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=nelements&page=10235",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=10233",
"results": [
{
"id": "mp-1246492",
"created_at": "2022-09-04T14:39:41.392031Z",
"structure_string": "Mg2 Mn3 In1 S8\n1.0\n6.449507 0.035734 3.777468\n2.216761 6.029338 3.720967\n0.080340 -0.013305 7.417017\nMg Mn In S\n2 3 1 8\ndirect\n0.873912 0.874308 0.874221 Mg\n0.126104 0.125706 0.125750 Mg\n0.499964 0.499939 0.000120 Mn\n0.999986 0.499987 0.500057 Mn\n0.499951 0.999897 0.500115 Mn\n0.500006 0.500109 0.499889 In\n0.741149 0.739184 0.739157 S\n0.252497 0.253096 0.717306 S\n0.252522 0.717454 0.252857 S\n0.717178 0.248797 0.248862 S\n0.747488 0.282553 0.747069 S\n0.282834 0.751216 0.751107 S\n0.258868 0.260804 0.260838 S\n0.747546 0.746947 0.282654 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"In",
"S"
],
"chemical_system": "In-Mg-Mn-S",
"density": 3.3925512967139007,
"density_atomic": 0.04891320473742496,
"volume": 286.22127859244887,
"volume_molar": 12.311891629935012,
"formula_full": "Mg2 Mn3 In1 S8",
"formula_reduced": "Mg2Mn3InS8",
"formula_anonymous": "AB2C3D8",
"energy": -80.98791075,
"energy_per_atom": -5.784850767857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.96391075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.000042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.079000Z",
"spacegroup": 166
},
{
"id": "mp-761150",
"created_at": "2022-09-04T14:39:41.414879Z",
"structure_string": "Li8 V4 P6 O24\n1.0\n4.561465 7.565120 0.000000\n-4.561465 7.565120 0.000000\n0.000000 4.814773 7.154888\nLi V P O\n8 4 6 24\ndirect\n0.206052 0.209486 0.452337 Li\n0.790514 0.793948 0.047663 Li\n0.427367 0.806747 0.701085 Li\n0.806747 0.427367 0.201085 Li\n0.193253 0.572633 0.798915 Li\n0.572633 0.193253 0.298915 Li\n0.209486 0.206052 0.952337 Li\n0.793948 0.790514 0.547663 Li\n0.139538 0.640466 0.145269 V\n0.359534 0.860462 0.354731 V\n0.640466 0.139538 0.645269 V\n0.860462 0.359534 0.854731 V\n0.739847 0.553921 0.460782 P\n0.446079 0.260153 0.039218 P\n0.035236 0.964764 0.750000 P\n0.964764 0.035236 0.250000 P\n0.553921 0.739847 0.960782 P\n0.260153 0.446079 0.539218 P\n0.570374 0.726551 0.469275 O\n0.879387 0.590694 0.256369 O\n0.702976 0.385290 0.492977 O\n0.614710 0.297024 0.007023 O\n0.409306 0.120613 0.243631 O\n0.273449 0.429626 0.030725 O\n0.013180 0.129603 0.784378 O\n0.058626 0.778326 0.910080 O\n0.129603 0.013180 0.284378 O\n0.778326 0.058626 0.410080 O\n0.811871 0.532401 0.604459 O\n0.532401 0.811871 0.104459 O\n0.467599 0.188129 0.895541 O\n0.188129 0.467599 0.395541 O\n0.221674 0.941374 0.589920 O\n0.870397 0.986820 0.715622 O\n0.941374 0.221674 0.089920 O\n0.986820 0.870397 0.215622 O\n0.726551 0.570374 0.969275 O\n0.590694 0.879387 0.756369 O\n0.385290 0.702976 0.992977 O\n0.297024 0.614710 0.507023 O\n0.120613 0.409306 0.743631 O\n0.429626 0.273449 0.530725 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.7881402932629045,
"density_atomic": 0.08505430235187256,
"volume": 493.80218094370537,
"volume_molar": 7.080348193423769,
"formula_full": "Li8 V4 P6 O24",
"formula_reduced": "Li4V2(PO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -314.13905948,
