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=52",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=50",
"results": [
{
"id": "mp-1211729",
"created_at": "2022-09-04T14:42:23.754245Z",
"structure_string": "K1 Cr2 Fe1 H2 O8\n1.0\n2.772037 5.454547 0.000000\n-2.772037 5.454547 0.000000\n0.000000 3.214974 7.098468\nK Cr Fe H O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 K\n0.394296 0.394296 0.282102 Cr\n0.605704 0.605704 0.717898 Cr\n0.000000 0.000000 0.000000 Fe\n0.824831 0.824831 0.075810 H\n0.175169 0.175169 0.924190 H\n0.743407 0.228856 0.185429 O\n0.256593 0.771144 0.814571 O\n0.771144 0.256593 0.814571 O\n0.228856 0.743407 0.185429 O\n0.644460 0.644460 0.492930 O\n0.355540 0.355540 0.507070 O\n0.259001 0.259001 0.245490 O\n0.740999 0.740999 0.754510 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"K",
"Cr",
"Fe",
"H",
"O"
],
"chemical_system": "Cr-Fe-H-K-O",
"density": 2.544615318962907,
"density_atomic": 0.06521923496088519,
"volume": 214.66059834029653,
"volume_molar": 9.233688134507771,
"formula_full": "K1 Cr2 Fe1 H2 O8",
"formula_reduced": "KCr2Fe(HO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -91.97982148,
"energy_per_atom": -6.569987248571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.22982148,
"band_gap": 0.4241000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0004343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.602000Z",
"spacegroup": 12
},
{
"id": "mp-771009",
"created_at": "2022-09-04T14:42:23.766761Z",
"structure_string": "Na4 Co2 Si2 C2 O14\n1.0\n6.333862 0.000000 0.000000\n0.000000 5.155384 0.000000\n0.000000 0.331183 9.013678\nNa Co Si C O\n4 2 2 2 14\ndirect\n0.986372 0.762595 0.757295 Na\n0.513628 0.762595 0.757295 Na\n0.486372 0.237405 0.242705 Na\n0.013628 0.237405 0.242705 Na\n0.250000 0.209623 0.657698 Co\n0.750000 0.790377 0.342302 Co\n0.750000 0.288344 0.567674 Si\n0.250000 0.711656 0.432326 Si\n0.250000 0.274405 0.920001 C\n0.750000 0.725595 0.079999 C\n0.750000 0.695678 0.943823 O\n0.250000 0.049658 0.857807 O\n0.250000 0.465066 0.818757 O\n0.954445 0.214766 0.674683 O\n0.545555 0.214766 0.674683 O\n0.250000 0.872895 0.584970 O\n0.750000 0.604315 0.530075 O\n0.250000 0.395685 0.469925 O\n0.750000 0.127105 0.415030 O\n0.454445 0.785234 0.325317 O\n0.045555 0.785234 0.325317 O\n0.750000 0.534934 0.181243 O\n0.750000 0.950342 0.142193 O\n0.250000 0.304322 0.056177 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"Co",
"Si",
"C",
"O"
],
"chemical_system": "C-Co-Na-O-Si",
"density": 2.899936977254881,
"density_atomic": 0.0815416670484749,
"volume": 294.32805176441235,
"volume_molar": 7.385353988924407,
"formula_full": "Na4 Co2 Si2 C2 O14",
"formula_reduced": "Na2CoSiCO7",
"formula_anonymous": "ABCD2E7",
"energy": -167.66704366000002,
"energy_per_atom": -6.9861268191666674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.77304366,
"band_gap": 0.1562999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.884000Z",
"spacegroup": 11
},
{
"id": "mp-1038238",
"created_at": "2022-09-04T14:42:23.086389Z",
