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_gap_direct&page=94",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=92",
"results": [
{
"id": "mp-1042764",
"created_at": "2022-09-04T14:41:23.697875Z",
"structure_string": "Ca4 Cr4 As8 O28\n1.0\n9.191946 0.000000 0.000000\n0.000000 7.505937 0.000000\n0.000000 3.366409 8.968778\nCa Cr As O\n4 4 8 28\ndirect\n0.065381 0.748695 0.933191 Ca\n0.565381 0.251305 0.566809 Ca\n0.934619 0.251305 0.066809 Ca\n0.434619 0.748695 0.433191 Ca\n0.950258 0.216160 0.676433 Cr\n0.450258 0.783840 0.823567 Cr\n0.049742 0.783840 0.323567 Cr\n0.549742 0.216160 0.176433 Cr\n0.764275 0.578998 0.735140 As\n0.264275 0.421002 0.764860 As\n0.235725 0.421002 0.264860 As\n0.735725 0.578998 0.235140 As\n0.706044 0.976828 0.957300 As\n0.206044 0.023172 0.542700 As\n0.293956 0.023172 0.042700 As\n0.793956 0.976828 0.457300 As\n0.691331 0.145309 0.038498 O\n0.191331 0.854691 0.461502 O\n0.308669 0.854691 0.961502 O\n0.808669 0.145309 0.538498 O\n0.587452 0.651600 0.720728 O\n0.087452 0.348400 0.779272 O\n0.412548 0.348400 0.279272 O\n0.912548 0.651600 0.220728 O\n0.863085 0.565944 0.888829 O\n0.363085 0.434056 0.611171 O\n0.136915 0.434056 0.111171 O\n0.636915 0.565944 0.388829 O\n0.859606 0.751886 0.581580 O\n0.359606 0.248114 0.918420 O\n0.140394 0.248114 0.418420 O\n0.640394 0.751886 0.081580 O\n0.909008 0.002911 0.310987 O\n0.409008 0.997089 0.189013 O\n0.090992 0.997089 0.689013 O\n0.590992 0.002911 0.810987 O\n0.729391 0.373227 0.196908 O\n0.229391 0.626773 0.303092 O\n0.270609 0.626773 0.803092 O\n0.770609 0.373227 0.696908 O\n0.615845 0.982180 0.411720 O\n0.115845 0.017820 0.088280 O\n0.384155 0.017820 0.588280 O\n0.884155 0.982180 0.911720 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"As",
"O"
],
"chemical_system": "As-Ca-Cr-O",
"density": 3.7989193484690036,
"density_atomic": 0.07110612680429527,
"volume": 618.793372350329,
"volume_molar": 8.469229067383576,
"formula_full": "Ca4 Cr4 As8 O28",
"formula_reduced": "CaCrAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -318.44004397000003,
"energy_per_atom": -7.23727372659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.20804397,
"band_gap": 1.3289,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.001676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.429000Z",
"spacegroup": 14
},
{
"id": "mp-1237443",
"created_at": "2022-09-04T14:41:19.977171Z",
"structure_string": "K3 Ir1 F6\n1.0\n0.667542 1.262867 -6.603596\n-4.093730 -6.894800 1.046441\n-2.526655 6.170199 -0.537309\nK Ir F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Ir\n0.773122 0.047572 0.273966 F\n0.226878 0.952428 0.726034 F\n0.788483 0.787323 0.713784 F\n0.211517 0.212677 0.286216 F\n0.079326 0.771335 0.991767 F\n0.920674 0.228665 0.008233 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Ir",
"F"
],
"chemical_system": "F-Ir-K",
"density": 2.5676368715779176,
"density_atomic": 0.036511419100988554,
"volume": 273.8869166476536,
"volume_molar": 16.493855643745572,
"formula_full": "K3 Ir1 F6",
"formula_reduced": "K3IrF6",
"formula_anonymous": "AB3C6",
"energy": -48.59735066,
