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=nsites&page=10128",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10126",
"results": [
{
"id": "mp-555394",
"created_at": "2022-09-04T14:40:10.889310Z",
"structure_string": "Si16 O32\n1.0\n-8.837414 8.860732 8.911577\n8.837414 -8.860732 8.911577\n8.837414 8.860732 -8.911577\nSi O\n16 32\ndirect\n0.772631 0.305223 0.467407 Si\n0.547976 0.000709 0.707022 Si\n0.706313 0.999291 0.547267 Si\n0.547976 0.840954 0.547267 Si\n0.959234 0.499392 0.300224 Si\n0.706313 0.159046 0.707022 Si\n0.791082 0.304879 0.095960 Si\n0.959234 0.659010 0.459842 Si\n0.162184 0.694777 0.467407 Si\n0.714277 0.196686 0.910963 Si\n0.791082 0.695121 0.486203 Si\n0.800832 0.340990 0.300224 Si\n0.714277 0.803314 0.517590 Si\n0.345354 0.804412 0.540942 Si\n0.736529 0.195588 0.540942 Si\n0.800832 0.500608 0.459842 Si\n0.608257 0.771561 0.531120 O\n0.897875 0.423846 0.170338 O\n0.418831 0.772357 0.493898 O\n0.807389 0.788338 0.595727 O\n0.721541 0.075067 0.493898 O\n0.759559 0.922864 0.531120 O\n0.897875 0.727537 0.474029 O\n0.746492 0.272463 0.170338 O\n0.593234 0.917822 0.675411 O\n0.608257 0.077136 0.836696 O\n0.757589 0.082178 0.675411 O\n0.697810 0.709978 0.407788 O\n0.807389 0.211662 0.019051 O\n0.661516 0.213223 0.448292 O\n0.721541 0.227643 0.646474 O\n0.418831 0.924933 0.646474 O\n0.235069 0.786777 0.448292 O\n0.786885 0.272864 0.361412 O\n0.578883 0.917178 0.496061 O\n0.697810 0.290022 0.987832 O\n0.746492 0.576154 0.474029 O\n0.914306 0.582448 0.331858 O\n0.088548 0.574528 0.361412 O\n0.088548 0.727136 0.514021 O\n0.786885 0.425472 0.514021 O\n0.847813 0.287665 0.560148 O\n0.928159 0.582990 0.511149 O\n0.749409 0.417552 0.331858 O\n0.759559 0.228439 0.836696 O\n0.578883 0.082822 0.661705 O\n0.928159 0.417010 0.345169 O\n0.272483 0.712335 0.560148 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 0.5719008328503913,
"density_atomic": 0.017196175959659103,
"volume": 2791.3182624209176,
"volume_molar": 35.02023225470288,
"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -172.36618354,
"energy_per_atom": -3.5909621570833337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.38218354,
"band_gap": 4.0687,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.343000Z",
"spacegroup": 74
},
{
"id": "mp-770967",
"created_at": "2022-09-04T14:40:09.071052Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n2.451682 -6.826515 -0.001534\n0.000719 -0.001663 -8.547387\n10.211003 -0.022802 -0.000859\nLi Mn P O\n8 4 8 28\ndirect\n0.350124 0.147997 0.092669 Li\n0.350125 0.148000 0.592687 Li\n0.649885 0.648005 0.407294 Li\n0.649770 0.648064 0.907203 Li\n0.089085 0.321692 0.323909 Li\n0.089122 0.321763 0.823747 Li\n0.910900 0.821584 0.176163 Li\n0.910686 0.821755 0.676223 Li\n0.277279 0.508186 0.594280 Mn\n0.723151 0.008362 0.905920 Mn\n0.277342 0.508087 0.094323 Mn\n0.722790 0.008093 0.405701 Mn\n0.479004 0.813954 0.194247 P\n0.479028 0.813982 0.694184 