568 0.774388 0.000000 O\n0.035852 0.035852 0.721303 O\n0.314549 0.314549 0.278697 O\n0.685451 0.964148 0.000000 O\n0.964148 0.685451 0.000000 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Nb",
"H",
"N",
"O"
],
"chemical_system": "H-N-Nb-O",
"density": 2.161667835120416,
"density_atomic": 0.11360347798732105,
"volume": 211.2611376447345,
"volume_molar": 5.301017950059693,
"formula_full": "Nb1 H12 N3 O8",
"formula_reduced": "NbH12N3O8",
"formula_anonymous": "AB3C8D12",
"energy": -135.36591481,
"energy_per_atom": -5.640246450416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.56291481,
"band_gap": 2.4441,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001773,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.819000Z",
"spacegroup": 121
},
{
"id": "mp-1095909",
"created_at": "2022-09-04T14:43:07.999927Z",
"structure_string": "Li1 Ta2 Re1\n1.0\n-5.302814 6.891848 9.122573\n5.302814 -6.891848 9.122573\n5.302814 6.891848 -9.122573\nLi Ta Re\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.285756 0.285756 Ta\n0.000000 0.714244 0.714244 Ta\n0.000000 0.500000 0.500000 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ta",
"Re"
],
"chemical_system": "Li-Re-Ta",
"density": 0.6911254705512322,
"density_atomic": 0.0029994426874876113,
"volume": 1333.581073806239,
"volume_molar": 200.775323533328,
"formula_full": "Li1 Ta2 Re1",
"formula_reduced": "LiTa2Re",
"formula_anonymous": "ABC2",
"energy": -20.7525039,
"energy_per_atom": -5.188125975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.7525039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1847266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.199000Z",
"spacegroup": 71
},
{
"id": "mp-6754",
"created_at": "2022-09-04T14:43:08.003206Z",
"structure_string": "Tm1 Ni2 B2 C1\n1.0\n-1.746432 1.746432 5.240955\n1.746432 -1.746432 5.240955\n1.746432 1.746432 -5.240955\nTm Ni B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Tm\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.358009 0.358009 0.000000 B\n0.641991 0.641991 0.000000 B\n0.500000 0.500000 0.000000 C\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Tm",
"Ni",
"B",
"C"
],
"chemical_system": "B-C-Ni-Tm",
"density": 8.309262229712736,
"density_atomic": 0.09383772441902452,
"volume": 63.94016944835002,
"volume_molar": 6.417611677270256,
"formula_full": "Tm1 Ni2 B2 C1",
"formula_reduced": "TmNi2B2C",
"formula_anonymous": "ABC2D2",
"energy": -41.76249282,
"energy_per_atom": -6.96041547,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.76249282,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028138,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.213000Z",
"spacegroup": 139
},
{
"id": "mp-818535",
"created_at": "2022-09-04T14:43:08.010095Z",
"structure_string": "Rb8 Te4 Mo12 O60\n1.0\n9.926813 0.000000 0.000000\n0.000000 10.640958 0.000000\n0.000000 6.570417 15.871543\nRb Te Mo O\n8 4 12 60\ndirect\n0.131445 0.726120 0.244446 Rb\n0.631445 0.273880 0.255554 Rb\n0.868555 0.273880 0.755554 Rb\n0.368555 0.726120 0.744446 Rb\n0.137504 0.088530 0.588779 Rb\n0.637504 0.911470 0.911221 Rb\n0.862496 0.911470 0.411221 Rb\n0.362496 0.088530 0.088779 Rb\n0.140545 0.437329 0.938834 Te\n0.640545 0.562671 0.561166 Te\n0.859455 0.562671 0.061166 Te\n0.359455 0.437329 0.438834 Te\n0.244398 0.739829 0.991662 Mo\n0.744398 0.260171 0.508338 Mo\n0.755602 0.260171 0.008338 Mo\n0.255602 0.739829 0.491662 Mo\n0.995884 0.188120 0.160386 Mo\n0.495884 0.811880 0.339614 Mo\n0.004116 0.811880 0.839614 Mo\n0.504116 0.188120 0.660386 Mo\n0.242879 0.410498 0.157574 Mo\n0.742879 0.589502 0.342426 Mo\n0.757121 