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=band_gap&page=11506",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=11504",
"results": [
{
"id": "mp-697181",
"created_at": "2022-09-04T14:47:56.385517Z",
"structure_string": "Cs2 Li4 H6 O6\n1.0\n5.421804 0.000000 0.000000\n0.000000 6.352033 0.000000\n0.000000 1.362212 6.259951\nCs Li H O\n2 4 6 6\ndirect\n0.750000 0.845106 0.272811 Cs\n0.250000 0.154894 0.727189 Cs\n0.497304 0.351828 0.181511 Li\n0.997304 0.648172 0.818489 Li\n0.502696 0.648172 0.818489 Li\n0.002696 0.351828 0.181511 Li\n0.750000 0.276233 0.871411 H\n0.250000 0.723767 0.128589 H\n0.750000 0.995715 0.668779 H\n0.250000 0.004285 0.331221 H\n0.750000 0.385158 0.527962 H\n0.250000 0.614842 0.472038 H\n0.750000 0.407247 0.927229 O\n0.250000 0.592753 0.072771 O\n0.750000 0.880910 0.796931 O\n0.250000 0.119090 0.203069 O\n0.750000 0.315981 0.406446 O\n0.250000 0.684019 0.593554 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cs",
"Li",
"H",
"O"
],
"chemical_system": "Cs-H-Li-O",
"density": 3.047184029925694,
"density_atomic": 0.08349202837420008,
"volume": 215.58944429193184,
"volume_molar": 7.2128332216455115,
"formula_full": "Cs2 Li4 H6 O6",
"formula_reduced": "CsLi2(HO)3",
"formula_anonymous": "AB2C3D3",
"energy": -90.01732993,
"energy_per_atom": -5.000962773888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.89532993,
"band_gap": 4.1415,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009596,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.394000Z",
"spacegroup": 11
},
{
"id": "mp-32570",
"created_at": "2022-09-04T14:42:06.582947Z",
"structure_string": "Al16 O24\n1.0\n3.998583 4.002240 0.000000\n-3.998583 4.002240 0.000000\n0.000000 3.768176 11.835689\nAl O\n16 24\ndirect\n0.873962 0.126038 0.750000 Al\n0.677175 0.652962 0.658076 Al\n0.169046 0.652250 0.659918 Al\n0.536707 0.807548 0.417925 Al\n0.463293 0.192452 0.582075 Al\n0.000000 0.000000 0.500000 Al\n0.322825 0.347038 0.341924 Al\n0.830954 0.347750 0.340082 Al\n0.192452 0.463293 0.082075 Al\n0.126038 0.873962 0.250000 Al\n0.652962 0.677175 0.158076 Al\n0.000000 0.000000 0.000000 Al\n0.652250 0.169046 0.159918 Al\n0.807548 0.536707 0.917925 Al\n0.347038 0.322825 0.841924 Al\n0.347750 0.830954 0.840082 Al\n0.417906 0.423664 0.669118 O\n0.914284 0.432071 0.676542 O\n0.415158 0.885682 0.675079 O\n0.242165 0.766684 0.505156 O\n0.921012 0.898269 0.663605 O\n0.249640 0.231915 0.495419 O\n0.750360 0.768085 0.504581 O\n0.078988 0.101731 0.336395 O\n0.757835 0.233316 0.494844 O\n0.584842 0.114318 0.324921 O\n0.085716 0.567929 0.323458 O\n0.885682 0.415158 0.175079 O\n0.582094 0.576336 0.330882 O\n0.898269 0.921012 0.163605 O\n0.423664 0.417906 0.169118 O\n0.768085 0.750360 0.004581 O\n0.432071 0.914284 0.176542 O\n0.233316 0.757835 0.994844 O\n0.766684 0.242165 0.005156 O\n0.567929 0.085716 0.823458 O\n0.231915 0.249640 0.995419 O\n0.576336 0.582094 0.830882 O\n0.101731 0.078988 0.836395 O\n0.114318 0.584842 0.824921 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.5755393948293297,
"density_atomic": 0.10559107402015055,
"volume": 378.8198990415285,
"volume_molar": 5.703266886792685,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -314.44590036,