P\n0.520996 0.313977 0.305777 P\n0.520966 0.314004 0.805787 P\n0.917688 0.205452 0.109542 P\n0.917615 0.205467 0.609489 P\n0.082258 0.705424 0.390580 P\n0.082412 0.705551 0.890556 P\n0.095987 0.686764 0.036398 O\n0.095845 0.686703 0.536400 O\n0.903999 0.186783 0.463657 O\n0.903851 0.186967 0.963787 O\n0.105568 0.291829 0.106494 O\n0.105448 0.291884 0.606416 O\n0.894518 0.791978 0.393526 O\n0.894543 0.792003 0.893531 O\n0.502854 0.963547 0.107414 O\n0.502879 0.963581 0.607367 O\n0.497049 0.463548 0.392632 O\n0.496984 0.463572 0.892670 O\n0.496513 0.666871 0.105496 O\n0.496473 0.666890 0.605468 O\n0.503627 0.166849 0.394424 O\n0.503700 0.166878 0.894452 O\n0.383103 0.308651 0.220386 O\n0.382926 0.308580 0.720604 O\n0.617040 0.808589 0.279443 O\n0.617092 0.808565 0.779398 O\n0.100552 0.550627 0.312135 O\n0.100909 0.550701 0.812198 O\n0.899150 0.050275 0.187535 O\n0.899249 0.050661 0.687937 O\n0.255340 0.823350 0.302969 O\n0.255443 0.823514 0.802936 O\n0.744639 0.323618 0.197028 O\n0.744498 0.323510 0.697022 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.70856887595621,
"density_atomic": 0.08062855496852232,
"volume": 595.3225878690171,
"volume_molar": 7.46899254532227,
"formula_full": "Li8 Mn4 P8 O28",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -361.69067617,
"energy_per_atom": -7.535222420208334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.78267617,
"band_gap": 3.7513,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.693000Z",
"spacegroup": 4
},
{
"id": "mp-1019549",
"created_at": "2022-09-04T14:40:15.433555Z",
"structure_string": "Ba4 Mg8 Si8 O28\n1.0\n6.427394 3.675538 0.000000\n-6.427394 3.675538 0.000000\n0.000000 0.055878 13.908662\nBa Mg Si O\n4 8 8 28\ndirect\n0.814890 0.782084 0.120635 Ba\n0.217916 0.185110 0.379365 Ba\n0.185110 0.217916 0.879365 Ba\n0.782084 0.814890 0.620635 Ba\n0.768892 0.231108 0.250000 Mg\n0.231108 0.768892 0.750000 Mg\n0.229232 0.770768 0.250000 Mg\n0.770768 0.229232 0.750000 Mg\n0.197233 0.727370 0.508781 Mg\n0.272630 0.802767 0.991219 Mg\n0.802767 0.272630 0.491219 Mg\n0.727370 0.197233 0.008781 Mg\n0.588504 0.840917 0.366342 Si\n0.159083 0.411496 0.133658 Si\n0.411496 0.159083 0.633658 Si\n0.840917 0.588504 0.866342 Si\n0.782904 0.572799 0.378856 Si\n0.427201 0.217096 0.121144 Si\n0.217096 0.427201 0.621144 Si\n0.572799 0.782904 0.878856 Si\n0.350929 0.798441 0.385470 O\n0.201559 0.649071 0.114530 O\n0.649071 0.201559 0.614530 O\n0.798441 0.350929 0.885470 O\n0.945536 0.713298 0.294727 O\n0.286702 0.054464 0.205273 O\n0.054464 0.286702 0.705273 O\n0.713298 0.945536 0.794727 O\n0.890293 0.611676 0.485461 O\n0.388324 0.109707 0.014539 O\n0.109707 0.388324 0.514539 O\n0.611676 0.890293 0.985461 O\n0.677199 0.317166 0.365764 O\n0.682834 0.322801 0.134236 O\n0.322801 0.682834 0.634236 O\n0.317166 0.677199 0.865764 O\n0.576575 0.608441 0.378687 O\n0.391559 0.423425 0.121313 O\n0.423425 0.391559 0.621313 O\n0.608441 0.576575 0.878687 O\n0.639757 0.921557 0.254195 O\n0.078443 0.360243 0.245805 O\n0.360243 0.078443 0.745805 O\n0.921557 0.639757 0.754195 O\n0.767232 0.998793 0.442134 O\n0.001207 0.232768 0.057866 O\n0.232768 0.001207 0.557866 O\n0.998793 0.767232 0.942134 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Si",
