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=49",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=47",
"results": [
{
"id": "mp-559514",
"created_at": "2022-09-04T14:39:10.499012Z",
"structure_string": "Nd8 S6 N2 Cl6\n1.0\n4.685831 -8.116097 0.000000\n4.685831 8.116097 0.000000\n0.000000 0.000000 6.885132\nNd S N Cl\n8 6 2 6\ndirect\n0.666667 0.333333 0.286560 Nd\n0.202162 0.797838 0.252090 Nd\n0.797838 0.595677 0.752090 Nd\n0.797838 0.202162 0.752090 Nd\n0.595677 0.797838 0.252090 Nd\n0.333333 0.666667 0.786560 Nd\n0.202162 0.404323 0.252090 Nd\n0.404323 0.202162 0.752090 Nd\n0.532587 0.467413 0.030370 S\n0.532587 0.065174 0.030370 S\n0.065174 0.532587 0.530370 S\n0.934826 0.467413 0.030370 S\n0.467413 0.934826 0.530370 S\n0.467413 0.532587 0.530370 S\n0.666667 0.333333 0.631013 N\n0.333333 0.666667 0.131013 N\n0.131325 0.262649 0.862485 Cl\n0.737351 0.868675 0.862485 Cl\n0.262649 0.131325 0.362485 Cl\n0.868675 0.131325 0.362485 Cl\n0.868675 0.737351 0.362485 Cl\n0.131325 0.868675 0.862485 Cl\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Nd",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-Nd-S",
"density": 5.03228947458085,
"density_atomic": 0.0420094082653994,
"volume": 523.6922134444836,
"volume_molar": 14.335219201266568,
"formula_full": "Nd8 S6 N2 Cl6",
"formula_reduced": "Nd4S3NCl3",
"formula_anonymous": "AB3C3D4",
"energy": -143.85651732,
"energy_per_atom": -6.538932605454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.43251732,
"band_gap": 3.0831,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.371000Z",
"spacegroup": 186
},
{
"id": "mp-28279",
"created_at": "2022-09-04T14:39:10.507669Z",
"structure_string": "Gd8 N4 Cl12\n1.0\n6.172033 0.000000 0.000000\n0.000000 6.775078 0.000000\n0.000000 0.000000 13.152266\nGd N Cl\n8 4 12\ndirect\n0.992407 0.327636 0.408174 Gd\n0.492407 0.172364 0.091826 Gd\n0.507593 0.327636 0.591826 Gd\n0.007593 0.172364 0.908174 Gd\n0.007593 0.672364 0.591826 Gd\n0.507593 0.827636 0.908174 Gd\n0.492407 0.672364 0.408174 Gd\n0.992407 0.827636 0.091826 Gd\n0.750000 0.509991 0.500000 N\n0.250000 0.990009 0.000000 N\n0.250000 0.490009 0.500000 N\n0.750000 0.009991 0.000000 N\n0.110768 0.134794 0.220571 Cl\n0.610768 0.365206 0.279429 Cl\n0.389232 0.134794 0.779429 Cl\n0.889232 0.365206 0.720571 Cl\n0.750000 0.502617 0.000000 Cl\n0.250000 0.997383 0.500000 Cl\n0.250000 0.497383 0.000000 Cl\n0.750000 0.002617 0.500000 Cl\n0.110768 0.634794 0.279429 Cl\n0.610768 0.865206 0.220571 Cl\n0.389232 0.634794 0.720571 Cl\n0.889232 0.865206 0.779429 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Gd",
"N",
"Cl"
],
"chemical_system": "Cl-Gd-N",
"density": 5.251956498055891,
"density_atomic": 0.043638329683328723,
"volume": 549.9752207328135,
"volume_molar": 13.800117474021139,
"formula_full": "Gd8 N4 Cl12",
"formula_reduced": "Gd2NCl3",
"formula_anonymous": "AB2C3",
"energy": -227.6885816,