"energy_per_atom": -7.479501416190477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.85105948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9986542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.128000Z",
"spacegroup": 15
},
{
"id": "mp-9069",
"created_at": "2022-09-04T14:39:41.428525Z",
"structure_string": "K4 Na2 Al2 As4\n1.0\n-3.264370 3.404934 7.563907\n3.264370 -3.404934 7.563907\n3.264370 3.404934 -7.563907\nK Na Al As\n4 2 2 4\ndirect\n0.083777 0.325143 0.758634 K\n0.433491 0.174857 0.258634 K\n0.916223 0.674857 0.241366 K\n0.566509 0.825143 0.741366 K\n0.500000 0.750000 0.250000 Na\n0.500000 0.250000 0.750000 Na\n0.000000 0.750000 0.750000 Al\n0.000000 0.250000 0.250000 Al\n0.106193 0.905768 0.200425 As\n0.893807 0.094232 0.799575 As\n0.294657 0.594232 0.700425 As\n0.705343 0.405768 0.299575 As\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"Na",
"Al",
"As"
],
"chemical_system": "Al-As-K-Na",
"density": 2.745535058209429,
"density_atomic": 0.03568346325550948,
"volume": 336.29022816744714,
"volume_molar": 16.876559085307363,
"formula_full": "K4 Na2 Al2 As4",
"formula_reduced": "K2NaAlAs2",
"formula_anonymous": "ABC2D2",
"energy": -40.03715386,
"energy_per_atom": -3.336429488333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.03715386,
"band_gap": 1.026,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009354,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.505000Z",
"spacegroup": 72
},
{
"id": "mp-771303",
"created_at": "2022-09-04T14:39:41.436278Z",
"structure_string": "Li4 Mn4 B8 O20\n1.0\n9.475102 0.000000 0.000000\n0.000000 6.492951 0.000000\n0.000000 1.885536 6.471952\nLi Mn B O\n4 4 8 20\ndirect\n0.812427 0.799563 0.754907 Li\n0.687573 0.299563 0.754907 Li\n0.312427 0.700437 0.245093 Li\n0.187573 0.200437 0.245093 Li\n0.438932 0.681905 0.819394 Mn\n0.061068 0.181905 0.819394 Mn\n0.938932 0.818095 0.180606 Mn\n0.561068 0.318095 0.180606 Mn\n0.131208 0.706166 0.859220 B\n0.368792 0.206166 0.859220 B\n0.047596 0.722638 0.505798 B\n0.547596 0.777362 0.494202 B\n0.452404 0.222638 0.505798 B\n0.952404 0.277362 0.494202 B\n0.631208 0.793834 0.140780 B\n0.868792 0.293834 0.140780 B\n0.757372 0.824374 0.042490 O\n0.018152 0.818774 0.909085 O\n0.742628 0.324374 0.042490 O\n0.481848 0.318774 0.909085 O\n0.112676 0.620891 0.691213 O\n0.618704 0.743993 0.679256 O\n0.387324 0.120891 0.691213 O\n0.908002 0.782658 0.480310 O\n0.881296 0.243993 0.679256 O\n0.408002 0.717342 0.519690 O\n0.591998 0.282658 0.480310 O\n0.118704 0.756007 0.320744 O\n0.091998 0.217342 0.519690 O\n0.612676 0.879109 0.308787 O\n0.381296 0.256007 0.320744 O\n0.887324 0.379109 0.308787 O\n0.518152 0.681226 0.090915 O\n0.257372 0.675626 0.957510 O\n0.981848 0.181226 0.090915 O\n0.242628 0.175626 0.957510 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.727472282973817,
"density_atomic": 0.09041514723597323,
"volume": 398.1633730689406,
"volume_molar": 6.6605441058265376,
"formula_full": "Li4 Mn4 B8 O20",
"formula_reduced": "LiMnB2O5",
"formula_anonymous": "ABC2D5",
"energy": -286.59650467,
"energy_per_atom": -7.961014018611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.18450467,
"band_gap": 1.7142,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.002045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.778000Z",
