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=12153",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=12151",
"results": [
{
"id": "mp-1077930",
"created_at": "2022-09-04T14:48:14.801470Z",
"structure_string": "Ta1 Mn2 B4\n1.0\n-1.521457 1.579732 6.453861\n1.521457 -1.579732 6.453861\n1.521457 1.579732 -6.453861\nTa Mn B\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Ta\n0.187681 0.187681 0.000000 Mn\n0.812319 0.812319 0.000000 Mn\n0.353240 0.353240 0.000000 B\n0.646760 0.646760 0.000000 B\n0.427300 0.927300 0.500000 B\n0.572700 0.072700 0.500000 B\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"B"
],
"chemical_system": "B-Mn-Ta",
"density": 8.94048828388427,
"density_atomic": 0.11281720677711697,
"volume": 62.04727275183549,
"volume_molar": 5.337963004080941,
"formula_full": "Ta1 Mn2 B4",
"formula_reduced": "Ta(MnB2)2",
"formula_anonymous": "AB2C4",
"energy": -61.02160949,
"energy_per_atom": -8.717372784285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.02160949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.900236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:56.482000Z",
"spacegroup": 71
},
{
"id": "mp-675254",
"created_at": "2022-09-04T14:48:30.805721Z",
"structure_string": "Al6 P6 O24\n1.0\n4.367893 -7.858210 0.000000\n4.367893 7.858210 0.000000\n0.000000 0.000000 9.734465\nAl P O\n6 6 24\ndirect\n0.408473 0.217084 0.651737 Al\n0.564252 0.064252 0.156450 Al\n0.217084 0.408473 0.348263 Al\n0.908473 0.717084 0.348263 Al\n0.064252 0.564252 0.843550 Al\n0.717084 0.908473 0.651737 Al\n0.283072 0.092418 0.344403 P\n0.937204 0.437204 0.157782 P\n0.092418 0.283072 0.655597 P\n0.783072 0.592418 0.655597 P\n0.437204 0.937204 0.842218 P\n0.592418 0.783072 0.344403 P\n0.502497 0.002497 0.987232 O\n0.406033 0.090912 0.236472 O\n0.412020 0.072519 0.767555 O\n0.368693 0.122618 0.487380 O\n0.915521 0.108541 0.656422 O\n0.762636 0.262636 0.152646 O\n0.608541 0.415521 0.656422 O\n0.238384 0.250098 0.693330 O\n0.250098 0.238384 0.306670 O\n0.122618 0.368693 0.512620 O\n0.090912 0.406033 0.763528 O\n0.072519 0.412020 0.232445 O\n0.002497 0.502497 0.012768 O\n0.906033 0.590912 0.763528 O\n0.912020 0.572519 0.232445 O\n0.868693 0.622618 0.512620 O\n0.415521 0.608541 0.343578 O\n0.262636 0.762636 0.847354 O\n0.108541 0.915521 0.343578 O\n0.750098 0.738384 0.693330 O\n0.738384 0.750098 0.306670 O\n0.622618 0.868693 0.487380 O\n0.590912 0.906033 0.236472 O\n0.572519 0.912020 0.767555 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.818254943478194,
"density_atomic": 0.05387221045388833,
"volume": 668.248057703406,
"volume_molar": 11.17856629468476,
"formula_full": "Al6 P6 O24",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -285.6276393,
"energy_per_atom": -7.934101091666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.1396393,
"band_gap": 5.4279,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012807,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.489000Z",
"spacegroup": 39
},
{
"id": "mp-20028",
"created_at": "2022-09-04T14:48:30.830839Z",