"energy_per_atom": -4.859735066,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.82535066,
"band_gap": 2.3527,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004828,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.177000Z",
"spacegroup": 2
},
{
"id": "mp-542099",
"created_at": "2022-09-04T14:41:23.732509Z",
"structure_string": "Cs16 Pb4 O16\n1.0\n7.558532 0.000000 0.000000\n0.000000 11.962284 0.000000\n0.000000 4.347220 11.276064\nCs Pb O\n16 4 16\ndirect\n0.415171 0.699974 0.937137 Cs\n0.335499 0.107100 0.371174 Cs\n0.915171 0.800026 0.062863 Cs\n0.835499 0.392900 0.628826 Cs\n0.664501 0.892900 0.628826 Cs\n0.820942 0.210783 0.421557 Cs\n0.320942 0.289217 0.578443 Cs\n0.886931 0.583142 0.844721 Cs\n0.386931 0.916858 0.155279 Cs\n0.613069 0.083142 0.844721 Cs\n0.584829 0.300026 0.062863 Cs\n0.679058 0.710783 0.421557 Cs\n0.084829 0.199974 0.937137 Cs\n0.113069 0.416858 0.155279 Cs\n0.164501 0.607100 0.371174 Cs\n0.179058 0.789217 0.578443 Cs\n0.375914 0.490536 0.758457 Pb\n0.875914 0.009464 0.241543 Pb\n0.124086 0.990536 0.758457 Pb\n0.624086 0.509464 0.241543 Pb\n0.483218 0.670307 0.214401 O\n0.333390 0.009064 0.636371 O\n0.516782 0.329693 0.785599 O\n0.016782 0.170307 0.214401 O\n0.166610 0.509064 0.636371 O\n0.535305 0.647014 0.688943 O\n0.035305 0.852986 0.311057 O\n0.964695 0.147014 0.688943 O\n0.666610 0.990936 0.363629 O\n0.235501 0.973444 0.924561 O\n0.764499 0.026556 0.075439 O\n0.464695 0.352986 0.311057 O\n0.735501 0.526556 0.075439 O\n0.264499 0.473444 0.924561 O\n0.833390 0.490936 0.363629 O\n0.983218 0.829693 0.785599 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cs",
"Pb",
"O"
],
"chemical_system": "Cs-O-Pb",
"density": 5.2301946772450085,
"density_atomic": 0.03530964926253384,
"volume": 1019.5513337539343,
"volume_molar": 17.055226788644255,
"formula_full": "Cs16 Pb4 O16",
"formula_reduced": "Cs4PbO4",
"formula_anonymous": "AB4C4",
"energy": -162.61852564,
"energy_per_atom": -4.517181267777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.62652564,
"band_gap": 1.7688999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002273,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.193000Z",
"spacegroup": 14
},
{
"id": "mp-1518614",
"created_at": "2022-09-04T14:41:23.764151Z",
"structure_string": "Ca2 Nb1 In1 O6\n1.0\n0.000000 -4.099742 -4.099742\n4.099742 -0.000000 -4.099742\n4.099742 -4.099742 0.000000\nCa Nb In O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 -0.000000 In\n0.742317 0.257683 0.257683 O\n0.257683 0.742317 0.742317 O\n0.742317 0.257683 0.742317 O\n0.257683 0.742317 0.257683 O\n0.742317 0.742317 0.257683 O\n0.257683 0.257683 0.742317 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ca",
"Nb",
"In",
"O"
],
"chemical_system": "Ca-In-Nb-O",
"density": 4.625315519089512,
"density_atomic": 0.07256052612766876,
"volume": 137.81597975744006,
"volume_molar": 8.299472290766147,
"formula_full": "Ca2 Nb1 In1 O6",
"formula_reduced": "Ca2NbInO6",
"formula_anonymous": "ABC2D6",
"energy": -74.66501911,
"energy_per_atom": -7.466501911,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.54301911,