"energy_per_atom": -9.487024233333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.8765816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.668000Z",
"spacegroup": 60
},
{
"id": "mp-7625",
"created_at": "2022-09-04T14:39:09.682610Z",
"structure_string": "Y6 Re2 B14\n1.0\n1.772062 -7.915263 0.000000\n1.772062 7.915263 0.000000\n0.000000 0.000000 9.370831\nY Re B\n6 2 14\ndirect\n0.894848 0.105152 0.939938 Y\n0.105152 0.894848 0.060062 Y\n0.758036 0.241964 0.250000 Y\n0.241964 0.758036 0.750000 Y\n0.894848 0.105152 0.560062 Y\n0.105152 0.894848 0.439938 Y\n0.053015 0.946985 0.750000 Re\n0.946985 0.053015 0.250000 Re\n0.542312 0.457688 0.250000 B\n0.457688 0.542312 0.750000 B\n0.520635 0.479365 0.904509 B\n0.479365 0.520635 0.095491 B\n0.479365 0.520635 0.404509 B\n0.520635 0.479365 0.595491 B\n0.631795 0.368205 0.849224 B\n0.368205 0.631795 0.150776 B\n0.726995 0.273005 0.966273 B\n0.273005 0.726995 0.033727 B\n0.273005 0.726995 0.466273 B\n0.726995 0.273005 0.533727 B\n0.631795 0.368205 0.650776 B\n0.368205 0.631795 0.349224 B\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Re",
"B"
],
"chemical_system": "B-Re-Y",
"density": 6.678134501319049,
"density_atomic": 0.08368937358310645,
"volume": 262.87686307214665,
"volume_molar": 7.1958248725805145,
"formula_full": "Y6 Re2 B14",
"formula_reduced": "Y3ReB7",
"formula_anonymous": "AB3C7",
"energy": -170.53003711,
"energy_per_atom": -7.751365323181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.53003711,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0222006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.341000Z",
"spacegroup": 63
},
{
"id": "mp-1014111",
"created_at": "2022-09-04T14:39:10.515461Z",
"structure_string": "Ni2\n1.0\n1.208342 -2.092910 0.000000\n1.208342 2.092910 0.000000\n0.000000 0.000000 13.515347\nNi\n2\ndirect\n0.333333 0.666667 0.425238 Ni\n0.666667 0.333333 0.574762 Ni\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Ni"
],
"chemical_system": "Ni",
"density": 2.8514826991109197,
"density_atomic": 0.02925717405140096,
"volume": 68.35930211462892,
"volume_molar": 20.58346697948305,
"formula_full": "Ni2",
"formula_reduced": "Ni",
"formula_anonymous": "A",
"energy": -10.3197951,
"energy_per_atom": -5.15989755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.3197951,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3472965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.320000Z",
"spacegroup": 164
},
{
"id": "mp-1520667",
"created_at": "2022-09-04T14:39:09.691284Z",
"structure_string": "Na1 Eu1 Nb1 In1 O6\n1.0\n0.000000 -4.125336 -4.125336\n4.125336 -0.000000 -4.125336\n4.125336 -4.125336 0.000000\nNa Eu Nb In O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Nb\n-0.000000 -0.000000 -0.000000 In\n0.742376 0.257624 0.257624 O\n0.257624 0.742376 0.742376 O\n0.742376 0.257624 0.742376 O\n0.257624 0.742376 0.257624 O\n0.742376 0.742376 0.257624 O\n0.257624 0.257624 0.742376 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Eu",
"Nb",