"O"
],
"chemical_system": "Ba-Mg-O-Si",
"density": 3.579055945311864,
"density_atomic": 0.07304156136601088,
"volume": 657.1601031291248,
"volume_molar": 8.244813839374386,
"formula_full": "Ba4 Mg8 Si8 O28",
"formula_reduced": "BaMg2Si2O7",
"formula_anonymous": "AB2C2D7",
"energy": -360.81062741,
"energy_per_atom": -7.516888071041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.57462741,
"band_gap": 5.4699,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038506,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.108000Z",
"spacegroup": 15
},
{
"id": "mp-1196303",
"created_at": "2022-09-04T14:40:10.737094Z",
"structure_string": "Cr8 Fe4 N4 O32\n1.0\n15.896916 0.000000 0.000000\n0.000000 5.623407 0.000000\n0.000000 0.103386 8.572016\nCr Fe N O\n8 4 4 32\ndirect\n0.364181 0.000604 0.287890 Cr\n0.864181 0.999396 0.712110 Cr\n0.132644 0.497079 0.208500 Cr\n0.632644 0.502921 0.791500 Cr\n0.168626 0.986795 0.610680 Cr\n0.668626 0.013205 0.389320 Cr\n0.328408 0.514505 0.886639 Cr\n0.828408 0.485495 0.113361 Cr\n0.196640 0.009292 0.008978 Fe\n0.696640 0.990708 0.991022 Fe\n0.300886 0.490426 0.487931 Fe\n0.800886 0.509574 0.512069 Fe\n0.956701 0.988542 0.247184 N\n0.456701 0.011458 0.752816 N\n0.046834 0.486121 0.747965 N\n0.546834 0.513879 0.252035 N\n0.086772 0.008593 0.501274 O\n0.586772 0.991407 0.498726 O\n0.410153 0.491509 0.996123 O\n0.910153 0.508491 0.003877 O\n0.436604 0.986085 0.157952 O\n0.936604 0.013915 0.842048 O\n0.059442 0.514939 0.336649 O\n0.559442 0.485061 0.663351 O\n0.270121 0.006474 0.202215 O\n0.770121 0.993526 0.797785 O\n0.226228 0.490591 0.296334 O\n0.726228 0.509409 0.703666 O\n0.140100 0.996914 0.800151 O\n0.640100 0.003086 0.199849 O\n0.356978 0.501580 0.697240 O\n0.856978 0.498420 0.302760 O\n0.127985 0.738818 0.088746 O\n0.627985 0.261182 0.911254 O\n0.119296 0.245848 0.103295 O\n0.619296 0.754152 0.896705 O\n0.377381 0.250714 0.394437 O\n0.877381 0.749286 0.605563 O\n0.370275 0.757402 0.406395 O\n0.870275 0.242598 0.593605 O\n0.233706 0.212209 0.567928 O\n0.733706 0.787791 0.432072 O\n0.217932 0.728170 0.572102 O\n0.717932 0.271830 0.427898 O\n0.280290 0.775502 0.923625 O\n0.780290 0.224498 0.076375 O\n0.262418 0.291422 0.930341 O\n0.762418 0.708578 0.069659 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"N",
"O"
],
"chemical_system": "Cr-Fe-N-O",
"density": 2.6163100922024154,
"density_atomic": 0.06263915173016242,
"volume": 766.2939020434839,
"volume_molar": 9.614020295073981,
"formula_full": "Cr8 Fe4 N4 O32",
"formula_reduced": "Cr2FeNO8",
"formula_anonymous": "ABC2D8",
"energy": -345.81891245,