"structure_string": "Mg30 Ti1 Al1 O32\n1.0\n8.531904 0.000000 0.000000\n0.000000 8.538346 0.000000\n0.000000 0.000000 8.538346\nMg Ti Al O\n30 1 1 32\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.251607 0.251607 Mg\n0.000000 0.251607 0.748393 Mg\n0.000000 0.748393 0.251607 Mg\n0.000000 0.748393 0.748393 Mg\n0.500000 0.250810 0.250810 Mg\n0.500000 0.250810 0.749190 Mg\n0.500000 0.749190 0.250810 Mg\n0.500000 0.749190 0.749190 Mg\n0.250562 0.000000 0.251053 Mg\n0.250562 0.000000 0.748947 Mg\n0.250192 0.500000 0.250650 Mg\n0.250192 0.500000 0.749350 Mg\n0.749438 0.000000 0.251053 Mg\n0.749438 0.000000 0.748947 Mg\n0.749808 0.500000 0.250650 Mg\n0.749808 0.500000 0.749350 Mg\n0.250562 0.251053 0.000000 Mg\n0.250192 0.250650 0.500000 Mg\n0.250562 0.748947 0.000000 Mg\n0.250192 0.749350 0.500000 Mg\n0.749438 0.251053 0.000000 Mg\n0.749808 0.250650 0.500000 Mg\n0.749438 0.748947 0.000000 Mg\n0.749808 0.749350 0.500000 Mg\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.235498 0.000000 0.000000 O\n0.249445 0.000000 0.500000 O\n0.249445 0.500000 0.000000 O\n0.258837 0.500000 0.500000 O\n0.764502 0.000000 0.000000 O\n0.750555 0.000000 0.500000 O\n0.750555 0.500000 0.000000 O\n0.741163 0.500000 0.500000 O\n0.249716 0.249633 0.249633 O\n0.249716 0.249633 0.750367 O\n0.249716 0.750367 0.249633 O\n0.249716 0.750367 0.750367 O\n0.750284 0.249633 0.249633 O\n0.750284 0.249633 0.750367 O\n0.750284 0.750367 0.249633 O\n0.750284 0.750367 0.750367 O\n0.000000 0.000000 0.232961 O\n0.000000 0.000000 0.767039 O\n0.000000 0.500000 0.237054 O\n0.000000 0.500000 0.762946 O\n0.500000 0.000000 0.247350 O\n0.500000 0.000000 0.752650 O\n0.500000 0.500000 0.248099 O\n0.500000 0.500000 0.751901 O\n0.000000 0.232961 0.000000 O\n0.000000 0.237054 0.500000 O\n0.000000 0.767039 0.000000 O\n0.000000 0.762946 0.500000 O\n0.500000 0.247350 0.000000 O\n0.500000 0.248099 0.500000 O\n0.500000 0.752650 0.000000 O\n0.500000 0.751901 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Al",
"O"
],
"chemical_system": "Al-Mg-O-Ti",
"density": 3.513214839345176,
"density_atomic": 0.10289316213721957,
"volume": 622.0044040890572,
"volume_molar": 5.852809491819096,
"formula_full": "Mg30 Ti1 Al1 O32",
"formula_reduced": "Mg30TiAlO32",
"formula_anonymous": "ABC30D32",
"energy": -409.01968218,
"energy_per_atom": -6.3909325340625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.03568218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.55988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.533000Z",
"spacegroup": 123
},
{
"id": "mp-1100746",
"created_at": "2022-09-04T14:42:21.904705Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.443826 4.905260 0.000000\n-1.443826 4.905260 0.000000\n0.000000 3.085461 20.506228\nLi Mn Co O\n9 2 5 16\ndirect\n0.246926 0.246926 0.818636 Li\n0.735670 0.735670 0.945227 Li\n0.264330 0.264330 0.054773 Li\n0.753074 0.753074 0.181364 Li\n0.248921 0.248921 0.312587 Li\n0.749881 0.749881 0.441076 Li\n0.250119 0.250119 0.558924 Li\n0.751079 0.751079 0.687413 Li\n0.000000 0.000000 0.000000 Li\n0.999091 0.999091 0.751167 Mn\n0.000909 0.000909 0.248833 Mn\n0.488286 0.488286 0.886900 Co\n0.511714 0.511714 0.113100 Co\n0.500189 0.500189 0.375583 Co\n0.000000 0.000000 0.500000 Co\n0.499811 0.499811 0.624417 Co\n0.386200 0.386200 0.723142 O\n0.894286 0.894286 0.836426 O\n0.375432 0.375432 0.962371 O\n0.886038 0.886038 0.097981 O\n0.387149 0.387149 0.225314 O\n0.893649 0.893649 0.340298 O\n0.382849 0.382849 0.470311 O\n0.886003 0.886003 0.595210 O\n0.113962 0.113962 0.902019 O\n0.624568 0.624568 0.037629 O\n0.105714 0.105714 0.163574 O\n0.613800 0.613800 0.276858 O\n0.113997 0.113997 0.404790 O\n0.617151 0.617151 0.529689 O\n0.106351 0.106351 0.659702 O\n0.612851 0.612851 0.774686 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.133287429924313,