"In",
"O"
],
"chemical_system": "Eu-In-Na-Nb-O",
"density": 5.660847543218796,
"density_atomic": 0.07121836911785245,
"volume": 140.41321254425188,
"volume_molar": 8.455881305052825,
"formula_full": "Na1 Eu1 Nb1 In1 O6",
"formula_reduced": "NaEuNbInO6",
"formula_anonymous": "ABCDE6",
"energy": -79.49701462,
"energy_per_atom": -7.949701462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.37501462,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.103000Z",
"spacegroup": 216
},
{
"id": "mp-541380",
"created_at": "2022-09-04T14:39:10.488748Z",
"structure_string": "Rb8 Sn8 S32\n1.0\n10.125696 0.000000 0.000000\n0.000000 10.060653 0.000000\n0.000000 5.924113 14.168412\nRb Sn S\n8 8 32\ndirect\n0.366046 0.857134 0.796329 Rb\n0.866046 0.142866 0.703671 Rb\n0.633954 0.142866 0.203671 Rb\n0.133954 0.857134 0.296329 Rb\n0.275285 0.378522 0.592541 Rb\n0.775285 0.621478 0.907459 Rb\n0.724715 0.621478 0.407459 Rb\n0.224715 0.378522 0.092541 Rb\n0.174940 0.989240 0.985878 Sn\n0.674940 0.010760 0.514122 Sn\n0.825060 0.010760 0.014122 Sn\n0.325060 0.989240 0.485878 Sn\n0.999888 0.812717 0.594356 Sn\n0.499888 0.187283 0.905644 Sn\n0.000112 0.187283 0.405644 Sn\n0.500112 0.812717 0.094356 Sn\n0.274960 0.750408 0.039431 S\n0.774960 0.249592 0.460569 S\n0.725040 0.249592 0.960569 S\n0.225040 0.750408 0.539431 S\n0.037266 0.081592 0.079940 S\n0.537266 0.918408 0.420060 S\n0.962734 0.918408 0.920060 S\n0.462734 0.081592 0.579940 S\n0.897430 0.938011 0.427417 S\n0.397430 0.061989 0.072583 S\n0.102570 0.061989 0.572583 S\n0.602570 0.938011 0.927417 S\n0.066148 0.711174 0.775179 S\n0.566148 0.288826 0.724821 S\n0.933852 0.288826 0.224821 S\n0.433852 0.711174 0.275179 S\n0.271464 0.152851 0.838100 S\n0.771464 0.847149 0.661900 S\n0.728536 0.847149 0.161900 S\n0.228536 0.152851 0.338100 S\n0.140827 0.509746 0.803652 S\n0.640827 0.490254 0.696348 S\n0.859173 0.490254 0.196348 S\n0.359173 0.509746 0.303652 S\n0.343339 0.534882 0.774414 S\n0.843339 0.465118 0.725586 S\n0.656661 0.465118 0.225586 S\n0.156661 0.534882 0.274414 S\n0.441027 0.445396 0.900590 S\n0.941027 0.554604 0.599410 S\n0.558973 0.554604 0.099410 S\n0.058973 0.445396 0.400590 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"S"
],
"chemical_system": "Rb-S-Sn",
"density": 3.0596887681259255,
"density_atomic": 0.03325592297232069,
"volume": 1443.351911776768,
"volume_molar": 18.108475789447496,
"formula_full": "Rb8 Sn8 S32",
"formula_reduced": "RbSnS4",
"formula_anonymous": "ABC4",
"energy": -216.01464354,
"energy_per_atom": -4.50030507375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.91864354,
"band_gap": 1.3934000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.54e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.526000Z",
"spacegroup": 14
},
{
"id": "mp-1216877",
"created_at": "2022-09-04T14:39:11.082755Z",