"energy_per_atom": -7.204560676041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.81891245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.8683324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.884000Z",
"spacegroup": 4
},
{
"id": "mp-23634",
"created_at": "2022-09-04T14:40:15.122591Z",
"structure_string": "K8 Sb8 Cl8 F24\n1.0\n8.032679 0.000000 0.000000\n0.000000 8.258637 0.000000\n0.000000 0.000000 15.099326\nK Sb Cl F\n8 8 8 24\ndirect\n0.681587 0.195691 0.057429 K\n0.181587 0.304309 0.942571 K\n0.318413 0.695691 0.442571 K\n0.818413 0.804309 0.557429 K\n0.181587 0.195691 0.442571 K\n0.818413 0.695691 0.057429 K\n0.681587 0.304309 0.557429 K\n0.318413 0.804309 0.942571 K\n0.629997 0.004730 0.324535 Sb\n0.129997 0.495270 0.675465 Sb\n0.370003 0.504730 0.175465 Sb\n0.870003 0.995270 0.824535 Sb\n0.370003 0.995270 0.675465 Sb\n0.870003 0.504730 0.324535 Sb\n0.629997 0.495270 0.824535 Sb\n0.129997 0.004730 0.175465 Sb\n0.018394 0.376979 0.150592 Cl\n0.018394 0.123021 0.650592 Cl\n0.481606 0.876979 0.150592 Cl\n0.981606 0.623021 0.849408 Cl\n0.481606 0.623021 0.650592 Cl\n0.981606 0.876979 0.349408 Cl\n0.518394 0.123021 0.849408 Cl\n0.518394 0.376979 0.349408 Cl\n0.892570 0.271109 0.354214 F\n0.392570 0.228891 0.645786 F\n0.107430 0.771109 0.145786 F\n0.607430 0.728891 0.854214 F\n0.107430 0.728891 0.645786 F\n0.607430 0.771109 0.354214 F\n0.892570 0.228891 0.854214 F\n0.392570 0.271109 0.145786 F\n0.614768 0.504979 0.151035 F\n0.114768 0.995021 0.848965 F\n0.385232 0.004979 0.348965 F\n0.885232 0.495021 0.651035 F\n0.385232 0.495021 0.848965 F\n0.885232 0.004979 0.151035 F\n0.614768 0.995021 0.651035 F\n0.164383 0.038681 0.046115 F\n0.664383 0.038681 0.453885 F\n0.164383 0.461319 0.546115 F\n0.335617 0.538681 0.046115 F\n0.835617 0.961319 0.953885 F\n0.335617 0.961319 0.546115 F\n0.835617 0.538681 0.453885 F\n0.664383 0.461319 0.953885 F\n0.114768 0.504979 0.348965 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Sb",
"Cl",
"F"
],
"chemical_system": "Cl-F-K-Sb",
"density": 3.359379623261335,
"density_atomic": 0.04791978776185421,
"volume": 1001.6738855051783,
"volume_molar": 12.567127362767309,
"formula_full": "K8 Sb8 Cl8 F24",
"formula_reduced": "KSbClF3",
"formula_anonymous": "ABCD3",
"energy": -226.28699216,
"energy_per_atom": -4.714312336666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.28699216,
"band_gap": 4.367900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.686000Z",
"spacegroup": 61
},
{
"id": "mp-1200369",
"created_at": "2022-09-04T14:40:15.904789Z",