"structure_string": "Fe4 B4 Pb4 O16\n1.0\n6.032300 0.000000 0.000000\n0.000000 7.097862 0.000000\n0.000000 0.000000 8.564924\nFe B Pb O\n4 4 4 16\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.780359 0.734082 B\n0.250000 0.280359 0.765918 B\n0.750000 0.719641 0.234082 B\n0.750000 0.219641 0.265918 B\n0.250000 0.561448 0.147285 Pb\n0.750000 0.438552 0.852715 Pb\n0.250000 0.061448 0.352715 Pb\n0.750000 0.938552 0.647285 Pb\n0.050838 0.330208 0.694894 O\n0.550838 0.669792 0.305106 O\n0.449162 0.830208 0.805106 O\n0.949162 0.169792 0.194894 O\n0.250000 0.185598 0.908106 O\n0.750000 0.314402 0.408106 O\n0.750000 0.814402 0.091894 O\n0.250000 0.685598 0.591894 O\n0.250000 0.893965 0.114728 O\n0.750000 0.106035 0.885272 O\n0.250000 0.393965 0.385272 O\n0.750000 0.606035 0.614728 O\n0.050838 0.830208 0.805106 O\n0.550838 0.169792 0.194894 O\n0.449162 0.330208 0.694894 O\n0.949162 0.669792 0.305106 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Fe",
"B",
"Pb",
"O"
],
"chemical_system": "B-Fe-O-Pb",
"density": 6.119326740035644,
"density_atomic": 0.07635263587057577,
"volume": 366.71949410446535,
"volume_molar": 7.8872729033324305,
"formula_full": "Fe4 B4 Pb4 O16",
"formula_reduced": "FeBPbO4",
"formula_anonymous": "ABCD4",
"energy": -213.01875982,
"energy_per_atom": -7.607812850714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.00275982,
"band_gap": 1.9067000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0036463,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:56.509000Z",
"spacegroup": 62
},
{
"id": "mp-989634",
"created_at": "2022-09-04T14:48:31.283676Z",
"structure_string": "Ca4 Tc4 N12\n1.0\n4.957130 5.492830 0.000000\n-4.957130 5.492830 0.000000\n0.000000 2.208382 5.835505\nCa Tc N\n4 4 12\ndirect\n0.304220 0.695780 0.250000 Ca\n0.086160 0.913840 0.750000 Ca\n0.913840 0.086160 0.250000 Ca\n0.695780 0.304220 0.750000 Ca\n0.799870 0.621890 0.269610 Tc\n0.621890 0.799870 0.769610 Tc\n0.378110 0.200130 0.230390 Tc\n0.200130 0.378110 0.730390 Tc\n0.653580 0.648280 0.555330 N\n0.227720 0.007540 0.337990 N\n0.648280 0.653580 0.055330 N\n0.351720 0.346420 0.944670 N\n0.610680 0.121560 0.170250 N\n0.007540 0.227720 0.837990 N\n0.346420 0.351720 0.444670 N\n0.992460 0.772280 0.162010 N\n0.772280 0.992460 0.662010 N\n0.121560 0.610680 0.670250 N\n0.389320 0.878440 0.829750 N\n0.878440 0.389320 0.329750 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Tc",
"N"
],
"chemical_system": "Ca-N-Tc",
"density": 3.76429206575902,
"density_atomic": 0.06293541322641924,
"volume": 317.7861076091947,
"volume_molar": 9.568763357975389,
"formula_full": "Ca4 Tc4 N12",
"formula_reduced": "CaTcN3",
"formula_anonymous": "ABC3",
"energy": -160.99378310999998,
"energy_per_atom": -8.0496891555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.66178311,
"band_gap": 1.4065,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.514000Z",
"spacegroup": 15
},
{
"id": "mp-999473",
"created_at": "2022-09-04T14:48:31.230401Z",
"structure_string": "Zn1 N1\n1.0\n0.000000 2.156901 2.156901\n2.156901 0.000000 2.156901\n2.156901 2.156901 0.000000\nZn N\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zn",
"N"
],
"chemical_system": "N-Zn",
"density": 6.571050951553,
"density_atomic": 0.09965735688298227,
"volume": 20.068764239336602,
"volume_molar": 6.042846156426968,
"formula_full": "Zn1 N1",
"formula_reduced": "ZnN",
"formula_anonymous": "AB",
"energy": -8.56674641,
"energy_per_atom": -4.283373205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.20574641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0218321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.517000Z",
