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=updated_at&page=55",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=53",
"results": [
{
"id": "mp-1195222",
"created_at": "2022-09-04T14:39:14.184971Z",
"structure_string": "Nb4 In4 Te8 O32\n1.0\n7.810517 0.000000 0.000000\n0.000000 7.812434 0.000000\n0.000000 0.000000 11.044685\nNb In Te O\n4 4 8 32\ndirect\n0.530659 0.520189 0.999623 Nb\n0.469341 0.020189 0.000377 Nb\n0.969341 0.020189 0.999623 Nb\n0.030659 0.520189 0.000377 Nb\n0.495509 0.526257 0.512654 In\n0.504491 0.026257 0.487346 In\n0.004491 0.026257 0.512654 In\n0.995509 0.526257 0.487346 In\n0.791226 0.672075 0.752717 Te\n0.208774 0.172075 0.247283 Te\n0.708774 0.172075 0.752717 Te\n0.291226 0.672075 0.247283 Te\n0.264308 0.765996 0.713452 Te\n0.735692 0.265996 0.286548 Te\n0.235692 0.265996 0.713452 Te\n0.764308 0.765996 0.286548 Te\n0.582778 0.592607 0.828063 O\n0.417222 0.092607 0.171937 O\n0.917222 0.092607 0.828063 O\n0.082778 0.592607 0.171937 O\n0.520119 0.283919 0.963430 O\n0.479881 0.783919 0.036570 O\n0.979881 0.783919 0.963430 O\n0.020119 0.283919 0.036570 O\n0.755663 0.533374 0.051669 O\n0.244337 0.033374 0.948331 O\n0.744337 0.033374 0.051669 O\n0.255663 0.533374 0.948331 O\n0.931489 0.498413 0.823903 O\n0.068511 0.998413 0.176097 O\n0.568511 0.998413 0.823903 O\n0.431489 0.498413 0.176097 O\n0.748449 0.543085 0.603647 O\n0.251551 0.043085 0.396353 O\n0.751551 0.043085 0.603647 O\n0.248449 0.543085 0.396353 O\n0.052926 0.725763 0.624790 O\n0.947074 0.225763 0.375210 O\n0.447074 0.225763 0.624790 O\n0.552926 0.725763 0.375210 O\n0.313905 0.514706 0.662004 O\n0.686095 0.014706 0.337996 O\n0.186095 0.014706 0.662004 O\n0.813905 0.514706 0.337996 O\n0.436913 0.797146 0.590181 O\n0.563087 0.297146 0.409819 O\n0.063087 0.297146 0.590181 O\n0.936913 0.797146 0.409819 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Nb",
"In",
"Te",
"O"
],
"chemical_system": "In-Nb-O-Te",
"density": 5.823954746802334,
"density_atomic": 0.07122324552637269,
"volume": 673.937274905936,
"volume_molar": 8.455302360196587,
"formula_full": "Nb4 In4 Te8 O32",
"formula_reduced": "NbIn(TeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -333.56653431,
"energy_per_atom": -6.949302798125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.58253431,
"band_gap": 2.4220999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0049548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.318000Z",
"spacegroup": 29
},
{
"id": "mp-10749",
"created_at": "2022-09-04T14:39:40.884799Z",
"structure_string": "Sr2 Cu2 Sb2\n1.0\n2.270612 -3.932816 0.000000\n2.270612 3.932816 0.000000\n0.000000 0.000000 8.878889\nSr Cu Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.250000 Cu\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sr",
"Cu",
"Sb"
],
"chemical_system": "Cu-Sb-Sr",
"density": 5.7159553050289595,
"density_atomic": 0.03783694565924324,
"volume": 158.57516761621196,
"volume_molar": 15.91603300709037,
"formula_full": "Sr2 Cu2 Sb2",
"formula_reduced": "SrCuSb",
"formula_anonymous": "ABC",
"energy": -24.43329395,