"spacegroup": 14
},
{
"id": "mp-1209228",
"created_at": "2022-09-04T14:39:41.468635Z",
"structure_string": "Rb1 Li3 S2 O9\n1.0\n5.076044 0.020505 -0.017305\n0.023236 5.022528 -1.392002\n-0.023970 0.023435 8.353699\nRb Li S O\n1 3 2 9\ndirect\n0.509214 0.574628 0.221773 Rb\n0.504054 0.139953 0.594981 Li\n0.996899 0.985111 0.994935 Li\n0.007013 0.763432 0.598917 Li\n0.504560 0.740634 0.804903 S\n0.003272 0.163391 0.386773 S\n0.140703 0.061277 0.517181 O\n0.628007 0.814840 0.661356 O\n0.714815 0.119887 0.395856 O\n0.542695 0.450376 0.787496 O\n0.058766 0.451443 0.413457 O\n0.105056 0.015125 0.220687 O\n0.215734 0.798796 0.803728 O\n0.621711 0.894916 0.963659 O\n0.005603 0.355890 0.955997 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Rb",
"Li",
"S",
"O"
],
"chemical_system": "Li-O-Rb-S",
"density": 2.449626010280415,
"density_atomic": 0.07037819703661384,
"volume": 213.13418972919038,
"volume_molar": 8.556827275451537,
"formula_full": "Rb1 Li3 S2 O9",
"formula_reduced": "RbLi3S2O9",
"formula_anonymous": "AB2C3D9",
"energy": -89.61614207000001,
"energy_per_atom": -5.974409471333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.43314207,
"band_gap": 0.3232,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0013442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.677000Z",
"spacegroup": 1
},
{
"id": "mp-1041730",
"created_at": "2022-09-04T14:39:41.476013Z",
"structure_string": "Y2 Sb2 W4 O16\n1.0\n5.658538 0.000000 0.000000\n0.000000 5.410566 0.000000\n0.000000 3.934444 10.382347\nY Sb W O\n2 2 4 16\ndirect\n0.739075 0.000000 0.250000 Y\n0.260925 0.000000 0.750000 Y\n0.334051 0.500000 0.250000 Sb\n0.665949 0.500000 0.750000 Sb\n0.172894 0.251260 0.002764 W\n0.172894 0.748740 0.497236 W\n0.827106 0.748740 0.997236 W\n0.827106 0.251260 0.502764 W\n0.402222 0.748115 0.370039 O\n0.402222 0.251885 0.129961 O\n0.597778 0.251885 0.629961 O\n0.597778 0.748115 0.870039 O\n0.934852 0.111288 0.885765 O\n0.934852 0.888712 0.614235 O\n0.065148 0.888712 0.114235 O\n0.065148 0.111288 0.385765 O\n0.604239 0.254698 0.363621 O\n0.604239 0.745302 0.136379 O\n0.395761 0.745302 0.636379 O\n0.395761 0.254698 0.863621 O\n0.898743 0.631831 0.400914 O\n0.101257 0.368169 0.599086 O\n0.898743 0.368169 0.099086 O\n0.101257 0.631831 0.900914 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Y",
"Sb",
"W",
"O"
],
"chemical_system": "O-Sb-W-Y",
"density": 7.379909975777523,
"density_atomic": 0.07550379242823664,
"volume": 317.8648280854375,
"volume_molar": 7.975944739098776,
"formula_full": "Y2 Sb2 W4 O16",
"formula_reduced": "YSb(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -210.70211702,
"energy_per_atom": -8.779254875833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.95811702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.328000Z",
"spacegroup": 13
},
{
"id": "mp-505076",
"created_at": "2022-09-04T14:39:41.484011Z",