"band_gap": 3.4632,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.450000Z",
"spacegroup": 225
},
{
"id": "mp-1111824",
"created_at": "2022-09-04T14:41:23.848675Z",
"structure_string": "Cs2 Na1 Lu1 Cl6\n1.0\n0.000000 5.409423 5.409423\n5.409423 0.000000 5.409423\n5.409423 5.409423 0.000000\nCs Na Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Lu\n0.760587 0.239413 0.239413 Cl\n0.239413 0.239413 0.760587 Cl\n0.239413 0.760587 0.760587 Cl\n0.239413 0.760587 0.239413 Cl\n0.760587 0.239413 0.760587 Cl\n0.760587 0.760587 0.239413 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Lu",
"Cl"
],
"chemical_system": "Cl-Cs-Lu-Na",
"density": 3.5483371273301274,
"density_atomic": 0.03158763962407462,
"volume": 316.5795266442912,
"volume_molar": 19.06486471186092,
"formula_full": "Cs2 Na1 Lu1 Cl6",
"formula_reduced": "Cs2NaLuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.76243414,
"energy_per_atom": -4.376243414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.07843414,
"band_gap": 5.494,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.455000Z",
"spacegroup": 225
},
{
"id": "mp-1039843",
"created_at": "2022-09-04T14:41:23.833873Z",
"structure_string": "Mg30 Si1 Bi1 O32\n1.0\n8.578507 0.000000 0.000000\n0.000000 8.578507 0.000000\n0.000000 0.000000 8.784153\nMg Si Bi O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 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 0.252578 0.249741 Mg\n0.000000 0.252578 0.750259 Mg\n0.000000 0.747422 0.249741 Mg\n0.000000 0.747422 0.750259 Mg\n0.500000 0.250358 0.249857 Mg\n0.500000 0.250358 0.750143 Mg\n0.500000 0.749642 0.249857 Mg\n0.500000 0.749642 0.750143 Mg\n0.252578 0.000000 0.249741 Mg\n0.252578 0.000000 0.750259 Mg\n0.250358 0.500000 0.249857 Mg\n0.250358 0.500000 0.750143 Mg\n0.747422 0.000000 0.249741 Mg\n0.747422 0.000000 0.750259 Mg\n0.749642 0.500000 0.249857 Mg\n0.749642 0.500000 0.750143 Mg\n0.251155 0.251155 0.000000 Mg\n0.255224 0.255224 0.500000 Mg\n0.251155 0.748845 0.000000 Mg\n0.255224 0.744776 0.500000 Mg\n0.748845 0.251155 0.000000 Mg\n0.744776 0.255224 0.500000 Mg\n0.748845 0.748845 0.000000 Mg\n0.744776 0.744776 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Bi\n0.235920 0.000000 0.000000 O\n0.276473 0.000000 0.500000 O\n0.248442 0.500000 0.000000 O\n0.253923 0.500000 0.500000 O\n0.764080 0.000000 0.000000 O\n0.723527 0.000000 0.500000 O\n0.751558 0.500000 0.000000 O\n0.746077 0.500000 0.500000 O\n0.249268 0.249268 0.249265 O\n0.249268 0.249268 0.750735 O\n0.249268 0.750732 0.249265 O\n0.249268 0.750732 0.750735 O\n0.750732 0.249268 0.249265 O\n0.750732 0.249268 0.750735 O\n0.750732 0.750732 0.249265 O\n0.750732 0.750732 0.750735 O\n0.000000 0.000000 0.187278 O\n0.000000 0.000000 0.812722 O\n0.000000 0.500000 0.240941 O\n0.000000 0.500000 0.759059 O\n0.500000 0.000000 0.240941 O\n0.500000 0.000000 0.759059 O\n0.500000 0.500000 0.247157 O\n0.500000 0.500000 0.752843 O\n0.000000 0.235920 0.000000 O\n0.000000 0.276473 0.500000 O\n0.000000 0.764080 0.000000 O\n0.000000 0.723527 0.500000 O\n0.500000 0.248442 0.000000 O\n0.500000 0.253923 0.500000 O\n0.500000 0.751558 0.000000 O\n0.500000 0.746077 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Si",