"energy_per_atom": -4.0722156583333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.04929395,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020492,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.319000Z",
"spacegroup": 194
},
{
"id": "mp-1185802",
"created_at": "2022-09-04T14:39:05.671297Z",
"structure_string": "Mg5 Ag1\n1.0\n1.585953 -8.057451 0.000000\n1.585953 8.057451 0.000000\n0.000000 0.000000 4.995595\nMg Ag\n5 1\ndirect\n0.998950 0.001050 0.500000 Mg\n0.670746 0.329254 0.500000 Mg\n0.331714 0.668286 0.500000 Mg\n0.561387 0.438613 0.000000 Mg\n0.881211 0.118789 0.000000 Mg\n0.222664 0.777336 0.000000 Ag\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg",
"density": 2.983488948363342,
"density_atomic": 0.046994393231771715,
"volume": 127.67480517108906,
"volume_molar": 12.814594137431238,
"formula_full": "Mg5 Ag1",
"formula_reduced": "Mg5Ag",
"formula_anonymous": "AB5",
"energy": -11.34766672,
"energy_per_atom": -1.8912777866666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.34766672,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0093652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.319000Z",
"spacegroup": 38
},
{
"id": "mp-1195829",
"created_at": "2022-09-04T14:39:33.007931Z",
"structure_string": "H18 C12 N20 Cl2 O10\n1.0\n7.188254 0.026728 1.809412\n2.020702 7.077920 2.478060\n0.075701 0.053038 12.399195\nH C N Cl O\n18 12 20 2 10\ndirect\n0.619884 0.572869 0.092936 H\n0.380116 0.427131 0.907064 H\n0.703943 0.992161 0.130186 H\n0.296057 0.007839 0.869814 H\n0.113100 0.809491 0.116508 H\n0.886900 0.190509 0.883492 H\n0.613135 0.085699 0.414985 H\n0.386865 0.914301 0.585015 H\n0.861627 0.062872 0.350697 H\n0.138373 0.937128 0.649303 H\n0.525975 0.140554 0.712534 H\n0.474025 0.859446 0.287466 H\n0.583019 0.313117 0.583732 H\n0.416981 0.686883 0.416268 H\n0.575030 0.168741 0.172250 H\n0.424970 0.831259 0.827750 H\n0.445451 0.761406 0.019793 H\n0.554549 0.238594 0.980207 H\n0.013060 0.617152 0.255861 C\n0.986940 0.382848 0.744139 C\n0.347730 0.579322 0.172993 C\n0.652270 0.420678 0.827007 C\n0.298293 0.360876 0.654530 C\n0.701707 0.639124 0.345470 C\n0.273392 0.351059 0.335574 C\n0.726608 0.648941 0.664427 C\n0.184952 0.137444 0.501793 C\n0.815048 0.862556 0.498207 C\n0.064520 0.617438 0.571840 C\n0.935480 0.382562 0.428160 C\n0.169194 0.287501 0.744037 N\n0.830806 0.712499 0.255963 N\n0.326842 0.194455 0.416930 N\n0.673158 0.805545 0.583070 N\n0.758512 0.017694 0.415354 N\n0.241488 0.982306 0.584646 N\n0.250954 0.520876 0.569350 N\n0.749046 0.479124 0.430650 N\n0.484329 0.263542 0.650820 N\n0.515671 0.736458 0.349180 N\n0.478308 0.649081 0.091756 N\n0.521692 0.350919 0.908244 N\n0.075094 0.450355 0.337888 N\n0.924906 0.549645 0.662112 N\n0.405255 0.416124 0.251408 N\n0.594745 0.583876 0.748592 N\n0.154870 0.680466 0.174892 N\n0.845130 0.319534 0.825108 N\n0.007576 0.772635 0.489951 N\n0.992424 0.227365 0.510049 N\n0.054018 0.213059 0.133024 Cl\n0.945982 0.786941 0.866976 Cl\n0.124424 0.081256 0.238927 O\n0.875576 0.918744 0.761073 O\n0.850073 0.311958 0.163985 O\n0.149927 0.688042 0.836015 O\n0.577910 0.086686 0.125765 O\n0.422090 0.913314 0.874235 O\n0.070173 0.104415 0.051646 O\n0.929827 0.895585 0.948354 O\n0.166838 0.349118 0.080981 O\n0.833162 0.650882 0.919019 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O",