"energy_per_atom": -7.861147509,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.95790036,
"band_gap": 4.1416,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.010000Z",
"spacegroup": 15
},
{
"id": "mp-15539",
"created_at": "2022-09-04T14:46:30.843175Z",
"structure_string": "Ca4 Mn8 Be12 Si12 O48\n1.0\n7.691233 0.000000 0.000000\n0.000000 8.175307 0.000000\n0.000000 8.181803 14.192111\nCa Mn Be Si O\n4 8 12 12 48\ndirect\n0.999767 0.497560 0.751576 Ca\n0.499767 0.502440 0.748424 Ca\n0.000233 0.502440 0.248424 Ca\n0.500233 0.497560 0.251577 Ca\n0.035868 0.168153 0.590611 Mn\n0.464132 0.168153 0.090612 Mn\n0.964132 0.831847 0.409389 Mn\n0.535868 0.831847 0.909389 Mn\n0.960523 0.833453 0.928298 Mn\n0.460523 0.166547 0.571702 Mn\n0.039477 0.166547 0.071702 Mn\n0.539477 0.833453 0.428298 Mn\n0.663505 0.155559 0.264193 Be\n0.836261 0.528340 0.908509 Be\n0.336261 0.471660 0.591491 Be\n0.163739 0.471660 0.091491 Be\n0.663739 0.528340 0.408510 Be\n0.337501 0.181501 0.921123 Be\n0.837501 0.818499 0.578877 Be\n0.662499 0.818499 0.078877 Be\n0.162499 0.181501 0.421123 Be\n0.836495 0.155559 0.764193 Be\n0.336495 0.844441 0.735807 Be\n0.163505 0.844441 0.235807 Be\n0.273995 0.153375 0.266250 Si\n0.773995 0.846625 0.233750 Si\n0.726005 0.846625 0.733750 Si\n0.226005 0.153375 0.766250 Si\n0.775158 0.185794 0.423487 Si\n0.275158 0.814206 0.076513 Si\n0.224842 0.814206 0.576513 Si\n0.724842 0.185794 0.923487 Si\n0.272003 0.532384 0.407264 Si\n0.772003 0.467616 0.092736 Si\n0.727997 0.467616 0.592736 Si\n0.227997 0.532384 0.907264 Si\n0.363516 0.701801 0.545272 O\n0.468801 0.108476 0.314316 O\n0.968801 0.891524 0.185684 O\n0.531199 0.891524 0.685684 O\n0.031199 0.108476 0.814316 O\n0.970427 0.227409 0.449114 O\n0.470427 0.772591 0.050886 O\n0.029573 0.772591 0.550886 O\n0.529573 0.227409 0.949114 O\n0.468237 0.624641 0.386779 O\n0.968237 0.375359 0.113221 O\n0.531763 0.375359 0.613221 O\n0.365607 0.708349 0.850548 O\n0.865607 0.291651 0.649452 O\n0.634393 0.291651 0.149452 O\n0.134393 0.708349 0.350548 O\n0.863516 0.298199 0.954728 O\n0.031763 0.624641 0.886779 O\n0.136484 0.701801 0.045272 O\n0.636484 0.298199 0.454728 O\n0.737539 0.591622 0.977813 O\n0.866725 0.912659 0.647218 O\n0.633275 0.912659 0.147218 O\n0.133275 0.087341 0.352782 O\n0.759191 0.617457 0.306356 O\n0.259191 0.382543 0.193644 O\n0.240809 0.382543 0.693644 O\n0.740809 0.617457 0.806356 O\n0.761995 0.268787 0.309276 O\n0.261995 0.731213 0.190724 O\n0.238005 0.731213 0.690724 O\n0.738005 0.268787 0.809276 O\n0.258535 0.387626 0.364891 O\n0.758535 0.612374 0.135109 O\n0.741465 0.612374 0.635109 O\n0.241465 0.387626 0.864891 O\n0.752852 0.950943 0.297255 O\n0.252852 0.049057 0.202745 O\n0.247148 0.049057 0.702745 O\n0.747148 0.950943 0.797255 O\n0.736609 0.956498 0.478870 O\n0.236609 0.043502 0.021130 O\n0.263391 0.043502 0.521130 O\n0.763391 0.956498 0.978870 O\n0.762461 0.591622 0.477813 O\n0.262461 0.408378 0.022187 O\n0.237539 0.408378 0.522187 O\n0.366725 0.087341 0.852782 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"Be",
"Si",
"O"
],
"chemical_system": "Be-Ca-Mn-O-Si",
"density": 3.373573842349631,
"density_atomic": 0.09413090808220204,