"structure_string": "Zn4 S4 O40\n1.0\n4.195911 3.188385 -0.505768\n4.195911 -3.188385 -0.505768\n-1.015296 0.000000 -24.205823\nZn S O\n4 4 40\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.075795 0.924205 0.250000 Zn\n0.924205 0.075795 0.750000 Zn\n0.382664 0.324170 0.385617 S\n0.675830 0.617336 0.114383 S\n0.617336 0.675830 0.614383 S\n0.324170 0.382664 0.885617 S\n0.094506 0.374153 0.378269 O\n0.625847 0.905494 0.121731 O\n0.905494 0.625847 0.621731 O\n0.374153 0.094506 0.878269 O\n0.507920 0.431638 0.337733 O\n0.568362 0.492080 0.162267 O\n0.492080 0.568362 0.662267 O\n0.431638 0.507920 0.837733 O\n0.415801 0.449954 0.438920 O\n0.550046 0.584199 0.061080 O\n0.584199 0.550046 0.561080 O\n0.449954 0.415801 0.938920 O\n0.510816 0.035911 0.394030 O\n0.964089 0.489184 0.105970 O\n0.489184 0.964089 0.605970 O\n0.035911 0.510816 0.894030 O\n0.870328 0.399417 0.462292 O\n0.600583 0.129672 0.037708 O\n0.129672 0.600583 0.537708 O\n0.399417 0.870328 0.962292 O\n0.152614 0.873103 0.427316 O\n0.126897 0.847386 0.072684 O\n0.847386 0.126897 0.572684 O\n0.873103 0.152614 0.927316 O\n0.739332 0.799084 0.483464 O\n0.200916 0.260668 0.016536 O\n0.260668 0.200916 0.516536 O\n0.799084 0.739332 0.983464 O\n0.676719 0.028457 0.225867 O\n0.971543 0.323281 0.274133 O\n0.323281 0.971543 0.774133 O\n0.028457 0.676719 0.725867 O\n0.085547 0.575167 0.216832 O\n0.424833 0.914453 0.283168 O\n0.914453 0.424833 0.783168 O\n0.575167 0.085547 0.716832 O\n0.869438 0.745837 0.301306 O\n0.254163 0.130562 0.198694 O\n0.130562 0.254163 0.698694 O\n0.745837 0.869438 0.801306 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Zn",
"S",
"O"
],
"chemical_system": "O-S-Zn",
"density": 2.6272128509351806,
"density_atomic": 0.0737401724499205,
"volume": 650.9341978091855,
"volume_molar": 8.166702843134582,
"formula_full": "Zn4 S4 O40",
"formula_reduced": "ZnSO10",
"formula_anonymous": "ABC10",
"energy": -221.9834313,
"energy_per_atom": -4.62465481875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.5034313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0089162,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.719000Z",
"spacegroup": 15
},
{
"id": "mp-1200095",
"created_at": "2022-09-04T14:40:10.436491Z",
"structure_string": "Sr4 Np4 P8 O32\n1.0\n4.520567 -5.314710 0.000000\n4.520567 5.314710 0.000000\n0.000000 0.000000 13.390688\nSr Np P O\n4 4 8 32\ndirect\n0.268946 0.768946 0.750000 Sr\n0.231054 0.731054 0.250000 Sr\n0.731054 0.231054 0.250000 Sr\n0.768946 0.268946 0.750000 Sr\n0.228189 0.228189 0.591202 Np\n0.771811 0.771811 0.408798 Np\n0.271811 0.271811 0.091202 Np\n0.728189 0.728189 0.908798 Np\n0.320177 0.320177 0.817197 P\n0.679823 0.679823 0.182803 P\n0.179823 0.179823 0.317197 P\n0.820177 0.820177 0.682803 P\n0.227166 0.772834 0.000000 P\n0.727166 0.272834 0.500000 P\n0.772834 0.227166 0.000000 P\n0.272834 0.727166 0.500000 P\n0.378891 0.146999 0.757590 O\n0.853001 0.621109 0.242410 O\n0.353001 0.121109 0.257590 O\n0.878891 0.646999 0.742410 O\n0.621109 0.853001 0.242410 O\n0.146999 0.378891 0.757590 O\n0.646999 0.878891 0.742410 O\n0.121109 0.353001 0.257590 O\n0.266056 0.266056 0.926536 O\n0.733944 0.733944 0.073464 O\n0.233944 0.233944 0.426536 O\n0.766056 0.766056 0.573464 O\n0.491752 0.491752 0.812340 O\n0.508248 0.508248 0.187660 O\n0.008248 0.008248 0.312340 O\n0.991752 0.991752 0.687660 O\n0.226201 0.939788 