"density": 1.7790313759122227,
"density_atomic": 0.09865387617699801,
"volume": 628.4598477282723,
"volume_molar": 6.1043123629481,
"formula_full": "H18 C12 N20 Cl2 O10",
"formula_reduced": "H9C6N10ClO5",
"formula_anonymous": "AB5C6D9E10",
"energy": -419.10766182,
"energy_per_atom": -6.759800997096773,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.01766182,
"band_gap": 3.4478,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035707,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.321000Z",
"spacegroup": 2
},
{
"id": "mp-2489",
"created_at": "2022-09-04T14:39:20.433833Z",
"structure_string": "U1 C1\n1.0\n0.000000 2.468579 2.468579\n2.468579 0.000000 2.468579\n2.468579 2.468579 0.000000\nU C\n1 1\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"U",
"C"
],
"chemical_system": "C-U",
"density": 13.800245874308125,
"density_atomic": 0.06647508625246441,
"volume": 30.08645964601294,
"volume_molar": 9.059244747917486,
"formula_full": "U1 C1",
"formula_reduced": "UC",
"formula_anonymous": "AB",
"energy": -20.76769153,
"energy_per_atom": -10.383845765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.76769153,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.321000Z",
"spacegroup": 225
},
{
"id": "mp-1210475",
"created_at": "2022-09-04T14:39:10.974596Z",
"structure_string": "Na8 Co4 Si4 O16\n1.0\n0.000000 0.000001 -5.381661\n0.000007 -12.258453 0.000005\n-6.300583 0.000004 0.000001\nNa Co Si O\n8 4 4 16\ndirect\n0.498277 0.415581 0.748076 Na\n0.498280 0.915586 0.748071 Na\n0.998273 0.084425 0.751931 Na\n0.998272 0.584410 0.751921 Na\n0.998275 0.084420 0.248063 Na\n0.998269 0.584420 0.248077 Na\n0.498266 0.415570 0.251931 Na\n0.498270 0.915582 0.251926 Na\n0.505638 0.678485 0.000002 Co\n0.005637 0.821516 0.500001 Co\n0.505632 0.178486 0.000001 Co\n0.005629 0.321514 0.500000 Co\n0.007626 0.328587 0.000002 Si\n0.007624 0.828594 0.999999 Si\n0.507630 0.171413 0.500001 Si\n0.507627 0.671409 0.500000 Si\n0.869823 0.208295 0.999999 O\n0.869825 0.708303 0.999996 O\n0.369826 0.291705 0.500002 O\n0.369825 0.791699 0.499999 O\n0.311646 0.313502 0.000000 O\n0.311642 0.813493 0.999998 O\n0.811647 0.186499 0.499999 O\n0.811642 0.686508 0.500001 O\n0.930603 0.398797 0.782134 O\n0.930621 0.898800 0.782134 O\n0.430603 0.101203 0.717868 O\n0.430620 0.601197 0.717869 O\n0.430604 0.101203 0.282132 O\n0.430622 0.601199 0.282132 O\n0.930604 0.398798 0.217866 O\n0.930620 0.898801 0.217867 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Na-O-Si",
"density": 3.1479903261632276,
"density_atomic": 0.07698697183278488,
"volume": 415.65474311035064,
"volume_molar": 7.822285533038038,
"formula_full": "Na8 Co4 Si4 O16",
"formula_reduced": "Na2CoSiO4",
"formula_anonymous": "ABC2D4",
"energy": -214.25099482,
"energy_per_atom": -6.695343588125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.70699482,
"band_gap": 2.3088,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.322000Z",
"spacegroup": 31
},
{
"id": "mp-1103160",
"created_at": "2022-09-04T14:39:30.369549Z",