0.589502 0.842426 Mo\n0.257121 0.410498 0.657574 Mo\n0.023386 0.599987 0.098053 O\n0.523386 0.400013 0.401947 O\n0.976614 0.400013 0.901947 O\n0.476614 0.599987 0.598053 O\n0.140190 0.626539 0.914064 O\n0.640190 0.373461 0.585936 O\n0.859810 0.373461 0.085936 O\n0.359810 0.626539 0.414064 O\n0.139900 0.342114 0.057232 O\n0.639900 0.657886 0.442768 O\n0.860100 0.657886 0.942768 O\n0.360100 0.342114 0.557232 O\n0.090644 0.841910 0.933786 O\n0.590644 0.158090 0.566214 O\n0.909356 0.158090 0.066214 O\n0.409356 0.841910 0.433786 O\n0.086013 0.305640 0.207723 O\n0.586013 0.694360 0.292277 O\n0.913987 0.694360 0.792277 O\n0.413987 0.305640 0.707723 O\n0.203740 0.555124 0.554282 O\n0.703740 0.444876 0.945718 O\n0.796260 0.444876 0.445718 O\n0.296260 0.555124 0.054282 O\n0.228474 0.813590 0.565170 O\n0.728474 0.186410 0.934830 O\n0.771526 0.186410 0.434830 O\n0.271526 0.813590 0.065170 O\n0.124462 0.800422 0.419561 O\n0.624462 0.199578 0.080439 O\n0.875538 0.199578 0.580439 O\n0.375538 0.800422 0.919561 O\n0.122956 0.877741 0.759906 O\n0.622956 0.122259 0.740094 O\n0.877044 0.122259 0.240094 O\n0.377044 0.877741 0.259906 O\n0.114083 0.058643 0.180499 O\n0.614083 0.941357 0.319501 O\n0.885917 0.941357 0.819501 O\n0.385917 0.058643 0.680499 O\n0.129055 0.289837 0.676556 O\n0.629055 0.710163 0.823444 O\n0.870945 0.710163 0.323444 O\n0.370945 0.289837 0.176556 O\n0.226081 0.490333 0.726615 O\n0.726081 0.509667 0.773385 O\n0.773919 0.509667 0.273385 O\n0.273919 0.490333 0.226615 O\n0.156246 0.154213 0.892811 O\n0.656246 0.845787 0.607189 O\n0.843754 0.845787 0.107189 O\n0.343754 0.154213 0.392811 O\n0.198829 0.398039 0.403371 O\n0.698829 0.601961 0.096629 O\n0.801171 0.601961 0.596629 O\n0.301171 0.398039 0.903371 O\n0.225565 0.131065 0.380557 O\n0.725565 0.868935 0.119443 O\n0.774435 0.868935 0.619443 O\n0.274435 0.131065 0.880557 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Rb",
"Te",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb-Te",
"density": 3.2738713807580964,
"density_atomic": 0.050103673220093965,
"volume": 1676.523787607492,
"volume_molar": 12.019359805310312,
"formula_full": "Rb8 Te4 Mo12 O60",
"formula_reduced": "Rb2Te(MoO5)3",
"formula_anonymous": "AB2C3D15",
"energy": -563.59138368,
"energy_per_atom": -6.709421234285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -515.50738368,
"band_gap": 0.0593999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.719000Z",
"spacegroup": 14
},
{
"id": "mp-1182599",
"created_at": "2022-09-04T14:43:08.023631Z",
"structure_string": "B8 N4 O22\n1.0\n10.132516 0.000000 0.000000\n0.000000 7.850128 0.000000\n0.000000 2.148893 7.875937\nB N O\n8 4 22\ndirect\n0.712252 0.925900 0.873858 B\n0.212252 0.074100 0.126142 B\n0.856821 0.662263 0.656543 B\n0.356821 0.337737 0.343457 B\n0.712493 0.593767 0.920822 B\n0.212493 0.406233 0.079178 B\n0.707334 0.930549 0.560826 B\n0.207334 0.069451 0.439174 B\n0.960831 0.760519 0.224076 N\n0.460831 0.239481 0.775924 N\n0.876650 0.124746 0.936782 N\n0.376650 0.875254 0.063218 N\n0.744728 0.049228 0.967461 O\n0.244728 0.950772 0.032539 O\n0.979247 0.613098 0.615938 O\n0.479247 0.386902 0.384062 O\n0.634865 0.458643 0.007970 O\n0.134865 0.541357 0.992030 O\n0.633422 0.005698 0.421550 O\n0.133422 0.994302 0.578450 O\n0.943362 0.061201 0.848835 O\n0.443362 0.938799 0.151165 O\n0.703523 0.752813 0.962809 O\n0.203523 0.247187 0.037191 O\n0.689534 0.989297 0.704122 O\n0.189534 0.010703 0.295878 O\n0.798115 0.561448 0.802066 O\n0.298115 0.438552 0.197934 O\n0.798931 0.805848 0.546344 O\n0.298931 0.194152 0.453656 O\n0.793957 0.392531 0.379788 O\n0.293957 0.607469 0.620212 O\n0.899235 0.315548 0.379771 O\n0.399235 0.684452 0.620229 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"B",