"density_atomic": 0.11016846816771406,
"volume": 290.46423656617486,
"volume_molar": 5.466301619835763,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -206.8039395,
"energy_per_atom": -6.462623109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.2859395,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.695709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.391000Z",
"spacegroup": 12
},
{
"id": "mp-25977",
"created_at": "2022-09-04T14:42:23.593497Z",
"structure_string": "Li4 Fe4 P16 O48\n1.0\n8.379330 0.000000 0.000000\n0.000000 9.399288 0.000000\n0.000000 0.000000 12.804987\nLi Fe P O\n4 4 16 48\ndirect\n0.002581 0.750000 0.000000 Li\n0.502581 0.750000 0.500000 Li\n0.497419 0.250000 0.500000 Li\n0.997419 0.250000 0.000000 Li\n0.870863 0.750000 0.500000 Fe\n0.129137 0.250000 0.500000 Fe\n0.629137 0.250000 0.000000 Fe\n0.370863 0.750000 0.000000 Fe\n0.467462 0.490111 0.848156 P\n0.532538 0.990111 0.848156 P\n0.967462 0.490111 0.651844 P\n0.177176 0.993958 0.862938 P\n0.177176 0.506042 0.137062 P\n0.822824 0.006042 0.137062 P\n0.467462 0.009889 0.151844 P\n0.532538 0.509889 0.151844 P\n0.032538 0.509889 0.348156 P\n0.967462 0.009889 0.348156 P\n0.322824 0.006042 0.362938 P\n0.677176 0.506042 0.362938 P\n0.322824 0.493958 0.637062 P\n0.677176 0.993958 0.637062 P\n0.032538 0.990111 0.651844 P\n0.822824 0.493958 0.862938 P\n0.872257 0.878741 0.373774 O\n0.467078 0.371772 0.927962 O\n0.532922 0.871772 0.927962 O\n0.809892 0.366637 0.936103 O\n0.190108 0.633363 0.063897 O\n0.809892 0.133363 0.063897 O\n0.467078 0.128228 0.072038 O\n0.532922 0.628228 0.072038 O\n0.093235 0.376646 0.101431 O\n0.906765 0.876646 0.101431 O\n0.372257 0.878741 0.126226 O\n0.627743 0.378741 0.126226 O\n0.352979 0.465289 0.179516 O\n0.647021 0.965289 0.179516 O\n0.097015 0.574524 0.240882 O\n0.902985 0.074524 0.240882 O\n0.402985 0.074524 0.259118 O\n0.597015 0.574524 0.259118 O\n0.147021 0.965289 0.320484 O\n0.852979 0.465289 0.320484 O\n0.127743 0.378741 0.373774 O\n0.190108 0.866637 0.936103 O\n0.406765 0.876646 0.398569 O\n0.593235 0.376646 0.398569 O\n0.032922 0.628228 0.427962 O\n0.967078 0.128228 0.427962 O\n0.309892 0.133363 0.436103 O\n0.690108 0.633363 0.436103 O\n0.309892 0.366637 0.563897 O\n0.690108 0.866637 0.563897 O\n0.032922 0.871772 0.572038 O\n0.967078 0.371772 0.572038 O\n0.406765 0.623354 0.601431 O\n0.593235 0.123354 0.601431 O\n0.127743 0.121259 0.626226 O\n0.872257 0.621259 0.626226 O\n0.147021 0.534711 0.679516 O\n0.852979 0.034711 0.679516 O\n0.402985 0.425476 0.740882 O\n0.597015 0.925476 0.740882 O\n0.097015 0.925476 0.759118 O\n0.902985 0.425476 0.759118 O\n0.352979 0.034711 0.820484 O\n0.647021 0.534711 0.820484 O\n0.372257 0.621259 0.873774 O\n0.906765 0.623354 0.898569 O\n0.093235 0.123354 0.898569 O\n0.627743 0.121259 0.873774 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.4939687565422783,
"density_atomic": 0.07139192679245715,
"volume": 1008.5173945411303,
"volume_molar": 8.435324595604365,
"formula_full": "Li4 Fe4 P16 O48",
"formula_reduced": "LiFe(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -549.2431524599999,
"energy_per_atom": -7.628377117499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -507.24315246,
"band_gap": 2.938,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9993384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.507000Z",
"spacegroup": 60
},
{
"id": "mp-1022039",