"spacegroup": 225
},
{
"id": "mp-1154758",
"created_at": "2022-09-04T14:48:30.244493Z",
"structure_string": "Mg12 Si12 Ni8 O48\n1.0\n-5.824663 5.824663 5.824663\n5.824663 -5.824663 5.824663\n5.824663 5.824663 -5.824663\nMg Si Ni O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.587611 0.897237 0.374643 O\n0.374643 0.587611 0.897237 O\n0.287032 0.309626 0.912389 O\n0.477406 0.602763 0.190374 O\n0.309626 0.897237 0.022594 O\n0.125357 0.022594 0.212968 O\n0.374643 0.287032 0.477406 O\n0.897237 0.374643 0.587611 O\n0.190374 0.212968 0.587611 O\n0.477406 0.374643 0.287032 O\n0.897237 0.022594 0.309626 O\n0.602763 0.912389 0.125357 O\n0.912389 0.125357 0.602763 O\n0.287032 0.477406 0.374643 O\n0.587611 0.190374 0.212968 O\n0.212968 0.587611 0.190374 O\n0.022594 0.309626 0.897237 O\n0.912389 0.287032 0.309626 O\n0.022594 0.212968 0.125357 O\n0.809626 0.787032 0.412389 O\n0.190374 0.477406 0.602763 O\n0.602763 0.190374 0.477406 O\n0.212968 0.125357 0.022594 O\n0.125357 0.602763 0.912389 O\n0.412389 0.102763 0.625357 O\n0.625357 0.412389 0.102763 O\n0.712968 0.690374 0.087611 O\n0.522594 0.397237 0.809626 O\n0.690374 0.102763 0.977406 O\n0.874643 0.977406 0.787032 O\n0.625357 0.712968 0.522594 O\n0.102763 0.625357 0.412389 O\n0.874643 0.397237 0.087611 O\n0.787032 0.874643 0.977406 O\n0.397237 0.809626 0.522594 O\n0.690374 0.087611 0.712968 O\n0.809626 0.522594 0.397237 O\n0.977406 0.787032 0.874643 O\n0.087611 0.712968 0.690374 O\n0.977406 0.690374 0.102763 O\n0.787032 0.412389 0.809626 O\n0.412389 0.809626 0.787032 O\n0.712968 0.522594 0.625357 O\n0.087611 0.874643 0.397237 O\n0.397237 0.087611 0.874643 O\n0.102763 0.977406 0.690374 O\n0.522594 0.625357 0.712968 O\n0.309626 0.912389 0.287032 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Si",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Si",
"density": 3.9204498735360755,
"density_atomic": 0.10120863926424088,
"volume": 790.44635499082,
"volume_molar": 5.9502240162295585,
"formula_full": "Mg12 Si12 Ni8 O48",
"formula_reduced": "Mg3Si3(NiO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -573.68534887,
"energy_per_atom": -7.1710668608749994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.38134887,
"band_gap": 0.0819,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9966553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.574000Z",
"spacegroup": 230
},
{
"id": "mp-686599",
"created_at": "2022-09-04T14:48:30.900367Z",
"structure_string": "Sr2 Nd20 Se24 Cl16 O72\n1.0\n15.646842 0.000000 0.000000\n0.000000 13.411957 0.000000\n0.000000 3.666137 13.051585\nSr Nd Se Cl O\n2 20 24 16 72\ndirect\n0.601558 0.022808 0.833529 Sr\n0.398442 0.522808 0.333529 Sr\n0.008844 0.012808 0.497274 Nd\n0.247375 0.049143 0.463344 Nd\n0.754279 0.250586 0.251163 Nd\n0.410156 0.254924 0.248166 Nd\n0.072426 0.256199 0.235383 Nd\n0.110986 0.195199 0.993964 Nd\n0.109890 0.315427 0.506342 Nd\n0.234338 0.465599 0.001087 Nd\n0.617217 0.474815 0.695639 Nd\n0.991156 0.512808 0.997274 Nd\n0.499675 0.500868 0.981313 Nd\n0.752625 0.549143 0.963344 Nd\n0.889014 0.695199 0.493964 Nd\n0.890110 0.815427 0.006342 Nd\n0.927574 0.756199 0.735383 Nd\n0.589844 0.754924 0.748166 Nd\n0.245721 0.750586 0.751163 Nd\n0.382783 0.974815 