"N",
"O"
],
"chemical_system": "B-N-O",
"density": 1.3107519988894767,
"density_atomic": 0.05427285238525323,
"volume": 626.4642174811937,
"volume_molar": 11.096046172867652,
"formula_full": "B8 N4 O22",
"formula_reduced": "B4N2O11",
"formula_anonymous": "A2B4C11",
"energy": -225.78722244,
"energy_per_atom": -6.64080066,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.24522244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.935000Z",
"spacegroup": 4
},
{
"id": "mp-18321",
"created_at": "2022-09-04T14:43:08.005134Z",
"structure_string": "Hg8 Te8 O28\n1.0\n3.774661 6.655241 0.000000\n-3.774661 6.655241 0.000000\n0.000000 5.395647 12.593213\nHg Te O\n8 8 28\ndirect\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.234114 0.765886 0.750000 Hg\n0.765886 0.234114 0.250000 Hg\n0.709513 0.290487 0.750000 Hg\n0.290487 0.709513 0.250000 Hg\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.221825 0.229042 0.742928 Te\n0.770958 0.778175 0.757072 Te\n0.778175 0.770958 0.257072 Te\n0.229042 0.221825 0.242928 Te\n0.287033 0.789048 0.954639 O\n0.210952 0.712967 0.545361 O\n0.712967 0.210952 0.045361 O\n0.789048 0.287033 0.454639 O\n0.377946 0.960857 0.699484 O\n0.039143 0.622054 0.800516 O\n0.622054 0.039143 0.300516 O\n0.960857 0.377946 0.199484 O\n0.422536 0.285311 0.601435 O\n0.714689 0.577464 0.898565 O\n0.577464 0.714689 0.398565 O\n0.285311 0.422536 0.101435 O\n0.127814 0.168211 0.994543 O\n0.831789 0.872186 0.505457 O\n0.872186 0.831789 0.005457 O\n0.168211 0.127814 0.494543 O\n0.110908 0.002446 0.346334 O\n0.997554 0.889092 0.153666 O\n0.889092 0.997554 0.653666 O\n0.002446 0.110908 0.846334 O\n0.388786 0.992221 0.170954 O\n0.007779 0.611214 0.329046 O\n0.611214 0.007779 0.829046 O\n0.992221 0.388786 0.670954 O\n0.544207 0.580550 0.105941 O\n0.419450 0.455793 0.394059 O\n0.455793 0.419450 0.894059 O\n0.580550 0.544207 0.605941 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Hg",
"Te",
"O"
],
"chemical_system": "Hg-O-Te",
"density": 8.066302070204083,
"density_atomic": 0.06954155394516444,
"volume": 632.7152257008132,
"volume_molar": 8.659773068557879,
"formula_full": "Hg8 Te8 O28",
"formula_reduced": "Hg2Te2O7",
"formula_anonymous": "A2B2C7",
"energy": -217.56381639,
"energy_per_atom": -4.944632190681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.32781639,
"band_gap": 1.5682000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0088582,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.033000Z",
"spacegroup": 15
},
{
"id": "mp-1227071",
"created_at": "2022-09-04T14:43:08.012035Z",
"structure_string": "Ca1 Mn3 O4\n1.0\n3.274644 0.000000 0.000000\n0.000000 3.274644 0.000000\n0.000000 0.000000 9.102097\nCa Mn O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.742263 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.257737 Mn\n0.000000 0.000000 0.259823 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.740177 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.574605789375607,
"density_atomic": 0.08196347099572585,
"volume": 97.60445601940377,
"volume_molar": 7.347347161900984,
"formula_full": "Ca1 Mn3 O4",
"formula_reduced": "CaMn3O4",
"formula_anonymous": "AB3C4",
"energy": -67.44595413,
"energy_per_atom": -8.43074426625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.69395413,
"band_gap": 0.5937999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0017225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.241000Z",
"spacegroup": 123
}
]
}