"structure_string": "Tl2 V9 Cr1 S16\n1.0\n0.000000 3.260233 0.000000\n-0.039118 0.000000 8.550190\n16.911245 0.000000 -4.329826\nTl V Cr S\n2 9 1 16\ndirect\n0.500000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Tl\n0.500000 0.859812 0.211310 V\n0.000000 0.860282 0.711396 V\n0.000000 0.139718 0.288604 V\n0.500000 0.140188 0.788690 V\n0.500000 0.495117 0.147925 V\n0.000000 0.495993 0.646501 V\n0.000000 0.504007 0.353499 V\n0.500000 0.504883 0.852075 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 Cr\n0.500000 0.679697 0.416167 S\n0.000000 0.681634 0.914919 S\n0.000000 0.318366 0.085081 S\n0.500000 0.320303 0.583833 S\n0.500000 0.340128 0.259897 S\n0.000000 0.339850 0.759012 S\n0.000000 0.660150 0.240988 S\n0.500000 0.659872 0.740103 S\n0.500000 0.001010 0.340481 S\n0.000000 0.999771 0.840023 S\n0.000000 0.000229 0.159977 S\n0.500000 0.998990 0.659519 S\n0.500000 0.678607 0.074388 S\n0.000000 0.675361 0.572229 S\n0.000000 0.324639 0.427771 S\n0.500000 0.321393 0.925612 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Tl",
"V",
"Cr",
"S"
],
"chemical_system": "Cr-S-Tl-V",
"density": 5.051087669494731,
"density_atomic": 0.05946577249029676,
"volume": 470.8590980562618,
"volume_molar": 10.127070595076612,
"formula_full": "Tl2 V9 Cr1 S16",
"formula_reduced": "Tl2V9CrS16",
"formula_anonymous": "AB2C9D16",
"energy": -194.74564989,
"energy_per_atom": -6.955201781785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.69764989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9768271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.325000Z",
"spacegroup": 10
},
{
"id": "mp-1276140",
"created_at": "2022-09-04T14:39:11.082924Z",
"structure_string": "Sr4 V2 Mo2 O12\n1.0\n4.004780 4.008045 -0.000161\n-4.027443 4.030887 0.000867\n-0.001014 0.000688 7.914868\nSr V Mo O\n4 2 2 12\ndirect\n0.500077 0.997167 0.230450 Sr\n0.999668 0.502693 0.230407 Sr\n0.500090 0.003017 0.769574 Sr\n0.000146 0.497185 0.769589 Sr\n0.499899 0.500095 0.999902 V\n0.999975 0.000023 0.000082 V\n0.000034 0.999941 0.500095 Mo\n0.499980 0.499974 0.499909 Mo\n0.990428 0.046781 0.238408 O\n0.509956 0.453120 0.238013 O\n0.009659 0.953170 0.761757 O\n0.490004 0.546950 0.761818 O\n0.249886 0.249986 0.982813 O\n0.750107 0.750069 0.017195 O\n0.250001 0.750092 0.025170 O\n0.750027 0.249939 0.974869 O\n0.251034 0.248950 0.527542 O\n0.749044 0.750941 0.472465 O\n0.249008 0.748675 0.457372 O\n0.750977 0.251234 0.542568 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"V",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sr-V",
"density": 5.434174156524356,
"density_atomic": 0.07826826284225845,
"volume": 255.53141559188458,
"volume_molar": 7.6942307664819385,
"formula_full": "Sr4 V2 Mo2 O12",
"formula_reduced": "Sr2VMoO6",
"formula_anonymous": "ABC2D6",
"energy": -159.67641629,
"energy_per_atom": -7.9838208145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.62841629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4161973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.842000Z",
"spacegroup": 13
},
{
"id": "mp-1229016",