"structure_string": "Sc4 Co4 P4\n1.0\n3.758196 0.000000 0.000000\n0.000000 6.276252 0.000000\n0.000000 0.000000 7.024582\nSc Co P\n4 4 4\ndirect\n0.250000 0.018551 0.816295 Sc\n0.250000 0.518551 0.683705 Sc\n0.750000 0.981449 0.183705 Sc\n0.750000 0.481449 0.316295 Sc\n0.250000 0.146943 0.439707 Co\n0.250000 0.646943 0.060293 Co\n0.750000 0.853057 0.560293 Co\n0.750000 0.353057 0.939707 Co\n0.250000 0.279166 0.116154 P\n0.250000 0.779166 0.383846 P\n0.750000 0.720834 0.883846 P\n0.750000 0.220834 0.616154 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sc",
"Co",
"P"
],
"chemical_system": "Co-P-Sc",
"density": 5.406313152137397,
"density_atomic": 0.07242374208885154,
"volume": 165.69152123178134,
"volume_molar": 8.315147196635966,
"formula_full": "Sc4 Co4 P4",
"formula_reduced": "ScCoP",
"formula_anonymous": "ABC",
"energy": -89.14200363,
"energy_per_atom": -7.428500302500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.14200363,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.019481,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.324000Z",
"spacegroup": 62
},
{
"id": "mp-1217030",
"created_at": "2022-09-04T14:39:34.582490Z",
"structure_string": "Ti1 Bi2 O4 F2\n1.0\n-1.935348 1.935348 7.825313\n1.935348 -1.935348 7.825313\n1.935348 1.935348 -7.825313\nTi Bi O F\n1 2 4 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.668381 0.668381 0.000000 Bi\n0.331619 0.331619 0.000000 Bi\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.872695 0.872695 0.000000 F\n0.127305 0.127305 0.000000 F\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ti",
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-O-Ti",
"density": 8.042325109413184,
"density_atomic": 0.07676489574673157,
"volume": 117.24108933455035,
"volume_molar": 7.844914920315522,
"formula_full": "Ti1 Bi2 O4 F2",
"formula_reduced": "TiBi2(O2F)2",
"formula_anonymous": "AB2C2D4",
"energy": -62.1973385,
"energy_per_atom": -6.910815388888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.5253385,
"band_gap": 1.1048999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.89e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.325000Z",
"spacegroup": 139
},
{
"id": "mp-1225740",
"created_at": "2022-09-04T14:39:09.049037Z",
"structure_string": "Er2 Mn3 Sb3 O14\n1.0\n3.660599 6.152876 0.000000\n-3.660599 6.152876 0.000000\n0.000000 4.053024 6.014920\nEr Mn Sb O\n2 3 3 14\ndirect\n0.500000 0.000000 0.500000 Er\n0.000000 0.500000 0.500000 Er\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.879410 0.879410 0.373915 O\n0.120590 0.120590 0.626085 O\n0.170405 0.170405 0.073505 O\n0.592066 0.592066 0.648064 O\n0.172282 0.572398 0.088991 O\n0.579209 0.169419 0.673201 O\n0.572398 0.172282 0.088991 O\n0.169419 0.579209 0.673201 O\n0.829595 0.829595 0.926495 O\n0.407934 0.407934 0.351936 O\n0.827718 0.427602 0.911009 O\n0.420791 0.830581 0.326799 O\n0.427602 0.827718 0.911009 O\n0.830581 0.420791 0.326799 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Er",
"Mn",
"Sb",
"O"
],
"chemical_system": "Er-Mn-O-Sb",
"density": 6.671580749324572,
"density_atomic": 0.08119560276141354,
"volume": 270.9506334307925,
"volume_molar": 7.416831152415427,
"formula_full": "Er2 Mn3 Sb3 O14",
"formula_reduced": "Er2Mn3Sb3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -172.84008290999998,