"volume": 892.3742659174712,
"volume_molar": 6.397623142805574,
"formula_full": "Ca4 Mn8 Be12 Si12 O48",
"formula_reduced": "CaMn2Be3(SiO4)3",
"formula_anonymous": "AB2C3D3E12",
"energy": -684.42352457,
"energy_per_atom": -8.14789910202381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -638.10352457,
"band_gap": 4.1417,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0031483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.020000Z",
"spacegroup": 14
},
{
"id": "mp-3094",
"created_at": "2022-09-04T14:43:59.532456Z",
"structure_string": "Sr4 Al8 O16\n1.0\n8.917606 0.000000 0.000000\n0.000000 5.213886 0.000000\n0.000000 0.524083 8.531299\nSr Al O\n4 8 16\ndirect\n0.490579 0.201467 0.972778 Sr\n0.990579 0.798533 0.027222 Sr\n0.497280 0.253801 0.514383 Sr\n0.997280 0.746199 0.485617 Sr\n0.668320 0.795717 0.318779 Al\n0.168320 0.204283 0.681221 Al\n0.168259 0.220226 0.292669 Al\n0.668259 0.779774 0.707331 Al\n0.337574 0.725762 0.200450 Al\n0.837574 0.274238 0.799550 Al\n0.330705 0.715203 0.810876 Al\n0.830705 0.284797 0.189124 Al\n0.384109 0.643657 0.008625 O\n0.884109 0.356343 0.991375 O\n0.714354 0.881386 0.511211 O\n0.214354 0.118614 0.488789 O\n0.167245 0.909885 0.798288 O\n0.667245 0.090115 0.201712 O\n0.797076 0.939384 0.824245 O\n0.297076 0.060616 0.175755 O\n0.484662 0.900615 0.735586 O\n0.984662 0.099385 0.264414 O\n0.990121 0.351604 0.673815 O\n0.490121 0.648396 0.326185 O\n0.170823 0.560937 0.264252 O\n0.670823 0.439063 0.735748 O\n0.314694 0.414184 0.729600 O\n0.814694 0.585816 0.270400 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Al",
"O"
],
"chemical_system": "Al-O-Sr",
"density": 3.442440213941148,
"density_atomic": 0.07058835427059083,
"volume": 396.6659980861123,
"volume_molar": 8.531351697073069,
"formula_full": "Sr4 Al8 O16",
"formula_reduced": "SrAl2O4",
"formula_anonymous": "AB2C4",
"energy": -212.74907521,
"energy_per_atom": -7.5981812575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.75707521,
"band_gap": 4.142,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.799000Z",
"spacegroup": 4
},
{
"id": "mp-1213157",
"created_at": "2022-09-04T14:42:15.600471Z",
"structure_string": "Cs1 Sc1 W2 O8\n1.0\n2.963627 -5.133153 0.000000\n2.963627 5.133153 0.000000\n0.000000 0.000000 8.105797\nCs Sc W O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.273654 W\n0.666667 0.333333 0.726346 W\n0.164213 0.835787 0.343431 O\n0.835787 0.164213 0.656569 O\n0.164213 0.328426 0.343431 O\n0.835787 0.671574 0.656569 O\n0.671574 0.835787 0.343431 O\n0.328426 0.164213 0.656569 O\n0.333333 0.666667 0.054106 O\n0.666667 0.333333 0.945894 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Cs",
"Sc",
"W",
"O"
],
"chemical_system": "Cs-O-Sc-W",
"density": 4.534994907934378,
"density_atomic": 0.048657274134189486,
"volume": 246.62294001315806,
"volume_molar": 12.376650495035618,
"formula_full": "Cs1 Sc1 W2 O8",
"formula_reduced": "CsSc(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -103.90547067,
"energy_per_atom": -8.6587892225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.53347067,
"band_gap": 4.1422,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.771000Z",
"spacegroup": 164
},
{
"id": "mp-22961",