0.195639 Nd\n0.765662 0.965599 0.501087 Nd\n0.500325 0.000868 0.481313 Nd\n0.662340 0.986974 0.282902 Se\n0.935994 0.078614 0.209364 Se\n0.234129 0.052126 0.717983 Se\n0.862345 0.297963 0.965892 Se\n0.548421 0.209092 0.085077 Se\n0.704240 0.203236 0.636144 Se\n0.559983 0.289503 0.413770 Se\n0.830718 0.191772 0.526719 Se\n0.728818 0.260782 0.940946 Se\n0.944412 0.423663 0.294266 Se\n0.633780 0.504485 0.192264 Se\n0.765871 0.552126 0.217983 Se\n0.227178 0.359913 0.773623 Se\n0.337660 0.486974 0.782902 Se\n0.064006 0.578614 0.709364 Se\n0.295760 0.703236 0.136144 Se\n0.137655 0.797963 0.465892 Se\n0.451579 0.709092 0.585077 Se\n0.271182 0.760782 0.440946 Se\n0.440017 0.789503 0.913770 Se\n0.169282 0.691772 0.026719 Se\n0.772822 0.859913 0.273623 Se\n0.055588 0.923663 0.794266 Se\n0.366220 0.004485 0.692264 Se\n0.501828 0.972232 0.037480 Cl\n0.749104 0.944614 0.956945 Cl\n0.003792 0.969918 0.022179 Cl\n0.776893 0.336125 0.694408 Cl\n0.318493 0.234482 0.786666 Cl\n0.071108 0.217175 0.791364 Cl\n0.563473 0.246574 0.766140 Cl\n0.739655 0.580100 0.540493 Cl\n0.498172 0.472232 0.537480 Cl\n0.996208 0.469918 0.522179 Cl\n0.250896 0.444614 0.456945 Cl\n0.928892 0.717175 0.291364 Cl\n0.681507 0.734482 0.286666 Cl\n0.436527 0.746574 0.266140 Cl\n0.223107 0.836125 0.194408 Cl\n0.260345 0.080100 0.040493 Cl\n0.480960 0.971201 0.319758 O\n0.316695 0.093351 0.289259 O\n0.750231 0.059734 0.301041 O\n0.963444 0.101223 0.325014 O\n0.385473 0.072168 0.563703 O\n0.127466 0.132523 0.377303 O\n0.633783 0.097943 0.571691 O\n0.031118 0.129642 0.145331 O\n0.628987 0.174567 0.173332 O\n0.101155 0.129630 0.578700 O\n0.460387 0.141262 0.150375 O\n0.870413 0.065923 0.570353 O\n0.370176 0.110352 0.375533 O\n0.869775 0.182459 0.160896 O\n0.766627 0.162707 0.433925 O\n0.530070 0.176390 0.382852 O\n0.180701 0.220554 0.393406 O\n0.020132 0.175704 0.532202 O\n0.034769 0.331970 0.024289 O\n0.192226 0.265745 0.114892 O\n0.516957 0.328665 0.103509 O\n0.793973 0.403989 0.115173 O\n0.872338 0.324789 0.330020 O\n0.345642 0.386429 0.115348 O\n0.478407 0.365467 0.340957 O\n0.646236 0.328708 0.335401 O\n0.037723 0.358776 0.352516 O\n0.172178 0.361052 0.143954 O\n0.975004 0.411851 0.174110 O\n0.706576 0.383997 0.099554 O\n0.870093 0.433072 0.923345 O\n0.325368 0.407833 0.209547 O\n0.099838 0.390818 0.949569 O\n0.432409 0.556188 0.137764 O\n0.588843 0.413200 0.881739 O\n0.614527 0.572168 0.063703 O\n0.365657 0.442396 0.911809 O\n0.366217 0.597943 0.071691 O\n0.519040 0.471201 0.819758 O\n0.898845 0.629630 0.078700 O\n0.683305 0.593351 0.789259 O\n0.129587 0.565923 0.070353 O\n0.249769 0.559734 0.801041 O\n0.036556 0.601223 0.825014 O\n0.872534 0.632523 0.877303 O\n0.968882 0.629642 0.645331 O\n0.371013 0.674567 0.673332 O\n0.539613 0.641262 0.650375 O\n0.629824 0.610352 0.875533 O\n0.130225 0.682459 0.660896 O\n0.233373 0.662707 0.933925 O\n0.469930 0.676390 0.882852 O\n0.819299 0.720554 0.893406 O\n0.979868 0.675704 0.032202 O\n0.965231 0.831970 0.524289 O\n0.807774 0.765745 0.614892 O\n0.483043 0.828665 0.603509 O\n0.206027 0.903989 0.615173 O\n0.127662 0.824789 0.830020 O\n0.654358 0.886429 0.615348 O\n0.129907 0.933072 0.423345 O\n0.521593 0.865467 0.840957 O\n0.900162 0.890818 0.449569 O\n0.353764 0.828708 0.835401 O\n0.962277 0.858776 0.852516 O\n0.411157 0.913200 0.381739 O\n0.827822 0.861052 0.643954 O\n0.634343 0.942396 0.411809 O\n0.024996 0.911851 0.674110 O\n0.293424 0.883997 0.599554 O\n0.674632 0.907833 0.709547 O\n0.567591 0.056188 0.637764 O\n",