0.076904 O\n0.060212 0.773799 0.923096 O\n0.560212 0.273799 0.576904 O\n0.726201 0.439788 0.423096 O\n0.773799 0.060212 0.923096 O\n0.939788 0.226201 0.076904 O\n0.439788 0.726201 0.423096 O\n0.273799 0.560212 0.576904 O\n0.414072 0.793925 0.935669 O\n0.206075 0.585928 0.064331 O\n0.706075 0.085928 0.435669 O\n0.914072 0.293925 0.564331 O\n0.585928 0.206075 0.064331 O\n0.793925 0.414072 0.935669 O\n0.293925 0.914072 0.564331 O\n0.085928 0.706075 0.435669 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Np",
"P",
"O"
],
"chemical_system": "Np-O-P-Sr",
"density": 5.311803996770996,
"density_atomic": 0.07459949167046165,
"volume": 643.436019806098,
"volume_molar": 8.07262975276348,
"formula_full": "Sr4 Np4 P8 O32",
"formula_reduced": "SrNp(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -413.76198815,
"energy_per_atom": -8.620041419791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.77798815,
"band_gap": 0.0314999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9984562,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.284000Z",
"spacegroup": 64
},
{
"id": "mp-1983135",
"created_at": "2022-09-04T14:40:15.868979Z",
"structure_string": "Co4 Sb4 P8 O32\n1.0\n0.004423 6.067068 0.001299\n0.113483 0.001631 10.198648\n10.085383 0.005325 -4.975026\nCo Sb P O\n4 4 8 32\ndirect\n0.749962 0.839887 0.239879 Co\n0.252520 0.167263 0.762852 Co\n0.750405 0.318311 0.206052 Co\n0.250081 0.698322 0.802077 Co\n0.249730 0.610648 0.272574 Sb\n0.250442 0.120675 0.282907 Sb\n0.749924 0.387037 0.724411 Sb\n0.746955 0.882107 0.718244 Sb\n0.250319 0.251646 0.086603 P\n0.249464 0.739541 0.096098 P\n0.750310 0.742908 0.912219 P\n0.751113 0.262973 0.904304 P\n0.749944 0.643134 0.399950 P\n0.750121 0.146805 0.405188 P\n0.250099 0.356736 0.599344 P\n0.249048 0.853171 0.596482 P\n0.752455 0.365317 0.048748 O\n0.754532 0.828023 0.059837 O\n0.248046 0.640370 0.950223 O\n0.248389 0.165643 0.938610 O\n0.251064 0.419290 0.117239 O\n0.250869 0.899334 0.125359 O\n0.750769 0.576330 0.881260 O\n0.749647 0.103520 0.876876 O\n0.749791 0.273229 0.369125 O\n0.748423 0.784363 0.387375 O\n0.257263 0.729124 0.636225 O\n0.250092 0.212682 0.608249 O\n0.251062 0.341184 0.458664 O\n0.245533 0.792739 0.440076 O\n0.753027 0.662113 0.541485 O\n0.749370 0.201630 0.560840 O\n0.049871 0.217354 0.155860 O\n0.055261 0.700926 0.175479 O\n0.451552 0.216427 0.154423 O\n0.444295 0.700302 0.174691 O\n0.549062 0.779243 0.845325 O\n0.555783 0.299984 0.824915 O\n0.947906 0.778196 0.840874 O\n0.945217 0.298495 0.823021 O\n0.955811 0.541254 0.322447 O\n0.950117 0.040030 0.349200 O\n0.542432 0.542042 0.324534 O\n0.551158 0.039487 0.348792 O\n0.040617 0.454993 0.674563 O\n0.046054 0.957051 0.652817 O\n0.458270 0.455462 0.675772 O\n0.445822 0.962695 0.647910 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Co",
"Sb",
"P",
"O"
],
"chemical_system": "Co-O-P-Sb",
"density": 3.9234274491656866,
"density_atomic": 0.0764980332152491,