"created_at": "2022-09-04T14:42:22.330494Z",
"structure_string": "Mg12 V2 Ni2\n1.0\n4.806089 0.000000 0.000000\n0.000000 6.057890 0.000000\n0.000000 0.000000 10.467141\nMg V Ni\n12 2 2\ndirect\n0.500000 0.248243 0.083072 Mg\n0.500000 0.751757 0.083072 Mg\n0.000000 0.245692 0.910610 Mg\n0.000000 0.754308 0.910610 Mg\n0.000000 0.500000 0.175243 Mg\n0.000000 0.500000 0.672219 Mg\n0.500000 0.748243 0.583072 Mg\n0.500000 0.251757 0.583072 Mg\n0.000000 0.745692 0.410610 Mg\n0.000000 0.254308 0.410610 Mg\n0.000000 0.000000 0.675243 Mg\n0.000000 0.000000 0.172219 Mg\n0.500000 0.500000 0.832676 V\n0.500000 0.000000 0.332676 V\n0.500000 0.500000 0.332503 Ni\n0.500000 0.000000 0.832503 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"V",
"Ni"
],
"chemical_system": "Mg-Ni-V",
"density": 2.7839989342492206,
"density_atomic": 0.05250234678355464,
"volume": 304.7482823189095,
"volume_molar": 11.470231578079328,
"formula_full": "Mg12 V2 Ni2",
"formula_reduced": "Mg6VNi",
"formula_anonymous": "ABC6",
"energy": -46.06053787,
"energy_per_atom": -2.878783616875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.06053787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3611787,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.563000Z",
"spacegroup": 38
},
{
"id": "mp-1023499",
"created_at": "2022-09-04T14:42:22.334901Z",
"structure_string": "Na1 Mg15\n1.0\n3.221975 -5.580625 0.000000\n3.221975 5.580625 0.000000\n0.000000 0.000000 10.392458\nNa Mg\n1 15\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Mg\n0.000970 0.500485 0.500000 Mg\n0.999942 0.499971 0.000000 Mg\n0.499515 0.500485 0.500000 Mg\n0.500029 0.499971 0.000000 Mg\n0.499515 0.999030 0.500000 Mg\n0.500029 0.000058 0.000000 Mg\n0.167335 0.334670 0.247426 Mg\n0.167335 0.334670 0.752574 Mg\n0.167335 0.832665 0.247426 Mg\n0.167335 0.832665 0.752574 Mg\n0.665330 0.832665 0.247426 Mg\n0.665330 0.832665 0.752574 Mg\n0.666667 0.333333 0.250230 Mg\n0.666667 0.333333 0.749770 Mg\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Na",
"Mg"
],
"chemical_system": "Mg-Na",
"density": 1.7220276034311974,
"density_atomic": 0.042812116873542805,
"volume": 373.72597218820874,
"volume_molar": 14.066440063657739,
"formula_full": "Na1 Mg15",
"formula_reduced": "NaMg15",
"formula_anonymous": "AB15",
"energy": -24.84018488,
"energy_per_atom": -1.552511555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.84018488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.791000Z",
"spacegroup": 187
},
{
"id": "mp-1226468",
"created_at": "2022-09-04T14:42:22.101709Z",
"structure_string": "Ce1 Zn1 Ag1 P2\n1.0\n2.085272 -3.611796 0.000000\n2.085272 3.611796 0.000000\n0.000000 0.000000 6.741512\nCe Zn Ag P\n1 1 1 2\ndirect\n0.333333 0.666667 0.006967 Ce\n0.666667 0.333333 0.630436 Zn\n0.000000 0.000000 0.364086 Ag\n0.000000 0.000000 0.752255 P\n0.666667 0.333333 0.246257 P\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Ce",
"Zn",
"Ag",
"P"
],
"chemical_system": "Ag-Ce-P-Zn",
"density": 6.137641996537944,
"density_atomic": 0.04923758825915746,
"volume": 101.54843437259693,
"volume_molar": 12.230779314988022,
"formula_full": "Ce1 Zn1 Ag1 P2",
"formula_reduced": "CeZnAgP2",
"formula_anonymous": "ABCD2",
"energy": -24.11525966,
"energy_per_atom": -4.823051932,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.11525966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996495,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.839000Z",