"nsites": 134,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Nd-O-Se-Sr",
"density": 4.046451405366181,
"density_atomic": 0.04892408282714741,
"volume": 2738.9373955855735,
"volume_molar": 12.309154126152333,
"formula_full": "Sr2 Nd20 Se24 Cl16 O72",
"formula_reduced": "SrNd10Se12(Cl2O9)4",
"formula_anonymous": "AB8C10D12E36",
"energy": -781.4028806,
"energy_per_atom": -5.831364780597015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -769.8108806,
"band_gap": 0.25,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.4208193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.592000Z",
"spacegroup": 7
},
{
"id": "mp-722867",
"created_at": "2022-09-04T14:48:29.812470Z",
"structure_string": "Ca6 Cu10 Si18 O52\n1.0\n5.120974 5.051973 -0.135425\n-5.120974 5.051973 0.135425\n0.017651 0.000000 20.206722\nCa Cu Si O\n6 10 18 52\ndirect\n0.273804 0.273804 0.750000 Ca\n0.726196 0.726196 0.250000 Ca\n0.711020 0.762415 0.929849 Ca\n0.762415 0.711020 0.570151 Ca\n0.288980 0.237585 0.070151 Ca\n0.237585 0.288980 0.429849 Ca\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.973929 0.510478 0.839548 Cu\n0.510478 0.973929 0.660452 Cu\n0.026071 0.489522 0.160452 Cu\n0.489522 0.026071 0.339548 Cu\n0.960976 0.017691 0.828629 Cu\n0.017691 0.960976 0.671371 Cu\n0.039024 0.982309 0.171371 Cu\n0.982309 0.039024 0.328629 Cu\n0.243281 0.247770 0.911476 Si\n0.247770 0.243281 0.588524 Si\n0.756719 0.752230 0.088524 Si\n0.752230 0.756719 0.411476 Si\n0.654650 0.256099 0.906903 Si\n0.256099 0.654650 0.593097 Si\n0.345350 0.743901 0.093097 Si\n0.743901 0.345350 0.406903 Si\n0.693139 0.237233 0.195702 Si\n0.237233 0.693139 0.304298 Si\n0.306861 0.762767 0.804298 Si\n0.762767 0.306861 0.695702 Si\n0.280199 0.280199 0.250000 Si\n0.719801 0.719801 0.750000 Si\n0.750312 0.180548 0.051279 Si\n0.180548 0.750312 0.448721 Si\n0.249688 0.819452 0.948721 Si\n0.819452 0.249688 0.551279 Si\n0.442682 0.264237 0.871663 O\n0.264237 0.442682 0.628337 O\n0.557318 0.735763 0.128337 O\n0.735763 0.557318 0.371663 O\n0.082911 0.257430 0.852212 O\n0.257430 0.082911 0.647788 O\n0.917089 0.742570 0.147788 O\n0.742570 0.917089 0.352212 O\n0.152097 0.235075 0.183941 O\n0.235075 0.152097 0.316059 O\n0.847903 0.764925 0.816059 O\n0.764925 0.847903 0.683941 O\n0.229661 0.401211 0.968033 O\n0.401211 0.229661 0.531967 O\n0.770339 0.598789 0.031967 O\n0.598789 0.770339 0.468033 O\n0.805564 0.430078 0.209389 O\n0.430078 0.805564 0.290611 O\n0.194436 0.569922 0.790611 O\n0.569922 0.194436 0.709389 O\n0.763456 0.452345 0.894583 O\n0.452345 0.763456 0.605417 O\n0.236544 0.547655 0.105417 O\n0.547655 0.236544 0.394583 O\n0.806142 0.049310 0.215500 O\n0.049310 0.806142 0.284500 O\n0.193858 0.950690 0.784500 O\n0.950690 0.193858 0.715500 O\n0.611809 0.234601 0.988165 O\n0.234601 0.611809 0.511835 O\n0.388191 0.765399 0.011835 O\n0.765399 0.388191 0.488165 O\n0.619606 0.227646 0.115969 O\n0.227646 0.619606 0.384031 O\n0.380394 0.772354 0.884031 O\n0.772354 0.380394 0.615969 O\n0.501122 0.244449 0.238116 O\n0.244449 0.501122 0.261884 O\n0.498878 0.755551 0.761884 O\n0.755551 0.498878 0.738116 O\n0.956312 0.270871 0.054201 O\n0.270871 0.956312 0.445799 O\n0.043688 0.729129 0.945799 O\n0.729129 0.043688 0.554201 O\n0.233765 0.047371 0.952133 O\n0.047371 0.233765 0.547867 O\n0.766235 0.952629 0.047867 O\n0.952629 0.766235 0.452133 O\n0.066391 0.753317 0.614968 O\n0.753317 0.066391 0.885032 O\n0.933609 0.246683 0.385032 O\n0.246683 0.933609 0.114968 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Si",