"created_at": "2022-09-04T14:39:11.098076Z",
"structure_string": "Ba10 Zn4 Cu1 W5 O30\n1.0\n2.916423 9.673713 0.000000\n-2.916423 9.673713 0.000000\n0.000000 7.032237 12.439593\nBa Zn Cu W O\n10 4 1 5 30\ndirect\n0.399997 0.399997 0.650026 Ba\n0.999995 0.999995 0.249601 Ba\n0.599688 0.599688 0.850464 Ba\n0.200019 0.200019 0.449987 Ba\n0.800307 0.800307 0.049914 Ba\n0.600003 0.600003 0.349974 Ba\n0.199693 0.199693 0.950086 Ba\n0.799981 0.799981 0.550013 Ba\n0.400312 0.400312 0.149536 Ba\n0.000005 0.000005 0.750399 Ba\n0.599970 0.599970 0.600039 Zn\n0.200034 0.200034 0.200047 Zn\n0.799966 0.799966 0.799953 Zn\n0.400030 0.400030 0.399961 Zn\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 W\n0.599869 0.599869 0.099850 W\n0.199826 0.199826 0.700263 W\n0.800174 0.800174 0.299737 W\n0.400131 0.400131 0.900150 W\n0.904836 0.904836 0.642757 O\n0.504818 0.504818 0.242797 O\n0.104759 0.104759 0.842855 O\n0.704929 0.704929 0.442604 O\n0.304805 0.304805 0.042775 O\n0.190402 0.714370 0.452429 O\n0.790419 0.314328 0.052370 O\n0.390432 0.914392 0.652379 O\n0.990413 0.514327 0.252388 O\n0.590495 0.114434 0.852438 O\n0.285630 0.809598 0.547571 O\n0.885566 0.409505 0.147562 O\n0.485673 0.009587 0.747612 O\n0.085608 0.609568 0.347621 O\n0.685672 0.209581 0.947630 O\n0.095164 0.095164 0.357243 O\n0.695195 0.695195 0.957225 O\n0.295071 0.295071 0.557396 O\n0.895241 0.895241 0.157145 O\n0.495182 0.495182 0.757203 O\n0.809598 0.285630 0.547571 O\n0.409505 0.885566 0.147562 O\n0.009587 0.485673 0.747612 O\n0.609568 0.085608 0.347621 O\n0.209581 0.685672 0.947630 O\n0.714370 0.190402 0.452429 O\n0.314328 0.790419 0.052370 O\n0.914392 0.390432 0.652379 O\n0.514327 0.990413 0.252388 O\n0.114434 0.590495 0.852438 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"Cu",
"W",
"O"
],
"chemical_system": "Ba-Cu-O-W-Zn",
"density": 7.328233854850629,
"density_atomic": 0.07123445799497109,
"volume": 701.9074954361249,
"volume_molar": 8.453971476030805,
"formula_full": "Ba10 Zn4 Cu1 W5 O30",
"formula_reduced": "Ba10Zn4Cu(WO6)5",
"formula_anonymous": "AB4C5D10E30",
"energy": -371.92222321,
"energy_per_atom": -7.438444464200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.12222321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.396000Z",
"spacegroup": 12
},
{
"id": "mp-1199248",
"created_at": "2022-09-04T14:39:11.596295Z",
"structure_string": "Cs4 Mo8 P12 O52\n1.0\n19.894253 0.000000 0.000000\n0.000000 6.501825 0.000000\n0.000000 2.932450 9.607742\nCs Mo P O\n4 8 12 52\ndirect\n0.086344 0.733077 0.995921 Cs\n0.586344 0.266923 0.004079 Cs\n0.255241 0.714734 0.366291 Cs\n0.755241 0.285266 0.633709 Cs\n0.966717 0.438865 0.389049 Mo\n0.466717 0.561135 0.610951 Mo\n0.254312 0.355134 0.069967 Mo\n0.754312 0.644866 0.930033 Mo\n0.208552 0.060031 0.630909 Mo\n0.708552 0.939969 0.369091 Mo\n0.927641 0.142204 0.946936 Mo\n0.427641 0.857796 0.053064 Mo\n0.123115 0.236161 0.308534 P\n0.623115 0.763839 0.691466 P\n0.267945 0.901153 