"density": 3.7971522798566415,
"density_atomic": 0.09900489383846228,
"volume": 646.4326915437459,
"volume_molar": 6.0826697817845305,
"formula_full": "Mg30 Si1 Bi1 O32",
"formula_reduced": "Mg30SiBiO32",
"formula_anonymous": "ABC30D32",
"energy": -398.69046509,
"energy_per_atom": -6.22953851703125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.70646509,
"band_gap": 0.0983999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0182657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.309000Z",
"spacegroup": 123
},
{
"id": "mp-1035352",
"created_at": "2022-09-04T14:41:23.934512Z",
"structure_string": "Mg14 Cu1 Ni1 O16\n1.0\n8.520866 0.000000 0.000000\n0.000000 8.520866 0.000000\n0.000000 0.000000 4.244350\nMg Cu Ni O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.249839 0.500000 Mg\n0.000000 0.750161 0.500000 Mg\n0.500000 0.251314 0.500000 Mg\n0.500000 0.748686 0.500000 Mg\n0.249839 0.000000 0.500000 Mg\n0.251314 0.500000 0.500000 Mg\n0.750161 0.000000 0.500000 Mg\n0.748686 0.500000 0.500000 Mg\n0.249940 0.249940 0.000000 Mg\n0.249940 0.750060 0.000000 Mg\n0.750060 0.249940 0.000000 Mg\n0.750060 0.750060 0.000000 Mg\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Ni\n0.254032 0.000000 0.000000 O\n0.249642 0.500000 0.000000 O\n0.745968 0.000000 0.000000 O\n0.750358 0.500000 0.000000 O\n0.249632 0.249632 0.500000 O\n0.249632 0.750368 0.500000 O\n0.750368 0.249632 0.500000 O\n0.750368 0.750368 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.254032 0.000000 O\n0.000000 0.745968 0.000000 O\n0.500000 0.249642 0.000000 O\n0.500000 0.750358 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Mg-Ni-O",
"density": 3.8716588990204825,
"density_atomic": 0.10384158714105306,
"volume": 308.1616997680597,
"volume_molar": 5.799353540137858,
"formula_full": "Mg14 Cu1 Ni1 O16",
"formula_reduced": "Mg14CuNiO16",
"formula_anonymous": "ABC14D16",
"energy": -200.52568497,
"energy_per_atom": -6.2664276553125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.99268497,
"band_gap": 1.1022000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.6666296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.007000Z",
"spacegroup": 123
},
{
"id": "mp-756978",
"created_at": "2022-09-04T14:41:23.965850Z",
"structure_string": "Ba12 Cl8 O8\n1.0\n6.278496 0.000000 0.000000\n0.000000 7.391683 0.000000\n0.000000 0.000000 19.213905\nBa Cl O\n12 8 8\ndirect\n0.250000 0.157147 0.023373 Ba\n0.250000 0.680634 0.106532 Ba\n0.750000 0.044702 0.163942 Ba\n0.250000 0.544702 0.336058 Ba\n0.750000 0.180634 0.393468 Ba\n0.750000 0.657147 0.476627 Ba\n0.250000 0.342853 0.523373 Ba\n0.250000 0.819366 0.606532 Ba\n0.750000 0.455298 0.663942 Ba\n0.250000 0.955298 0.836058 Ba\n0.750000 0.319366 0.893468 Ba\n0.750000 0.842853 0.976627 Ba\n0.750000 0.407921 0.058403 Cl\n0.250000 0.210633 0.231851 Cl\n0.750000 0.710633 0.268149 Cl\n0.250000 0.907921 0.441597 Cl\n0.750000 0.092079 0.558403 Cl\n0.250000 0.289367 0.731851 Cl\n0.750000 0.789367 0.768149 Cl\n0.250000 0.592079 0.941597 Cl\n0.499723 0.915794 0.080652 O\n0.000277 0.915794 0.080652 O\n0.999723 0.415794 0.419348 O\n0.500277 0.415794 0.419348 O\n0.499723 0.584206 0.580652 O\n0.000277 0.584206 0.580652 O\n0.999723 0.084206 0.919348 O\n0.500277 0.084206 0.919348 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O",