"created_at": "2022-09-04T14:40:07.106410Z",
"structure_string": "Li4 Zn2 Cl8\n1.0\n0.000000 5.214697 5.214697\n5.214697 0.000000 5.214697\n5.214697 5.214697 0.000000\nLi Zn Cl\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Li\n0.125000 0.625000 0.125000 Li\n0.125000 0.125000 0.125000 Li\n0.625000 0.125000 0.125000 Li\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.365412 0.878196 0.878196 Cl\n0.371804 0.371804 0.371804 Cl\n0.878196 0.878196 0.878196 Cl\n0.884588 0.371804 0.371804 Cl\n0.371804 0.884588 0.371804 Cl\n0.371804 0.371804 0.884588 Cl\n0.878196 0.365412 0.878196 Cl\n0.878196 0.878196 0.365412 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Cl"
],
"chemical_system": "Cl-Li-Zn",
"density": 2.589145735510303,
"density_atomic": 0.04936405227857413,
"volume": 283.60718688559797,
"volume_molar": 12.199445714090695,
"formula_full": "Li4 Zn2 Cl8",
"formula_reduced": "Li2ZnCl4",
"formula_anonymous": "AB2C4",
"energy": -51.14035662,
"energy_per_atom": -3.6528826157142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.22835662,
"band_gap": 4.1422,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.984000Z",
"spacegroup": 227
},
{
"id": "mp-1113138",
"created_at": "2022-09-04T14:39:48.210301Z",
"structure_string": "Cs2 Sc1 In1 F6\n1.0\n0.000000 4.739764 4.739764\n4.739764 0.000000 4.739764\n4.739764 4.739764 0.000000\nCs Sc In F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 In\n0.784050 0.215950 0.215950 F\n0.215950 0.215950 0.784050 F\n0.215950 0.784050 0.784050 F\n0.215950 0.784050 0.215950 F\n0.784050 0.215950 0.784050 F\n0.784050 0.784050 0.215950 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Sc",
"In",
"F"
],
"chemical_system": "Cs-F-In-Sc",
"density": 4.207275547576419,
"density_atomic": 0.04695694674046176,
"volume": 212.96103546236796,
"volume_molar": 12.824813319497316,
"formula_full": "Cs2 Sc1 In1 F6",
"formula_reduced": "Cs2ScInF6",
"formula_anonymous": "ABC2D6",
"energy": -55.53505846,
"energy_per_atom": -5.553505846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.76305846,
"band_gap": 4.142200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.836000Z",
"spacegroup": 225
},
{
"id": "mp-24359",
"created_at": "2022-09-04T14:42:24.392288Z",
"structure_string": "Ca8 As8 H56 O56\n1.0\n10.853822 0.000000 0.000000\n0.000000 11.117913 0.000000\n0.000000 0.000000 11.370860\nCa As H O\n8 8 56 56\ndirect\n0.086036 0.248565 0.199568 Ca\n0.586036 0.751435 0.300432 Ca\n0.913964 0.251435 0.699568 Ca\n0.413964 0.748565 0.800432 Ca\n0.913964 0.751435 0.800432 Ca\n0.413964 0.248565 0.699568 Ca\n0.086036 0.748565 0.300432 Ca\n0.586036 0.251435 0.199568 Ca\n0.650671 0.367089 0.503564 As\n0.150671 0.632911 0.996436 As\n0.349329 0.132911 0.003564 As\n0.849329 0.867089 0.496436 As\n0.349329 0.632911 0.496436 As\n0.849329 0.367089 0.003564 As\n0.650671 0.867089 0.996436 As\n0.150671 0.132911 0.503564 As\n0.842964 0.326126 0.339860 H\n0.342964 0.673874 0.160140 H\n0.157036 0.173874 0.839860 H\n0.657036 0.826126 0.660140 H\n0.157036 0.673874 0.660140 H\n0.657036 0.326126 0.839860 H\n0.842964 0.826126 0.160140 H\n0.342964 0.173874 0.339860 H\n0.952454 0.274988 0.416552 H\n0.452454 0.725012 0.083448 H\n0.047546 