0.967847 P\n0.767945 0.098847 0.032153 P\n0.176228 0.510029 0.721539 P\n0.676228 0.489971 0.278461 P\n0.054562 0.260332 0.707001 P\n0.554562 0.739668 0.292999 P\n0.911336 0.597622 0.043293 P\n0.411336 0.402378 0.956707 P\n0.000618 0.985074 0.298702 P\n0.500618 0.014926 0.701298 P\n0.004417 0.335551 0.589474 O\n0.504417 0.664449 0.410526 O\n0.885623 0.432471 0.444010 O\n0.385623 0.567529 0.555990 O\n0.992861 0.747603 0.380908 O\n0.492861 0.252397 0.619092 O\n0.947721 0.546790 0.183952 O\n0.447721 0.453210 0.816048 O\n0.074381 0.407525 0.326398 O\n0.574381 0.592475 0.673602 O\n0.174718 0.160058 0.424930 O\n0.674718 0.839942 0.575070 O\n0.081755 0.022062 0.306625 O\n0.581755 0.977938 0.693375 O\n0.159194 0.312155 0.166935 O\n0.659194 0.687845 0.833065 O\n0.334441 0.418819 0.935095 O\n0.834441 0.581181 0.064905 O\n0.298567 0.289714 0.221643 O\n0.798567 0.710286 0.778357 O\n0.246122 0.674743 0.060215 O\n0.746122 0.325257 0.939785 O\n0.194651 0.452657 0.874653 O\n0.694651 0.547343 0.125347 O\n0.247608 0.048879 0.057477 O\n0.747608 0.951121 0.942523 O\n0.223180 0.957988 0.837845 O\n0.723180 0.042012 0.162155 O\n0.211952 0.377813 0.638107 O\n0.711952 0.622187 0.361893 O\n0.183963 0.748461 0.639719 O\n0.683963 0.251539 0.360281 O\n0.096255 0.473065 0.711914 O\n0.596255 0.526935 0.288086 O\n0.289821 0.057540 0.578106 O\n0.789821 0.942460 0.421894 O\n0.104956 0.094618 0.687063 O\n0.604956 0.905382 0.312937 O\n0.021393 0.178360 0.850479 O\n0.521393 0.821640 0.149521 O\n0.842630 0.084500 0.072864 O\n0.342630 0.915500 0.927136 O\n0.882807 0.217592 0.795785 O\n0.382807 0.782408 0.204215 O\n0.933943 0.824180 0.955362 O\n0.433943 0.175820 0.044638 O\n0.983161 0.038945 0.144680 O\n0.483161 0.961055 0.855320 O\n0.938764 0.444361 0.964162 O\n0.438764 0.555639 0.035838 O\n0.966404 0.125698 0.377017 O\n0.466404 0.874302 0.622983 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Cs",
"Mo",
"P",
"O"
],
"chemical_system": "Cs-Mo-O-P",
"density": 3.3441847458522775,
"density_atomic": 0.061154630610187444,
"volume": 1242.7513540951638,
"volume_molar": 9.84739945268642,
"formula_full": "Cs4 Mo8 P12 O52",
"formula_reduced": "CsMo2P3O13",
"formula_anonymous": "AB2C3D13",
"energy": -600.32199498,
"energy_per_atom": -7.8989736181578944,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -538.98199498,
"band_gap": 2.2729,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0627333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.020000Z",
"spacegroup": 4
},
{
"id": "mp-707071",
"created_at": "2022-09-04T14:39:10.515921Z",