"density": 3.835353592306431,
"density_atomic": 0.03140099696603786,
"volume": 891.6914335644741,
"volume_molar": 19.178183312183755,
"formula_full": "Ba12 Cl8 O8",
"formula_reduced": "Ba3(ClO)2",
"formula_anonymous": "A2B2C3",
"energy": -156.87414389999998,
"energy_per_atom": -5.602647996428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.4661439,
"band_gap": 2.3347,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.062000Z",
"spacegroup": 62
},
{
"id": "mp-625621",
"created_at": "2022-09-04T14:41:24.134596Z",
"structure_string": "Ga4 H4 O8\n1.0\n0.000000 3.834512 4.888586\n3.564183 0.000000 4.888586\n3.564183 3.834512 0.000000\nGa H O\n4 4 8\ndirect\n0.808666 0.686300 0.083437 Ga\n0.421596 0.083437 0.686300 Ga\n0.166563 0.828404 0.441334 Ga\n0.563700 0.441334 0.828404 Ga\n0.176621 0.535078 0.260008 H\n0.714922 0.073379 0.221707 H\n0.989992 0.221707 0.073379 H\n0.028293 0.260008 0.535078 H\n0.757258 0.011855 0.746441 O\n0.484445 0.746441 0.011855 O\n0.238145 0.492742 0.765555 O\n0.503559 0.765555 0.492742 O\n0.008738 0.737016 0.256045 O\n0.512984 0.241262 0.251799 O\n0.993955 0.251799 0.241262 O\n0.998201 0.256045 0.737016 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ga",
"H",
"O"
],
"chemical_system": "Ga-H-O",
"density": 5.106483426887475,
"density_atomic": 0.11973927704265878,
"volume": 133.623656290323,
"volume_molar": 5.029377919038653,
"formula_full": "Ga4 H4 O8",
"formula_reduced": "GaHO2",
"formula_anonymous": "ABC2",
"energy": -91.83232049,
"energy_per_atom": -5.739520030625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.33632049,
"band_gap": 1.9112000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.091000Z",
"spacegroup": 43
},
{
"id": "mp-1213680",
"created_at": "2022-09-04T14:41:24.077555Z",
"structure_string": "Cs4 Dy8 Cl28\n1.0\n7.064892 0.000000 0.000000\n0.000000 12.761134 0.000000\n0.000000 0.000000 13.980013\nCs Dy Cl\n4 8 28\ndirect\n0.250000 0.804125 0.041727 Cs\n0.750000 0.195875 0.958273 Cs\n0.750000 0.304125 0.458273 Cs\n0.250000 0.695875 0.541727 Cs\n0.250000 0.459498 0.238350 Dy\n0.750000 0.540502 0.761650 Dy\n0.750000 0.959498 0.261650 Dy\n0.250000 0.040502 0.738350 Dy\n0.250000 0.156082 0.250034 Dy\n0.750000 0.843918 0.749966 Dy\n0.750000 0.656082 0.249966 Dy\n0.250000 0.343918 0.750034 Dy\n0.013025 0.306073 0.178574 Cl\n0.986975 0.693927 0.821426 Cl\n0.986975 0.806073 0.321426 Cl\n0.513025 0.693927 0.821426 Cl\n0.013025 0.193927 0.678574 Cl\n0.486975 0.306073 0.178574 Cl\n0.486975 0.193927 0.678574 Cl\n0.513025 0.806073 0.321426 Cl\n0.009088 0.574760 0.127452 Cl\n0.990912 0.425240 0.872548 Cl\n0.990912 0.074760 0.372548 Cl\n0.509088 0.425240 0.872548 Cl\n0.009088 0.925240 0.627452 Cl\n0.490912 0.574760 0.127452 Cl\n0.490912 0.925240 0.627452 Cl\n0.509088 0.074760 0.372548 Cl\n0.009567 0.040118 0.137309 Cl\n0.990433 0.959882 0.862691 Cl\n0.990433 0.540118 0.362691 Cl\n0.509567 0.959882 0.862691 Cl\n0.009567 0.459882 0.637309 Cl\n0.490433 0.040118 0.137309 Cl\n0.490433 0.459882 0.637309 Cl\n0.509567 0.540118 0.362691 Cl\n0.250000 0.310807 0.385814 Cl\n0.750000 0.689193 0.614186 Cl\n0.750000 0.810807 0.114186 Cl\n0.250000 0.189193 0.885814 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cs",