"structure_string": "Ga4 Ni8 B4 O20\n1.0\n3.000632 0.000000 0.000000\n0.000000 9.325743 0.000000\n0.000000 0.000000 12.288434\nGa Ni B O\n4 8 4 20\ndirect\n0.000000 0.238872 0.116157 Ga\n0.000000 0.761128 0.883843 Ga\n0.000000 0.738872 0.383843 Ga\n0.000000 0.261128 0.616157 Ga\n0.500000 0.000069 0.281458 Ni\n0.500000 0.999931 0.718542 Ni\n0.500000 0.500069 0.218542 Ni\n0.500000 0.499931 0.781458 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.272098 0.361102 B\n0.000000 0.727902 0.638898 B\n0.000000 0.772098 0.138898 B\n0.000000 0.227902 0.861102 B\n0.000000 0.151416 0.958563 O\n0.000000 0.848584 0.041437 O\n0.000000 0.651416 0.541437 O\n0.000000 0.348584 0.458563 O\n0.500000 0.110036 0.143008 O\n0.500000 0.889964 0.856992 O\n0.500000 0.610036 0.356992 O\n0.500000 0.389964 0.643008 O\n0.000000 0.124145 0.359623 O\n0.000000 0.875855 0.640377 O\n0.000000 0.624145 0.140377 O\n0.000000 0.375855 0.859623 O\n0.500000 0.381387 0.079002 O\n0.500000 0.618613 0.920998 O\n0.500000 0.881387 0.420998 O\n0.500000 0.118613 0.579002 O\n0.000000 0.347218 0.262928 O\n0.000000 0.652782 0.737072 O\n0.000000 0.847218 0.237072 O\n0.000000 0.152782 0.762928 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ga",
"Ni",
"B",
"O"
],
"chemical_system": "B-Ga-Ni-O",
"density": 5.368249982593141,
"density_atomic": 0.1046911041217723,
"volume": 343.86875849667524,
"volume_molar": 5.752294629537289,
"formula_full": "Ga4 Ni8 B4 O20",
"formula_reduced": "GaNi2BO5",
"formula_anonymous": "ABC2D5",
"energy": -256.22681306,
"energy_per_atom": -7.117411473888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.15881306,
"band_gap": 3.0727999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0003374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.134000Z",
"spacegroup": 55
},
{
"id": "mp-774230",
"created_at": "2022-09-04T14:39:41.526498Z",
"structure_string": "Li4 Ti5 V3 O16\n1.0\n2.975762 5.163766 0.000000\n-2.975762 5.163766 0.000000\n0.000000 0.013540 9.639908\nLi Ti V O\n4 5 3 16\ndirect\n0.664443 0.664443 0.895947 Li\n0.998840 0.998840 0.994148 Li\n0.005275 0.005275 0.493569 Li\n0.333098 0.333098 0.397308 Li\n0.836857 0.348119 0.219980 Ti\n0.670036 0.670036 0.499692 Ti\n0.348119 0.836857 0.219980 Ti\n0.174787 0.174787 0.727218 Ti\n0.344449 0.344449 0.996703 Ti\n0.826013 0.826013 0.210214 V\n0.657590 0.172454 0.711376 V\n0.172454 0.657590 0.711376 V\n0.831189 0.342904 0.594238 O\n0.519042 0.519042 0.334733 O\n0.654826 0.654826 0.101337 O\n0.003770 0.003770 0.304976 O\n0.002394 0.002394 0.805851 O\n0.342904 0.831189 0.594238 O\n0.959895 0.506160 0.345216 O\n0.506160 0.959895 0.345216 O\n0.168018 0.168018 0.099010 O\n0.833692 0.833692 0.592397 O\n0.472554 0.034831 0.840461 O\n0.034831 0.472554 0.840461 O\n0.326928 0.326928 0.603161 O\n0.660069 0.175536 0.093061 O\n0.477155 0.477155 0.843255 O\n0.175536 0.660069 0.093061 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.7885484278542294,
"density_atomic": 0.09451274987272501,
"volume": 296.2563256037521,
"volume_molar": 6.371776049379239,
"formula_full": "Li4 Ti5 V3 O16",
"formula_reduced": "Li4Ti5V3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -237.57035198000003,
"energy_per_atom": -8.484655427857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.47835198,
"band_gap": 0.4286000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0001048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.510000Z",
"spacegroup": 8
},
{
"id": "mp-1030466",