"volume": 627.467112323506,
"volume_molar": 7.8722818180893395,
"formula_full": "Co4 Sb4 P8 O32",
"formula_reduced": "CoSb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -351.41702072,
"energy_per_atom": -7.321187931666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.88102072,
"band_gap": 0.0266999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9744259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.933000Z",
"spacegroup": 1
},
{
"id": "mp-1229304",
"created_at": "2022-09-04T14:41:11.828835Z",
"structure_string": "Cu14 H18 S8 N8\n1.0\n6.719389 0.000139 -1.244685\n-0.000199 8.192140 -0.000386\n-0.094369 -0.001213 10.493065\nCu H S N\n14 18 8 8\ndirect\n0.084705 0.398734 0.631137 Cu\n0.915216 0.898746 0.368838 Cu\n0.560204 0.615899 0.641282 Cu\n0.439613 0.115789 0.358699 Cu\n0.570723 0.138780 0.644040 Cu\n0.429263 0.638723 0.355841 Cu\n0.784584 0.547267 0.472530 Cu\n0.215198 0.047459 0.527518 Cu\n0.950175 0.896167 0.626582 Cu\n0.049798 0.396221 0.373438 Cu\n0.799480 0.218507 0.480414 Cu\n0.200569 0.718683 0.519469 Cu\n0.425193 0.376420 0.495599 Cu\n0.574777 0.876408 0.504354 Cu\n0.663510 0.877511 0.028440 H\n0.336704 0.377529 0.971632 H\n0.793154 0.292662 0.988790 H\n0.206831 0.792593 0.011243 H\n0.794855 0.644202 0.973886 H\n0.204992 0.144160 0.026029 H\n0.706149 0.974658 0.897366 H\n0.293874 0.474690 0.102671 H\n0.769437 0.413020 0.853677 H\n0.230534 0.912978 0.146376 H\n0.764861 0.112891 0.149726 H\n0.235175 0.612800 0.850306 H\n0.836780 0.542693 0.111922 H\n0.163693 0.042401 0.888090 H\n0.553098 0.124337 0.043117 H\n0.446866 0.624458 0.956974 H\n0.996229 0.418767 0.962332 H\n0.003795 0.918794 0.037661 H\n0.913122 0.151345 0.690933 S\n0.086868 0.651328 0.309008 S\n0.597973 0.376585 0.330117 S\n0.401964 0.876757 0.669829 S\n0.415834 0.377622 0.708413 S\n0.584110 0.877533 0.291536 S\n0.903845 0.635128 0.673606 S\n0.096020 0.135136 0.326385 S\n0.836750 0.407452 0.951076 N\n0.163275 0.907413 0.048961 N\n0.751123 0.965140 0.996621 N\n0.248963 0.465107 0.003410 N\n0.756160 0.540026 0.017560 N\n0.243997 0.039937 0.982530 N\n0.706196 0.120064 0.051606 N\n0.293769 0.620041 0.948432 N\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cu",
"H",
"S",
"N"
],
"chemical_system": "Cu-H-N-S",
"density": 3.6755053284222394,
"density_atomic": 0.08324072120765855,
"volume": 576.6408472153382,
"volume_molar": 7.2346090622842105,
"formula_full": "Cu14 H18 S8 N8",
"formula_reduced": "Cu7H9(SN)4",
"formula_anonymous": "A4B4C7D9",
"energy": -232.12357784,
"energy_per_atom": -4.835907871666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.21157784,
"band_gap": 0.7182,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.538000Z",
"spacegroup": 4
},
{
"id": "mp-541350",
"created_at": "2022-09-04T14:39:35.207605Z",