"O"
],
"chemical_system": "Ca-Cu-O-Si",
"density": 3.5153335675115502,
"density_atomic": 0.08225247314393347,
"volume": 1045.5612665835438,
"volume_molar": 7.3215315355464945,
"formula_full": "Ca6 Cu10 Si18 O52",
"formula_reduced": "Ca3Cu5Si9O26",
"formula_anonymous": "A3B5C9D26",
"energy": -643.8202571200001,
"energy_per_atom": -7.486282059534885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -608.09625712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9996466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:56.609000Z",
"spacegroup": 15
},
{
"id": "mp-18713",
"created_at": "2022-09-04T14:48:31.334565Z",
"structure_string": "Ba4 Li2 Cu6 O12\n1.0\n0.000000 5.782446 7.118254\n4.167660 0.000000 7.118254\n4.167660 5.782446 0.000000\nBa Li Cu O\n4 2 6 12\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.230220 0.769780 0.230220 Ba\n0.769780 0.230220 0.769780 Ba\n0.665787 0.665787 0.334213 Li\n0.334213 0.334213 0.665787 Li\n0.995863 0.310067 0.004137 Cu\n0.689933 0.004137 0.310067 Cu\n0.004137 0.689933 0.995863 Cu\n0.310067 0.995863 0.689933 Cu\n0.679101 0.320899 0.320899 Cu\n0.320899 0.679101 0.679101 Cu\n0.897242 0.295245 0.322672 O\n0.484841 0.322672 0.295245 O\n0.677328 0.515159 0.102758 O\n0.704755 0.102758 0.515159 O\n0.102758 0.704755 0.677328 O\n0.515159 0.677328 0.704755 O\n0.921621 0.693717 0.306283 O\n0.078379 0.306283 0.693717 O\n0.322672 0.484841 0.897242 O\n0.295245 0.897242 0.484841 O\n0.693717 0.921621 0.078379 O\n0.306283 0.078379 0.921621 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Li-O",
"density": 5.50041489350174,
"density_atomic": 0.06995260591271399,
"volume": 343.08943443718033,
"volume_molar": 8.608886947706214,
"formula_full": "Ba4 Li2 Cu6 O12",
"formula_reduced": "Ba2Li(CuO2)3",
"formula_anonymous": "AB2C3D6",
"energy": -139.24791846,
"energy_per_atom": -5.8019966025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.00391846,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002612,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:56.610000Z",
"spacegroup": 69
},
{
"id": "mp-1520689",
"created_at": "2022-09-04T14:48:16.240854Z",
"structure_string": "Ba1 Sr1 Ti4 O12\n1.0\n5.575787 0.000000 -0.000000\n0.000000 5.575787 0.000000\n0.000000 0.000000 7.879649\nBa Sr Ti O\n1 1 4 12\ndirect\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.748006 Ti\n-0.000000 0.500000 0.251994 Ti\n0.500000 -0.000000 0.748006 Ti\n0.500000 0.000000 0.251994 Ti\n0.247252 0.247252 0.745219 O\n0.247252 0.247252 0.254781 O\n0.752748 0.752748 0.745219 O\n0.752748 0.752748 0.254781 O\n0.752748 0.247252 0.745219 O\n0.752748 0.247252 0.254781 O\n0.247252 0.752748 0.745219 O\n0.247252 0.752748 0.254781 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Ti",
"O"
],
"chemical_system": "Ba-O-Sr-Ti",
"density": 4.124056898780956,
"density_atomic": 0.07347731583901981,
"volume": 244.97356489499276,
"volume_molar": 8.195918279314672,