"spacegroup": 156
},
{
"id": "mp-675930",
"created_at": "2022-09-04T14:42:22.729821Z",
"structure_string": "In6 As2 Se6\n1.0\n4.246303 0.000000 0.000000\n0.000000 6.130055 0.000000\n0.000000 0.000000 17.091653\nIn As Se\n6 2 6\ndirect\n0.500000 0.492230 0.933919 In\n0.000000 0.992230 0.066081 In\n0.000000 0.997547 0.305804 In\n0.500000 0.490464 0.436767 In\n0.000000 0.990464 0.563233 In\n0.500000 0.497547 0.694196 In\n0.000000 0.748629 0.434348 As\n0.500000 0.248629 0.565652 As\n0.500000 0.244064 0.813365 Se\n0.000000 0.761166 0.933949 Se\n0.500000 0.261166 0.066051 Se\n0.000000 0.744064 0.186635 Se\n0.500000 0.265900 0.304500 Se\n0.000000 0.765900 0.695500 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"In",
"As",
"Se"
],
"chemical_system": "As-In-Se",
"density": 4.898833700400892,
"density_atomic": 0.03146796199482129,
"volume": 444.89694001486316,
"volume_molar": 19.137371403305586,
"formula_full": "In6 As2 Se6",
"formula_reduced": "In3AsSe3",
"formula_anonymous": "AB3C3",
"energy": -55.4870617,
"energy_per_atom": -3.9633615499999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.6550617,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.359000Z",
"spacegroup": 31
},
{
"id": "mp-1522943",
"created_at": "2022-09-04T14:42:23.911932Z",
"structure_string": "Na1 Nd1 Eu1 W1 O6\n1.0\n-0.000000 -4.063613 -4.063613\n4.063613 0.000000 -4.063613\n4.063613 -4.063613 0.000000\nNa Nd Eu W O\n1 1 1 1 6\ndirect\n-0.000000 -0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 W\n0.737810 0.262190 0.262190 O\n0.262190 0.737810 0.737810 O\n0.737810 0.262190 0.737810 O\n0.262190 0.737810 0.262190 O\n0.737810 0.737810 0.262190 O\n0.262190 0.262190 0.737810 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Eu",
"W",
"O"
],
"chemical_system": "Eu-Na-Nd-O-W",
"density": 7.411945619403604,
"density_atomic": 0.07451315994362798,
"volume": 134.20448156493939,
"volume_molar": 8.0819827860689,
"formula_full": "Na1 Nd1 Eu1 W1 O6",
"formula_reduced": "NaNdEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -85.86248859,
"energy_per_atom": -8.586248859,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.30248859,
"band_gap": 0.3437000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.094000Z",
"spacegroup": 216
},
{
"id": "mp-1181575",
"created_at": "2022-09-04T14:42:23.610951Z",
"structure_string": "K3 Na8 Fe1 H12 S6 N2 O36\n1.0\n8.972496 -5.531882 0.000000\n8.972496 5.531882 0.000000\n5.561883 0.000000 8.953930\nK Na Fe H S N O\n3 8 1 12 6 2 36\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.872833 0.872833 0.872833 Na\n0.127167 0.127167 0.127167 Na\n0.726811 0.736759 0.265691 Na\n0.265691 0.726811 0.736759 Na\n0.736759 0.265691 0.726811 Na\n0.273189 0.263241 0.734309 Na\n0.734309 0.273189 0.263241 Na\n0.263241 0.734309 0.273189 Na\n0.000000 0.000000 0.000000 Fe\n0.611498 0.769903 0.037048 H\n0.037048 0.611498 0.769903 H\n0.769903 0.037048 0.611498 H\n0.388502 0.230097 0.962952 H\n0.962952 0.388502 0.230097 H\n0.230097 0.962952 0.388502 H\n0.751720 0.630070 0.036096 H\n0.036096 0.751720 0.630070 H\n0.630070 0.036096 0.751720 H\n0.248280 0.369930 0.963904 H\n0.963904 0.248280 0.369930 H\n0.369930 0.963904 0.248280 H\n0.900050 0.890554 0.377034 S\n0.377034 0.900050 0.890554 S\n0.890554 0.377034 0.900050 S\n0.099950 0.109446 0.622966 S\n0.622966 0.099950 0.109446 S\n0.109446 0.622966 0.099950 S\n0.572928 0.572928 0.572928 N\n0.427072 0.427072 0.427072 N\n0.991256 