0.225012 0.916552 H\n0.547546 0.774988 0.583448 H\n0.047546 0.725012 0.583448 H\n0.547546 0.274988 0.916552 H\n0.952454 0.774988 0.083448 H\n0.452454 0.225012 0.416552 H\n0.870462 0.105344 0.131453 H\n0.370462 0.894656 0.368547 H\n0.129538 0.394656 0.631453 H\n0.629538 0.605344 0.868547 H\n0.129538 0.894656 0.868547 H\n0.629538 0.105344 0.631453 H\n0.870462 0.605344 0.368547 H\n0.370462 0.394656 0.131453 H\n0.961171 0.994750 0.142614 H\n0.461171 0.005250 0.357386 H\n0.038829 0.505250 0.642614 H\n0.538829 0.494750 0.857386 H\n0.038829 0.005250 0.857386 H\n0.538829 0.994750 0.642614 H\n0.961171 0.494750 0.357386 H\n0.461171 0.505250 0.142614 H\n0.186626 0.506021 0.212379 H\n0.686626 0.493979 0.287621 H\n0.813374 0.993979 0.712379 H\n0.313374 0.006021 0.787621 H\n0.813374 0.493979 0.787621 H\n0.313374 0.506021 0.712379 H\n0.186626 0.006021 0.287621 H\n0.686626 0.993979 0.212379 H\n0.236489 0.443086 0.328294 H\n0.736489 0.556914 0.171706 H\n0.763511 0.056914 0.828294 H\n0.263511 0.943086 0.671706 H\n0.763511 0.556914 0.671706 H\n0.263511 0.443086 0.828294 H\n0.236489 0.943086 0.171706 H\n0.736489 0.056914 0.328294 H\n0.606247 0.573239 0.518244 H\n0.106247 0.426761 0.981756 H\n0.393753 0.926761 0.018244 H\n0.893753 0.073239 0.481756 H\n0.393753 0.426761 0.481756 H\n0.893753 0.573239 0.018244 H\n0.606247 0.073239 0.981756 H\n0.106247 0.926761 0.518244 H\n0.934865 0.321921 0.343836 O\n0.434865 0.678079 0.156164 O\n0.065135 0.178079 0.843836 O\n0.565135 0.821921 0.656164 O\n0.065135 0.678079 0.656164 O\n0.565135 0.321921 0.843836 O\n0.934865 0.821921 0.156164 O\n0.434865 0.178079 0.343836 O\n0.957330 0.083477 0.141339 O\n0.457330 0.916523 0.358661 O\n0.042670 0.416523 0.641339 O\n0.542670 0.583477 0.858661 O\n0.042670 0.916523 0.858661 O\n0.542670 0.083477 0.641339 O\n0.957330 0.583477 0.358661 O\n0.457330 0.416523 0.141339 O\n0.188624 0.428078 0.255596 O\n0.688624 0.571922 0.244404 O\n0.811376 0.071922 0.755596 O\n0.311376 0.928078 0.744404 O\n0.811376 0.571922 0.744404 O\n0.311376 0.428078 0.755596 O\n0.188624 0.928078 0.244404 O\n0.688624 0.071922 0.255596 O\n0.677796 0.519152 0.543966 O\n0.177796 0.480848 0.956034 O\n0.322204 0.980848 0.043966 O\n0.822204 0.019152 0.456034 O\n0.322204 0.480848 0.456034 O\n0.822204 0.519152 0.043966 O\n0.677796 0.019152 0.956034 O\n0.177796 0.980848 0.543966 O\n0.741202 0.283197 0.590518 O\n0.241202 0.716803 0.909482 O\n0.258798 0.216803 0.090518 O\n0.758798 0.783197 0.409482 O\n0.258798 0.716803 0.409482 O\n0.758798 0.283197 0.090518 O\n0.741202 0.783197 0.909482 O\n0.241202 0.216803 0.590518 O\n0.683626 0.354721 0.356023 O\n0.183626 0.645279 0.143977 O\n0.316374 0.145279 0.856023 O\n0.816374 0.854721 0.643977 O\n0.316374 0.645279 0.643977 O\n0.816374 0.354721 0.856023 O\n0.683626 0.854721 0.143977 O\n0.183626 0.145279 0.356023 O\n0.496585 0.336719 0.526276 O\n0.996585 0.663281 0.973724 O\n0.503415 0.163281 0.026276 O\n0.003415 0.836719 0.473724 O\n0.503415 0.663281 0.473724 O\n0.003415 0.336719 0.026276 O\n0.496585 0.836719 0.973724 O\n0.996585 0.163281 0.526276 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Ca",
"As",
"H",
"O"
],
"chemical_system": "As-Ca-H-O",
"density": 2.2659497239065534,