"formula_full": "Ba1 Sr1 Ti4 O12",
"formula_reduced": "BaSrTi4O12",
"formula_anonymous": "ABC4D12",
"energy": -148.01656803,
"energy_per_atom": -8.223142668333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.77256803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.618000Z",
"spacegroup": 123
},
{
"id": "mp-1217371",
"created_at": "2022-09-04T14:48:30.957094Z",
"structure_string": "Te3 Mo2 Se1\n1.0\n1.749751 -3.030657 0.000000\n1.749751 3.030657 0.000000\n0.000000 0.000000 15.095058\nTe Mo Se\n3 2 1\ndirect\n0.333333 0.666667 0.872749 Te\n0.333333 0.666667 0.629771 Te\n0.666667 0.333333 0.366065 Te\n0.666667 0.333333 0.751162 Mo\n0.333333 0.666667 0.243311 Mo\n0.666667 0.333333 0.136943 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Te",
"Mo",
"Se"
],
"chemical_system": "Mo-Se-Te",
"density": 6.779690987920371,
"density_atomic": 0.03747774320972031,
"volume": 160.09501870016086,
"volume_molar": 16.068578959786684,
"formula_full": "Te3 Mo2 Se1",
"formula_reduced": "Te3Mo2Se",
"formula_anonymous": "AB2C3",
"energy": -38.49797602,
"energy_per_atom": -6.416329336666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.75997602,
"band_gap": 0.8305000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002026,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.648000Z",
"spacegroup": 156
},
{
"id": "mp-1047051",
"created_at": "2022-09-04T14:48:31.335177Z",
"structure_string": "Ti6 Zn2 P8 O28\n1.0\n7.891310 0.000000 0.000000\n0.000000 7.628516 0.000000\n0.000000 3.670323 9.067229\nTi Zn P O\n6 2 8 28\ndirect\n0.135395 0.815735 0.527153 Ti\n0.635395 0.184265 0.972847 Ti\n0.864605 0.184265 0.472847 Ti\n0.364605 0.815735 0.027153 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.950694 0.393480 0.698827 P\n0.450694 0.606520 0.801173 P\n0.049306 0.606520 0.301173 P\n0.549306 0.393480 0.198827 P\n0.205890 0.116697 0.690962 P\n0.705890 0.883303 0.809038 P\n0.794110 0.883303 0.309038 P\n0.294110 0.116697 0.190962 P\n0.377143 0.136324 0.616377 O\n0.877143 0.863676 0.883623 O\n0.622857 0.863676 0.383623 O\n0.122857 0.136324 0.116377 O\n0.391836 0.732968 0.641224 O\n0.891836 0.267032 0.858776 O\n0.608164 0.267032 0.358776 O\n0.108164 0.732968 0.141224 O\n0.835542 0.352233 0.589361 O\n0.335542 0.647767 0.910639 O\n0.164458 0.647767 0.410639 O\n0.664458 0.352233 0.089361 O\n0.140028 0.319466 0.677736 O\n0.640028 0.680534 0.822264 O\n0.859972 0.680534 0.322264 O\n0.359972 0.319466 0.177736 O\n0.521154 0.600623 0.170892 O\n0.021154 0.399377 0.329108 O\n0.478846 0.399377 0.829108 O\n0.978846 0.600623 0.670892 O\n0.790426 0.992431 0.139761 O\n0.290426 0.007569 0.360239 O\n0.209574 0.007569 0.860239 O\n0.709574 0.992431 0.639761 O\n0.422823 0.032956 0.111350 O\n0.922823 0.967044 0.388650 O\n0.577177 0.967044 0.888650 O\n0.077177 0.032956 0.611350 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Ti-Zn",
"density": 3.3883631253648256,
"density_atomic": 0.08061000095440086,
"volume": 545.8379788990418,
"volume_molar": 7.470711684281681,
"formula_full": "Ti6 Zn2 P8 O28",
"formula_reduced": "Ti3Zn(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -345.71426476,
"energy_per_atom": -7.857142380909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.47826476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.702000Z",
"spacegroup": 14
}
]
}