"created_at": "2022-09-04T14:39:41.529232Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n1.689640 -2.926543 0.000000\n1.689640 2.926543 0.000000\n0.000000 0.000000 38.474308\nTe Mo W Se\n2 2 2 6\ndirect\n0.333333 0.666667 0.706404 Te\n0.333333 0.666667 0.608685 Te\n0.333333 0.666667 0.093916 Mo\n0.666667 0.333333 0.657551 Mo\n0.333333 0.666667 0.469654 W\n0.666667 0.333333 0.281805 W\n0.333333 0.666667 0.324996 Se\n0.666667 0.333333 0.050868 Se\n0.666667 0.333333 0.426462 Se\n0.666667 0.333333 0.136975 Se\n0.666667 0.333333 0.512842 Se\n0.333333 0.666667 0.238589 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.623288384543761,
"density_atomic": 0.031537796104831865,
"volume": 380.49583300341953,
"volume_molar": 19.09499554116705,
"formula_full": "Te2 Mo2 W2 Se6",
"formula_reduced": "TeMoWSe3",
"formula_anonymous": "ABCD3",
"energy": -84.4698869,
"energy_per_atom": -7.0391572416666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.7938869,
"band_gap": 1.3728999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003489,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.011000Z",
"spacegroup": 156
},
{
"id": "mp-1228080",
"created_at": "2022-09-04T14:39:41.668849Z",
"structure_string": "Ba1 La4 Mn5 O15\n1.0\n3.947322 0.000992 3.962544\n-3.948720 3.957376 3.964793\n0.003583 -7.902885 3.956999\nBa La Mn O\n1 4 5 15\ndirect\n0.000015 0.999997 0.999951 Ba\n0.400611 0.415135 0.198566 La\n0.797123 0.797544 0.405790 La\n0.202815 0.202622 0.594303 La\n0.599495 0.584824 0.801393 La\n0.799165 0.299422 0.401675 Mn\n0.200824 0.700539 0.598293 Mn\n0.600219 0.099457 0.799494 Mn\n0.999995 0.499979 0.000120 Mn\n0.399769 0.900578 0.200498 Mn\n0.499999 0.499974 0.499967 O\n0.904348 0.903089 0.680607 O\n0.309774 0.311601 0.897587 O\n0.690237 0.688442 0.102468 O\n0.095620 0.096881 0.319360 O\n0.585290 0.097252 0.319354 O\n0.000007 0.499972 0.499987 O\n0.414681 0.902765 0.680598 O\n0.793395 0.311871 0.897789 O\n0.206623 0.688158 0.102261 O\n0.696125 0.219052 0.608018 O\n0.103973 0.591598 0.791000 O\n0.500022 0.999950 0.999930 O\n0.896013 0.408371 0.208996 O\n0.303861 0.780928 0.391995 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ba",
"La",
"Mn",
"O"
],
"chemical_system": "Ba-La-Mn-O",
"density": 6.487375815356808,
"density_atomic": 0.0808771870104205,
"volume": 309.11065189221915,
"volume_molar": 7.446031424441216,
"formula_full": "Ba1 La4 Mn5 O15",
"formula_reduced": "BaLa4Mn5O15",
"formula_anonymous": "AB4C5D15",
"energy": -213.47103121,
"energy_per_atom": -8.5388412484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.82603121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0035722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.592000Z",
"spacegroup": 12
},
{
"id": "mp-1235902",
"created_at": "2022-09-04T14:39:41.697509Z",
"structure_string": "Cs7 Li1 Au5 O2\n1.0\n6.030466 0.125549 -1.596277\n-1.399799 8.680144 -4.605500\n0.337385 -0.041007 10.515528\nCs Li Au O\n7 1 5 2\ndirect\n0.803188 0.591779 0.669878 Cs\n0.541156 0.788737 0.037358 Cs\n0.803188 0.078100 0.669878 Cs\n0.164643 0.379239 0.341529 Cs\n0.164643 0.962289 0.341529 Cs\n0.541156 0.248620 0.037358 Cs\n0.047844 0.506657 0.013314 Cs\n0.201738 0.895264 0.790529 Li\n0.577032 0.667036 0.334072 Au\n0.351785 0.784932 0.569862 Au\n0.021965 0.997921 0.995841 Au\n0.394976 0.365583 0.731165 Au\n0.677670 0.186374 0.372750 Au\n0.026383 0.793263 0.997468 O\n0.026383 0.204205 0.997468 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Cs",