"density_atomic": 0.09328475836957656,
"volume": 1372.1426976622292,
"volume_molar": 6.455653490725053,
"formula_full": "Ca8 As8 H56 O56",
"formula_reduced": "CaAs(HO)7",
"formula_anonymous": "ABC7D7",
"energy": -736.80325484,
"energy_per_atom": -5.7562754284375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -698.33125484,
"band_gap": 4.1423,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.042000Z",
"spacegroup": 61
},
{
"id": "mp-1194398",
"created_at": "2022-09-04T14:39:40.341400Z",
"structure_string": "Ga4 H4 Se4 O16\n1.0\n0.000000 0.000000 -4.546573\n0.000000 -6.162347 0.000000\n-12.018200 0.000000 0.000000\nGa H Se O\n4 4 4 16\ndirect\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.389557 0.750000 0.084842 H\n0.110443 0.750000 0.584842 H\n0.610443 0.250000 0.915158 H\n0.889557 0.250000 0.415158 H\n0.479096 0.750000 0.831026 Se\n0.020904 0.750000 0.331026 Se\n0.520904 0.250000 0.168974 Se\n0.979096 0.250000 0.668974 Se\n0.743608 0.750000 0.944145 O\n0.756392 0.750000 0.444145 O\n0.256392 0.250000 0.055855 O\n0.243608 0.250000 0.555855 O\n0.174151 0.750000 0.080213 O\n0.325849 0.750000 0.580213 O\n0.825849 0.250000 0.919787 O\n0.674151 0.250000 0.419787 O\n0.275053 0.528131 0.868594 O\n0.224947 0.971869 0.368594 O\n0.724947 0.028131 0.131406 O\n0.775053 0.471869 0.631406 O\n0.724947 0.471869 0.131406 O\n0.775053 0.028131 0.631406 O\n0.275053 0.971869 0.868594 O\n0.224947 0.528131 0.368594 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ga",
"H",
"Se",
"O"
],
"chemical_system": "Ga-H-O-Se",
"density": 4.215223195335201,
"density_atomic": 0.08315498434370214,
"volume": 336.72064544283234,
"volume_molar": 7.242068298767104,
"formula_full": "Ga4 H4 Se4 O16",
"formula_reduced": "GaHSeO4",
"formula_anonymous": "ABCD4",
"energy": -163.86802903,
"energy_per_atom": -5.852429608214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.87602903,
"band_gap": 4.1423000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.538000Z",
"spacegroup": 62
},
{
"id": "mp-29172",
"created_at": "2022-09-04T14:46:59.121841Z",
"structure_string": "Se4 F16\n1.0\n5.389344 0.000000 0.000000\n0.000000 5.778881 0.000000\n0.000000 0.000000 11.066188\nSe F\n4 16\ndirect\n0.340445 0.901319 0.123472 Se\n0.840445 0.598681 0.876528 Se\n0.659555 0.401319 0.376528 Se\n0.159555 0.098681 0.623472 Se\n0.160957 0.664381 0.047739 F\n0.660957 0.835619 0.952261 F\n0.839043 0.164381 0.452261 F\n0.339043 0.335619 0.547739 F\n0.278710 0.910038 0.515983 F\n0.778710 0.589962 0.484017 F\n0.721290 0.410038 0.984017 F\n0.221290 0.089962 0.015983 F\n0.407137 0.068470 0.722821 F\n0.907137 0.431530 0.277179 F\n0.592863 0.568470 0.777179 F\n0.092863 0.931530 0.222821 F\n0.013983 0.841171 0.697565 F\n0.513983 0.658829 0.302435 F\n0.986017 0.341171 0.802435 F\n0.486017 0.158829 0.197565 F\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Se",
"F"
],
"chemical_system": "F-Se",
"density": 2.9862976627761983,
"density_atomic": 0.05802996315395408,
"volume": 344.64953815220935,
"volume_molar": 10.377640158107976,
"formula_full": "Se4 F16",
"formula_reduced": "SeF4",
"formula_anonymous": "AB4",
"energy": -86.02869489,
"energy_per_atom": -4.3014347445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.63669489,