0.948425 0.213561 O\n0.213561 0.991256 0.948425 O\n0.948425 0.213561 0.991256 O\n0.008744 0.051575 0.786439 O\n0.786439 0.008744 0.051575 O\n0.051575 0.786439 0.008744 O\n0.808430 0.812474 0.386664 O\n0.386664 0.808430 0.812474 O\n0.812474 0.386664 0.808430 O\n0.191571 0.187526 0.613336 O\n0.613336 0.191571 0.187526 O\n0.187526 0.613336 0.191571 O\n0.011715 0.786261 0.457161 O\n0.457161 0.011715 0.786261 O\n0.786261 0.457161 0.011715 O\n0.988285 0.213739 0.542839 O\n0.542839 0.988285 0.213739 O\n0.213739 0.542839 0.988285 O\n0.804674 0.021288 0.432474 O\n0.432474 0.804674 0.021288 O\n0.021288 0.432474 0.804674 O\n0.195326 0.978712 0.567526 O\n0.567526 0.195326 0.978712 O\n0.978712 0.567526 0.195326 O\n0.729905 0.048349 0.711818 O\n0.711818 0.729905 0.048349 O\n0.048349 0.711818 0.729905 O\n0.270095 0.951651 0.288182 O\n0.288182 0.270095 0.951651 O\n0.951651 0.288182 0.270095 O\n0.705259 0.508655 0.504407 O\n0.504407 0.705259 0.508655 O\n0.508655 0.504407 0.705259 O\n0.294741 0.491345 0.495593 O\n0.495593 0.294741 0.491345 O\n0.491345 0.495593 0.294741 O\n",
"nsites": 68,
"nelements": 7,
"elements": [
"K",
"Na",
"Fe",
"H",
"S",
"N",
"O"
],
"chemical_system": "Fe-H-K-N-Na-O-S",
"density": 2.177431971766487,
"density_atomic": 0.07650310132281948,
"volume": 888.8528546452121,
"volume_molar": 7.871760302354834,
"formula_full": "K3 Na8 Fe1 H12 S6 N2 O36",
"formula_reduced": "K3Na8FeH12S6(NO18)2",
"formula_anonymous": "AB2C3D6E8F12G36",
"energy": -406.27293251,
"energy_per_atom": -5.9746019486764705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.28493251,
"band_gap": 2.1775,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0006704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.026000Z",
"spacegroup": 148
},
{
"id": "mp-1177280",
"created_at": "2022-09-04T14:42:24.524569Z",
"structure_string": "Li4 Ti3 Mn3 Sn2 O16\n1.0\n2.974053 5.346652 0.000000\n-2.974053 5.346652 0.000000\n0.000000 0.422715 9.838669\nLi Ti Mn Sn O\n4 3 3 2 16\ndirect\n0.660130 0.660130 0.104961 Li\n0.998017 0.998017 0.008793 Li\n0.004791 0.004791 0.507507 Li\n0.332235 0.332235 0.604553 Li\n0.168232 0.168232 0.281927 Ti\n0.340247 0.833785 0.785524 Ti\n0.833785 0.340247 0.785524 Ti\n0.830880 0.830880 0.786208 Mn\n0.167876 0.660091 0.287824 Mn\n0.660091 0.167876 0.287824 Mn\n0.670600 0.670600 0.508812 Sn\n0.334614 0.334614 0.010427 Sn\n0.335247 0.853597 0.399721 O\n0.518528 0.518528 0.665789 O\n0.650028 0.650028 0.894229 O\n0.011970 0.011970 0.692789 O\n0.000335 0.000335 0.196341 O\n0.853597 0.335247 0.399721 O\n0.499255 0.962426 0.656501 O\n0.962426 0.499255 0.656501 O\n0.165227 0.165227 0.894460 O\n0.846352 0.846352 0.405350 O\n0.028272 0.465858 0.155882 O\n0.465858 0.028272 0.155882 O\n0.330898 0.330898 0.387677 O\n0.175996 0.677897 0.903454 O\n0.476559 0.476559 0.164520 O\n0.677897 0.175996 0.903454 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn-Ti",
"density": 4.402662506472523,
"density_atomic": 0.08948722979896363,
"volume": 312.8938068918105,
"volume_molar": 6.729609100124075,
"formula_full": "Li4 Ti3 Mn3 Sn2 O16",
"formula_reduced": "Li4Ti3Mn3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -218.45096118,
"energy_per_atom": -7.801820042142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.45496118,
"band_gap": 0.4062999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0006216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.463000Z",
"spacegroup": 8
}
]
}