"Dy",
"Cl"
],
"chemical_system": "Cl-Cs-Dy",
"density": 3.7209895039005505,
"density_atomic": 0.03173639696723544,
"volume": 1260.382520463677,
"volume_molar": 18.975502374189613,
"formula_full": "Cs4 Dy8 Cl28",
"formula_reduced": "CsDy2Cl7",
"formula_anonymous": "AB2C7",
"energy": -200.2571734,
"energy_per_atom": -5.006429335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.0651734,
"band_gap": 4.5574,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.975000Z",
"spacegroup": 62
},
{
"id": "mp-558939",
"created_at": "2022-09-04T14:41:24.191349Z",
"structure_string": "Na12 Mo4 H24 C24 O48\n1.0\n6.525144 0.000000 0.000000\n0.000000 14.179407 0.000000\n0.000000 0.000000 14.839757\nNa Mo H C O\n12 4 24 24 48\ndirect\n0.226818 0.279358 0.999684 Na\n0.226818 0.779358 0.500316 Na\n0.273182 0.779358 0.999684 Na\n0.773182 0.720642 0.000316 Na\n0.750000 0.576627 0.250000 Na\n0.273182 0.279358 0.500316 Na\n0.726818 0.720642 0.499684 Na\n0.250000 0.423373 0.750000 Na\n0.750000 0.076627 0.250000 Na\n0.773182 0.220642 0.499684 Na\n0.250000 0.923373 0.750000 Na\n0.726818 0.220642 0.000316 Na\n0.250000 0.436401 0.250000 Mo\n0.250000 0.936401 0.250000 Mo\n0.750000 0.063599 0.750000 Mo\n0.750000 0.563599 0.750000 Mo\n0.324219 0.574014 0.086927 H\n0.270216 0.570268 0.591297 H\n0.324219 0.074014 0.413073 H\n0.998688 0.754666 0.226089 H\n0.175781 0.574014 0.413073 H\n0.770216 0.429732 0.091297 H\n0.501312 0.754666 0.273911 H\n0.498688 0.245334 0.726089 H\n0.729784 0.429732 0.408703 H\n0.229784 0.070268 0.591297 H\n0.001312 0.245334 0.773911 H\n0.729784 0.929732 0.091297 H\n0.675781 0.925986 0.586927 H\n0.824219 0.425986 0.586927 H\n0.770216 0.929732 0.408703 H\n0.675781 0.425986 0.913073 H\n0.498688 0.745334 0.773911 H\n0.001312 0.745334 0.726089 H\n0.175781 0.074014 0.086927 H\n0.270216 0.070268 0.908703 H\n0.501312 0.254666 0.226089 H\n0.824219 0.925986 0.913073 H\n0.229784 0.570268 0.908703 H\n0.998688 0.254666 0.273911 H\n0.501413 0.261479 0.300685 C\n0.608601 0.910804 0.394106 C\n0.108601 0.089196 0.894106 C\n0.001413 0.238521 0.699315 C\n0.998587 0.761479 0.300685 C\n0.338362 0.587837 0.396118 C\n0.161638 0.087837 0.396118 C\n0.338362 0.087837 0.103882 C\n0.838362 0.912163 0.603882 C\n0.001413 0.738521 0.800685 C\n0.661638 0.912163 0.896118 C\n0.391399 0.589196 0.894106 C\n0.608601 0.410804 0.105894 C\n0.838362 0.412163 0.896118 C\n0.661638 0.412163 0.603882 C\n0.891399 0.910804 0.105894 C\n0.498587 0.238521 0.800685 C\n0.498587 0.738521 0.699315 C\n0.891399 0.410804 0.394106 C\n0.391399 0.089196 0.605894 C\n0.161638 0.587837 0.103882 C\n0.108601 0.589196 0.605894 C\n0.501413 0.761479 0.199315 C\n0.998587 0.261479 0.199315 C\n0.895194 0.204841 0.153408 O\n0.062800 0.145717 0.442070 O\n0.562800 0.854283 0.942070 O\n0.609370 0.171277 0.834053 O\n0.395194 0.295159 