"structure_string": "Zn2 H20 C8 N12 Cl4 O8\n1.0\n7.366455 0.000000 0.000000\n0.000000 8.150436 0.000000\n0.000000 6.684194 9.612857\nZn H C N Cl O\n2 20 8 12 4 8\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.147214 0.667826 0.801061 H\n0.647214 0.332174 0.698939 H\n0.852786 0.332174 0.198939 H\n0.352786 0.667826 0.301061 H\n0.928300 0.599969 0.790299 H\n0.428300 0.400031 0.709701 H\n0.071700 0.400031 0.209701 H\n0.571700 0.599969 0.290299 H\n0.401901 0.883382 0.981440 H\n0.901901 0.116618 0.518560 H\n0.598099 0.116618 0.018560 H\n0.098099 0.883382 0.481440 H\n0.428057 0.762435 0.896437 H\n0.928057 0.237565 0.603563 H\n0.571943 0.237565 0.103563 H\n0.071943 0.762435 0.396437 H\n0.689546 0.700722 0.849855 H\n0.189546 0.299278 0.650145 H\n0.310454 0.299278 0.150145 H\n0.810454 0.700722 0.349855 H\n0.952655 0.765688 0.874763 C\n0.452655 0.234312 0.625237 C\n0.047345 0.234312 0.125237 C\n0.547345 0.765688 0.374763 C\n0.663436 0.839342 0.949517 C\n0.163436 0.160658 0.550483 C\n0.336564 0.160658 0.050483 C\n0.836564 0.839342 0.449517 C\n0.765328 0.760552 0.891902 N\n0.265328 0.239448 0.608098 N\n0.234672 0.239448 0.108098 N\n0.734672 0.760552 0.391902 N\n0.011145 0.671761 0.817891 N\n0.511145 0.328239 0.682109 N\n0.988855 0.328239 0.182109 N\n0.488855 0.671761 0.317891 N\n0.483994 0.819393 0.946631 N\n0.983994 0.180607 0.553369 N\n0.516006 0.180607 0.053369 N\n0.016006 0.819393 0.446631 N\n0.445214 0.671166 0.741511 Cl\n0.945214 0.328834 0.758489 Cl\n0.554786 0.328834 0.258489 Cl\n0.054786 0.671166 0.241511 Cl\n0.061878 0.849848 0.908642 O\n0.561878 0.150152 0.591358 O\n0.938122 0.150152 0.091358 O\n0.438122 0.849848 0.408642 O\n0.731779 0.922503 0.003543 O\n0.231779 0.077497 0.496457 O\n0.268221 0.077497 0.996457 O\n0.768221 0.922503 0.503543 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Zn",
"density": 1.9706799766693444,
"density_atomic": 0.09356251692706723,
"volume": 577.1542042001014,
"volume_molar": 6.436488625775543,
"formula_full": "Zn2 H20 C8 N12 Cl4 O8",
"formula_reduced": "ZnH10C4N6(ClO2)2",
"formula_anonymous": "AB2C4D4E6F10",
"energy": -338.00159723,
"energy_per_atom": -6.259288837592593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.71759723,
"band_gap": 4.4683,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030024,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.251000Z",
"spacegroup": 14
},
{
"id": "mp-1205249",
"created_at": "2022-09-04T14:39:10.930760Z",
"structure_string": "H52 C16 S8 N4 O24\n1.0\n7.262691 0.000000 0.000000\n0.000000 15.400567 0.000000\n-7.142135 0.000000 10.416337\nH C S N O\n52 16 8 4 24\ndirect\n0.389120 0.951451 0.526847 H\n0.389120 0.548549 0.026847 H\n0.610880 0.048549 0.473153 H\n0.610880 0.451451 0.973153 H\n0.812673 0.794440 0.464308 H\n0.812673 0.705560 0.964308 H\n0.187327 0.205560 0.535692 H\n0.187327 0.294440 0.035692 H\n0.049260 0.737781 0.596940 H\n0.049260 0.762219 0.096940 H\n0.950740 0.262219 0.403060 H\n0.950740 0.237781 0.903060 H\n0.084353 0.804087 0.493238 H\n0.084353 0.695913 0.993238 H\n0.915647 0.195913 0.506762 H\n0.915647 0.304087 0.006762 H\n0.663579 0.749781 0.246001 H\n0.663579 0.750219 0.746001 H\n0.336421 0.250219 0.753999 H\n0.336421 0.249781 0.253999 H\n0.776689 0.656827 0.215695 H\n0.776689 0.843173 0.715695 H\n0.223311 0.343173 0.784305 H\n0.223311 0.156827 0.284305 H\n0.935519 0.755524 