"band_gap": 4.1424,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.724000Z",
"spacegroup": 19
},
{
"id": "mp-1221117",
"created_at": "2022-09-04T14:42:24.738601Z",
"structure_string": "Na2 Ca2 Ga2 Si4 O14\n1.0\n7.795266 0.000000 0.000000\n0.000000 5.112590 0.000000\n0.000000 0.215501 7.814743\nNa Ca Ga Si O\n2 2 2 4 14\ndirect\n0.663652 0.491258 0.920734 Na\n0.163652 0.508742 0.079266 Na\n0.340585 0.483108 0.598367 Ca\n0.840585 0.516892 0.401633 Ca\n0.500150 0.002241 0.248575 Ga\n0.000150 0.997759 0.751425 Ga\n0.859251 0.050772 0.114306 Si\n0.359251 0.949228 0.885694 Si\n0.140904 0.051245 0.395788 Si\n0.640904 0.948755 0.604212 Si\n0.851061 0.739262 0.128825 O\n0.351061 0.260738 0.871175 O\n0.140638 0.738671 0.415208 O\n0.640638 0.261329 0.584792 O\n0.581617 0.790400 0.429713 O\n0.081617 0.209600 0.570287 O\n0.409596 0.815142 0.073000 O\n0.909596 0.184858 0.927000 O\n0.682819 0.206386 0.175015 O\n0.182819 0.793614 0.824985 O\n0.325560 0.193783 0.347409 O\n0.825560 0.806217 0.652591 O\n0.504166 0.824470 0.749895 O\n0.004166 0.175530 0.250105 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Ga",
"Si",
"O"
],
"chemical_system": "Ca-Ga-Na-O-Si",
"density": 3.209207200962652,
"density_atomic": 0.07705922484069892,
"volume": 311.4487596989734,
"volume_molar": 7.81495112681097,
"formula_full": "Na2 Ca2 Ga2 Si4 O14",
"formula_reduced": "NaCaGaSi2O7",
"formula_anonymous": "ABCD2E7",
"energy": -176.03256009,
"energy_per_atom": -7.3346900037500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.41456009,
"band_gap": 4.1425,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.188000Z",
"spacegroup": 4
},
{
"id": "mp-6267",
"created_at": "2022-09-04T14:44:11.819046Z",
"structure_string": "La3 Si3 B3 O15\n1.0\n3.441535 -5.960914 0.000000\n3.441535 5.960914 0.000000\n0.000000 0.000000 6.849922\nLa Si B O\n3 3 3 15\ndirect\n0.398902 0.398902 0.000000 La\n0.000000 0.601098 0.666667 La\n0.601098 0.000000 0.333333 La\n0.417401 0.417401 0.500000 Si\n0.000000 0.582599 0.166667 Si\n0.582599 0.000000 0.833333 Si\n0.891804 0.891804 0.000000 B\n0.000000 0.108196 0.666667 B\n0.108196 0.000000 0.333333 B\n0.394030 0.862298 0.669043 O\n0.137702 0.531732 0.002377 O\n0.468268 0.605970 0.335710 O\n0.038837 0.000000 0.833333 O\n0.000000 0.038837 0.166667 O\n0.961163 0.961163 0.500000 O\n0.847352 0.656077 0.027812 O\n0.343923 0.191275 0.361145 O\n0.808725 0.152648 0.694479 O\n0.191275 0.343923 0.638855 O\n0.152648 0.808725 0.305521 O\n0.656077 0.847352 0.972188 O\n0.862298 0.394030 0.330957 O\n0.605970 0.468268 0.664290 O\n0.531732 0.137702 0.997623 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Si",
"B",
"O"
],
"chemical_system": "B-La-O-Si",
"density": 4.56952293409026,
"density_atomic": 0.08539463233588401,
"volume": 281.04810974067357,
"volume_molar": 7.052130321626098,
"formula_full": "La3 Si3 B3 O15",
"formula_reduced": "LaSiBO5",
"formula_anonymous": "ABCD5",
"energy": -207.85543784000004,
"energy_per_atom": -8.660643243333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.55043784000003,
"band_gap": 4.142500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.034000Z",
"spacegroup": 152
}
]
}