"energy_per_atom": -7.856367404999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.21808291,
"band_gap": 1.1665,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.325000Z",
"spacegroup": 12
},
{
"id": "mp-1061530",
"created_at": "2022-09-04T14:39:12.704043Z",
"structure_string": "Rb1 Se1\n1.0\n0.000000 3.536012 3.536012\n3.536012 0.000000 3.536012\n3.536012 3.536012 0.000000\nRb Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Rb",
"Se"
],
"chemical_system": "Rb-Se",
"density": 3.0878284003589633,
"density_atomic": 0.022618240073896824,
"volume": 88.4242095523671,
"volume_molar": 26.62515182580457,
"formula_full": "Rb1 Se1",
"formula_reduced": "RbSe",
"formula_anonymous": "AB",
"energy": -5.818438759999999,
"energy_per_atom": -2.9092193799999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.34643876,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000297,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.325000Z",
"spacegroup": 225
},
{
"id": "mp-1232588",
"created_at": "2022-09-04T14:39:44.124262Z",
"structure_string": "Sr4 Mn4 Bi8\n1.0\n4.655378 -0.000232 0.004548\n2.336883 2.323071 11.313094\n0.000574 -9.235251 -0.008961\nSr Mn Bi\n4 4 8\ndirect\n0.882212 0.239598 0.560676 Sr\n0.882273 0.239458 0.060731 Sr\n0.121828 0.760596 0.439740 Sr\n0.121900 0.760448 0.939028 Sr\n0.250119 0.500259 0.627489 Mn\n0.752144 0.499085 0.371488 Mn\n0.249203 0.501388 0.128031 Mn\n0.752881 0.499014 0.872304 Mn\n0.978575 0.999996 0.749786 Bi\n0.978548 0.999996 0.249760 Bi\n0.512640 0.999997 0.000588 Bi\n0.512584 0.000120 0.500554 Bi\n0.677510 0.645256 0.659366 Bi\n0.676449 0.646417 0.159726 Bi\n0.325456 0.354247 0.339976 Bi\n0.325677 0.354124 0.840757 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"Bi"
],
"chemical_system": "Bi-Mn-Sr",
"density": 7.657525931653069,
"density_atomic": 0.032908580655982164,
"volume": 486.1953837286355,
"volume_molar": 18.299606485475355,
"formula_full": "Sr4 Mn4 Bi8",
"formula_reduced": "SrMnBi2",
"formula_anonymous": "ABC2",
"energy": -78.77970189,
"energy_per_atom": -4.923731368125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.77970189,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.3120497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.328000Z",
"spacegroup": 44
},
{
"id": "mp-1199240",
"created_at": "2022-09-04T14:39:13.951315Z",
"structure_string": "Cs10 Mo16 P2 H12 O64\n1.0\n9.154403 0.000000 0.000000\n-4.577202 11.811364 0.000000\n0.000000 0.000000 16.745928\nCs Mo P H O\n10 16 2 12 64\ndirect\n0.120215 0.240429 0.250000 Cs\n0.879785 0.759571 0.750000 Cs\n0.116959 0.233918 0.961911 Cs\n0.883041 0.766082 0.038089 Cs\n0.116959 0.233918 0.538089 Cs\n0.883041 0.766082 0.461911 Cs\n0.360962 0.721923 0.027261 Cs\n0.639038 0.278077 0.972739 Cs\n0.360962 0.721923 0.472739 Cs\n0.639038 0.278077 0.527261 Cs\n0.914801 0.475614 0.148714 Mo\n0.439186 0.524386 0.851286 Mo\n0.914801 0.475614 0.351286 Mo\n0.439186 0.524386 0.648714 Mo\n0.085199 0.524386 0.851286 Mo\n0.560814 0.475614 0.148714 Mo\n0.085199 0.524386 0.648714 Mo\n0.560814 0.475614 0.351286 Mo\n0.702955 0.034928 0.153212 Mo\n0.668027 0.965072 0.846788 Mo\n0.702955 