0.274774 H\n0.935519 0.744476 0.774774 H\n0.064481 0.244476 0.725226 H\n0.064481 0.255524 0.225226 H\n0.724542 0.568589 0.354451 H\n0.724542 0.931411 0.854451 H\n0.275458 0.431411 0.645549 H\n0.275458 0.068589 0.145549 H\n0.605931 0.660254 0.383601 H\n0.605931 0.839746 0.883601 H\n0.394069 0.339746 0.616399 H\n0.394069 0.160254 0.116399 H\n0.837596 0.602615 0.516513 H\n0.837596 0.897385 0.016513 H\n0.162404 0.397385 0.483487 H\n0.162404 0.102615 0.983487 H\n0.206799 0.615763 0.558643 H\n0.206799 0.884237 0.058643 H\n0.793201 0.384237 0.441357 H\n0.793201 0.115763 0.941357 H\n0.245742 0.679015 0.453379 H\n0.245742 0.820985 0.953379 H\n0.754258 0.320985 0.546621 H\n0.754258 0.179015 0.046621 H\n0.093150 0.578817 0.397774 H\n0.093150 0.921183 0.897774 H\n0.906850 0.421183 0.602226 H\n0.906850 0.078817 0.102226 H\n0.969738 0.760875 0.498218 C\n0.969738 0.739125 0.998218 C\n0.030262 0.239125 0.501782 C\n0.030262 0.260875 0.001782 C\n0.816071 0.713632 0.277171 C\n0.816071 0.786368 0.777171 C\n0.183929 0.286368 0.722829 C\n0.183929 0.213632 0.222829 C\n0.759640 0.624233 0.417238 C\n0.759640 0.875767 0.917238 C\n0.240360 0.375767 0.582762 C\n0.240360 0.124233 0.082762 C\n0.132329 0.635613 0.459125 C\n0.132329 0.864387 0.959125 C\n0.867671 0.364387 0.540875 C\n0.867671 0.135613 0.040875 C\n0.814181 0.974600 0.291557 S\n0.814181 0.525400 0.791557 S\n0.185819 0.025400 0.708443 S\n0.185819 0.474600 0.208443 S\n0.366151 0.904698 0.357081 S\n0.366151 0.595302 0.857081 S\n0.633849 0.095302 0.642919 S\n0.633849 0.404698 0.142919 S\n0.919532 0.683652 0.412842 N\n0.919532 0.816348 0.912842 N\n0.080468 0.316348 0.587158 N\n0.080468 0.183652 0.087158 N\n0.642627 0.944988 0.162518 O\n0.642627 0.555012 0.662518 O\n0.357373 0.055012 0.837482 O\n0.357373 0.444988 0.337482 O\n0.840632 0.067812 0.311145 O\n0.840632 0.432188 0.811145 O\n0.159368 0.932188 0.688855 O\n0.159368 0.567812 0.188855 O\n0.360858 0.893032 0.480938 O\n0.360858 0.606968 0.980938 O\n0.639142 0.106968 0.519062 O\n0.639142 0.393032 0.019062 O\n0.395874 0.817055 0.326370 O\n0.395874 0.682945 0.826370 O\n0.604126 0.182945 0.673630 O\n0.604126 0.317055 0.173630 O\n0.154654 0.946155 0.256890 O\n0.154654 0.553845 0.756890 O\n0.845346 0.053845 0.743110 O\n0.845346 0.446155 0.243110 O\n0.561089 0.961999 0.397512 O\n0.561089 0.538001 0.897512 O\n0.438911 0.038001 0.602488 O\n0.438911 0.461999 0.102488 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.3413532822199197,
"density_atomic": 0.08926558175132795,
"volume": 1165.0627034473212,
"volume_molar": 6.746318840755678,
"formula_full": "H52 C16 S8 N4 O24",
"formula_reduced": "H13C4S2NO6",
"formula_anonymous": "AB2C4D6E13",
"energy": -584.8607223,
"energy_per_atom": -5.623660791346154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.9287223,
"band_gap": 2.7885,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4055047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.987000Z",
"spacegroup": 14
}
]
}