"Li",
"Au",
"O"
],
"chemical_system": "Au-Cs-Li-O",
"density": 5.840986819828998,
"density_atomic": 0.027000959722242066,
"volume": 555.5358088862203,
"volume_molar": 22.303432255555183,
"formula_full": "Cs7 Li1 Au5 O2",
"formula_reduced": "Cs7LiAu5O2",
"formula_anonymous": "AB2C5D7",
"energy": -43.666785440000005,
"energy_per_atom": -2.9111190293333338,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.29278544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.244000Z",
"spacegroup": 8
},
{
"id": "mp-1211646",
"created_at": "2022-09-04T14:39:41.704813Z",
"structure_string": "Li12 Lu12 Te8 O48\n1.0\n-6.123201 6.123201 6.123201\n6.123201 -6.123201 6.123201\n6.123201 6.123201 -6.123201\nLi Lu Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.375000 0.125000 Lu\n0.750000 0.625000 0.875000 Lu\n0.750000 0.125000 0.375000 Lu\n0.125000 0.250000 0.375000 Lu\n0.375000 0.750000 0.125000 Lu\n0.250000 0.875000 0.625000 Lu\n0.875000 0.750000 0.625000 Lu\n0.625000 0.250000 0.875000 Lu\n0.375000 0.125000 0.250000 Lu\n0.625000 0.875000 0.750000 Lu\n0.125000 0.375000 0.750000 Lu\n0.875000 0.625000 0.250000 Lu\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.469905 0.377258 0.297453 O\n0.530095 0.622742 0.702547 O\n0.579806 0.172452 0.202547 O\n0.920194 0.122742 0.592646 O\n0.297453 0.469905 0.377258 O\n0.327548 0.920194 0.297453 O\n0.420194 0.827548 0.797453 O\n0.079806 0.877258 0.407354 O\n0.702547 0.530095 0.622742 O\n0.672452 0.079806 0.702547 O\n0.030095 0.327548 0.907354 O\n0.202547 0.579806 0.172452 O\n0.122742 0.030095 0.202547 O\n0.969905 0.672452 0.092646 O\n0.797453 0.420194 0.827548 O\n0.877258 0.969905 0.797453 O\n0.592646 0.920194 0.122742 O\n0.172452 0.469905 0.592646 O\n0.407354 0.079806 0.877258 O\n0.827548 0.530095 0.407354 O\n0.907354 0.030095 0.327548 O\n0.377258 0.579806 0.907354 O\n0.092646 0.969905 0.672452 O\n0.622742 0.420194 0.092646 O\n0.377258 0.297453 0.469905 O\n0.579806 0.907354 0.377258 O\n0.622742 0.702547 0.530095 O\n0.420194 0.092646 0.622742 O\n0.122742 0.592646 0.920194 O\n0.030095 0.202547 0.122742 O\n0.877258 0.407354 0.079806 O\n0.969905 0.797453 0.877258 O\n0.327548 0.907354 0.030095 O\n0.920194 0.297453 0.327548 O\n0.672452 0.092646 0.969905 O\n0.079806 0.702547 0.672452 O\n0.172452 0.202547 0.579806 O\n0.469905 0.592646 0.172452 O\n0.827548 0.797453 0.420194 O\n0.530095 0.407354 0.827548 O\n0.297453 0.327548 0.920194 O\n0.702547 0.672452 0.079806 O\n0.202547 0.122742 0.030095 O\n0.797453 0.877258 0.969905 O\n0.907354 0.377258 0.579806 O\n0.092646 0.622742 0.420194 O\n0.592646 0.172452 0.469905 O\n0.407354 0.827548 0.530095 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Lu",
"Te",
"O"
],
"chemical_system": "Li-Lu-O-Te",
"density": 7.1816859364668275,
"density_atomic": 0.08711530234650403,
"volume": 918.3231630396842,
"volume_molar": 6.912839188741761,
"formula_full": "Li12 Lu12 Te8 O48",
"formula_reduced": "Li3Lu3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -562.94390601,
"energy_per_atom": -7.0367988251249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.96790601,
"band_gap": 3.1062,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.453000Z",
"spacegroup": 230
}
]
}