0.034928 0.346788 Mo\n0.668027 0.965072 0.653212 Mo\n0.297045 0.965072 0.846788 Mo\n0.331973 0.034928 0.153212 Mo\n0.297045 0.965072 0.653212 Mo\n0.331973 0.034928 0.346788 Mo\n0.627605 0.255210 0.250000 P\n0.372395 0.744790 0.750000 P\n0.811877 0.623753 0.250000 H\n0.188123 0.376247 0.750000 H\n0.443834 0.887668 0.250000 H\n0.556166 0.112332 0.750000 H\n0.991576 0.151547 0.750000 H\n0.840029 0.848453 0.250000 H\n0.008424 0.848453 0.250000 H\n0.159971 0.151547 0.750000 H\n0.261013 0.694013 0.250000 H\n0.567000 0.305987 0.750000 H\n0.738987 0.305987 0.750000 H\n0.433000 0.694013 0.250000 H\n0.769994 0.539988 0.250000 O\n0.230006 0.460012 0.750000 O\n0.666657 0.333315 0.174731 O\n0.333343 0.666685 0.825269 O\n0.666657 0.333315 0.325269 O\n0.333343 0.666685 0.674731 O\n0.967539 0.423649 0.250000 O\n0.543891 0.576351 0.750000 O\n0.032461 0.576351 0.750000 O\n0.456109 0.423649 0.250000 O\n0.753544 0.507088 0.087855 O\n0.246456 0.492912 0.912145 O\n0.753544 0.507088 0.412145 O\n0.246456 0.492912 0.587855 O\n0.971531 0.391654 0.082565 O\n0.579877 0.608346 0.917435 O\n0.971531 0.391654 0.417435 O\n0.579877 0.608346 0.582565 O\n0.028469 0.608346 0.917435 O\n0.420123 0.391654 0.082565 O\n0.028469 0.608346 0.582565 O\n0.420123 0.391654 0.417435 O\n0.060123 0.610158 0.143330 O\n0.449965 0.389842 0.856670 O\n0.060123 0.610158 0.356670 O\n0.449965 0.389842 0.643330 O\n0.939877 0.389842 0.856670 O\n0.550035 0.610158 0.143330 O\n0.939877 0.389842 0.643330 O\n0.550035 0.610158 0.356670 O\n0.486208 0.972416 0.250000 O\n0.513792 0.027584 0.750000 O\n0.726875 0.178018 0.250000 O\n0.548857 0.821982 0.750000 O\n0.273125 0.821982 0.750000 O\n0.451143 0.178018 0.250000 O\n0.796404 0.000212 0.250000 O\n0.796192 0.999788 0.750000 O\n0.203596 0.999788 0.750000 O\n0.203808 0.000212 0.250000 O\n0.543049 0.086098 0.110438 O\n0.456951 0.913902 0.889562 O\n0.543049 0.086098 0.389562 O\n0.456951 0.913902 0.610438 O\n0.868249 0.122919 0.102561 O\n0.745330 0.877081 0.897439 O\n0.868249 0.122919 0.397439 O\n0.745330 0.877081 0.602561 O\n0.131751 0.877081 0.897439 O\n0.254670 0.122919 0.102561 O\n0.131751 0.877081 0.602561 O\n0.254670 0.122919 0.397439 O\n0.653052 0.903174 0.107456 O\n0.749877 0.096826 0.892544 O\n0.653052 0.903174 0.392544 O\n0.749877 0.096826 0.607456 O\n0.346948 0.096826 0.892544 O\n0.250123 0.903174 0.107456 O\n0.346948 0.096826 0.607456 O\n0.250123 0.903174 0.392544 O\n0.101510 0.203021 0.750000 O\n0.898490 0.796979 0.250000 O\n0.371200 0.742399 0.250000 O\n0.628800 0.257601 0.750000 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Cs",
"Mo",
"P",
"H",
"O"
],
"chemical_system": "Cs-H-Mo-O-P",
"density": 3.6335832209332395,
"density_atomic": 0.057437302941070266,
"volume": 1810.6699770827036,
"volume_molar": 10.484720646055784,
"formula_full": "Cs10 Mo16 P2 H12 O64",
"formula_reduced": "Cs5Mo8P(H3O16)2",
"formula_anonymous": "AB5C6D8E32",
"energy": -759.5871075,
"energy_per_atom": -7.3037221875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -664.3871075,
"band_gap": 3.5554,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0395631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.328000Z",
"spacegroup": 63
}
]
}