0.846592 O\n0.412177 0.542406 0.327741 O\n0.412177 0.042406 0.172259 O\n0.062800 0.645717 0.057930 O\n0.104806 0.795159 0.846592 O\n0.983743 0.855283 0.055166 O\n0.036464 0.549143 0.677553 O\n0.587823 0.457594 0.672259 O\n0.483743 0.644717 0.944834 O\n0.963536 0.450857 0.322447 O\n0.516257 0.355283 0.055166 O\n0.390630 0.828723 0.165947 O\n0.912177 0.457594 0.827741 O\n0.087823 0.542406 0.172259 O\n0.390630 0.328723 0.334053 O\n0.963536 0.950857 0.177553 O\n0.087823 0.042406 0.327741 O\n0.109370 0.828723 0.334053 O\n0.109370 0.328723 0.165947 O\n0.016257 0.144717 0.944834 O\n0.516257 0.855283 0.444834 O\n0.587823 0.957594 0.827741 O\n0.536464 0.950857 0.322447 O\n0.983743 0.355283 0.444834 O\n0.937200 0.854283 0.557930 O\n0.463536 0.549143 0.822447 O\n0.437200 0.145717 0.057930 O\n0.937200 0.354283 0.942070 O\n0.912177 0.957594 0.672259 O\n0.895194 0.704841 0.346592 O\n0.604806 0.704841 0.153408 O\n0.890630 0.671277 0.834053 O\n0.463536 0.049143 0.677553 O\n0.890630 0.171277 0.665947 O\n0.536464 0.450857 0.177553 O\n0.104806 0.295159 0.653408 O\n0.016257 0.644717 0.555166 O\n0.395194 0.795159 0.653408 O\n0.604806 0.204841 0.346592 O\n0.437200 0.645717 0.442070 O\n0.483743 0.144717 0.555166 O\n0.609370 0.671277 0.665947 O\n0.562800 0.354283 0.557930 O\n0.036464 0.049143 0.822447 O\n",
"nsites": 112,
"nelements": 5,
"elements": [
"Na",
"Mo",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mo-Na-O",
"density": 2.1044437041059116,
"density_atomic": 0.08157236697765591,
"volume": 1373.013977033163,
"volume_molar": 7.38257449566171,
"formula_full": "Na12 Mo4 H24 C24 O48",
"formula_reduced": "Na3MoH6(CO2)6",
"formula_anonymous": "AB3C6D6E12",
"energy": -762.82447075,
"energy_per_atom": -6.810932774553572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -717.04047075,
"band_gap": 3.8412,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.8850621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.925000Z",
"spacegroup": 56
},
{
"id": "mp-756622",
"created_at": "2022-09-04T14:42:06.668772Z",
"structure_string": "Li1 Y3 W1 O8\n1.0\n5.969194 0.000000 0.000000\n0.000000 5.944804 0.000000\n0.000000 2.789665 5.522749\nLi Y W O\n1 3 1 8\ndirect\n0.253660 0.500000 0.000000 Li\n0.508936 0.000000 0.500000 Y\n0.741162 0.500000 0.000000 Y\n0.241806 0.000000 0.000000 Y\n0.007867 0.500000 0.500000 W\n0.776987 0.303739 0.437599 O\n0.471482 0.221225 0.102890 O\n0.776987 0.696261 0.562401 O\n0.228814 0.762291 0.433820 O\n0.020984 0.656406 0.133757 O\n0.471482 0.778775 0.897110 O\n0.228814 0.237709 0.566180 O\n0.020984 0.343594 0.866243 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Y",
"W",
"O"
],
"chemical_system": "Li-O-W-Y",
"density": 4.960926822758755,
"density_atomic": 0.06633379011842265,
"volume": 195.97854994855112,
"volume_molar": 9.078541644083582,
"formula_full": "Li1 Y3 W1 O8",
"formula_reduced": "LiY3WO8",
"formula_anonymous": "ABC3D8",
"energy": -116.08303655,
"energy_per_atom": -8.92946435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.14903655,
"band_gap": 2.9477,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.409000Z",
"spacegroup": 3
}
]
}