"structure_string": "K4 Mo4 P8 O32\n1.0\n11.970917 0.000000 0.000000\n0.000000 5.183550 0.000000\n0.000000 4.937049 11.709229\nK Mo P O\n4 4 8 32\ndirect\n0.369202 0.326731 0.947328 K\n0.869202 0.673269 0.552672 K\n0.630798 0.673269 0.052672 K\n0.130798 0.326731 0.447328 K\n0.120021 0.095306 0.164600 Mo\n0.620021 0.904694 0.335400 Mo\n0.879979 0.904694 0.835400 Mo\n0.379979 0.095306 0.664600 Mo\n0.193051 0.616624 0.647835 P\n0.693051 0.383376 0.852165 P\n0.806949 0.383376 0.352165 P\n0.306949 0.616624 0.147835 P\n0.062969 0.389487 0.863806 P\n0.562969 0.610513 0.636194 P\n0.937031 0.610513 0.136194 P\n0.437031 0.389487 0.363806 P\n0.105191 0.209567 0.982081 O\n0.605191 0.790433 0.517919 O\n0.894809 0.790433 0.017919 O\n0.394809 0.209567 0.482081 O\n0.026442 0.747709 0.183282 O\n0.526442 0.252291 0.316718 O\n0.973558 0.252291 0.816718 O\n0.473558 0.747709 0.683282 O\n0.262493 0.903825 0.140754 O\n0.762493 0.096175 0.359246 O\n0.737507 0.096175 0.859246 O\n0.237507 0.903825 0.640754 O\n0.173353 0.435369 0.784698 O\n0.673353 0.564631 0.715302 O\n0.826647 0.564631 0.215302 O\n0.326647 0.435369 0.284698 O\n0.973855 0.316330 0.148052 O\n0.473855 0.683670 0.351948 O\n0.026145 0.683670 0.851948 O\n0.526145 0.316330 0.648052 O\n0.087773 0.646179 0.581055 O\n0.587773 0.353821 0.918945 O\n0.912227 0.353821 0.418945 O\n0.412227 0.646179 0.081055 O\n0.135373 0.006012 0.308851 O\n0.635373 0.993988 0.191149 O\n0.864627 0.993988 0.691149 O\n0.364627 0.006012 0.808851 O\n0.213692 0.454956 0.116004 O\n0.713692 0.545044 0.383996 O\n0.786308 0.545044 0.883996 O\n0.286308 0.454956 0.616004 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Mo",
"P",
"O"
],
"chemical_system": "K-Mo-O-P",
"density": 2.9708729547647525,
"density_atomic": 0.06606299001576119,
"volume": 726.579284233854,
"volume_molar": 9.115755672825662,
"formula_full": "K4 Mo4 P8 O32",
"formula_reduced": "KMo(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -370.55562717,
"energy_per_atom": -7.719908899375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.76362717,
"band_gap": 2.4386,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9986359,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.176000Z",
"spacegroup": 14
},
{
"id": "mp-562909",
"created_at": "2022-09-04T14:39:31.904093Z",
"structure_string": "Sr12 Mn6 Co3 O27\n1.0\n4.848525 -8.397892 0.000000\n4.848525 8.397892 0.000000\n0.000000 0.000000 7.887334\nSr Mn Co O\n12 6 3 27\ndirect\n0.333451 0.309550 0.750201 Sr\n0.666549 0.976099 0.249799 Sr\n0.000000 0.357512 0.500000 Sr\n0.642488 0.642488 0.500000 Sr\n0.309550 0.333451 0.249799 Sr\n0.000000 0.327598 0.000000 Sr\n0.672402 0.672402 0.000000 Sr\n0.976099 0.666549 0.750201 Sr\n0.357512 0.000000 0.500000 Sr\n0.023901 0.690450 0.249799 Sr\n0.327598 0.000000 0.000000 Sr\n0.690450 0.023901 0.750201 Sr\n0.000000 0.000000 0.835360 Mn\n0.666667 0.333333 0.927751 Mn\n0.333333 0.666667 0.072249 Mn\n0.333333 0.666667 0.405386 Mn\n0.000000 0.000000 0.164640 Mn\n0.666667 0.333333 0.594614 Mn\n0.666667 0.333333 0.258974 Co\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.741026 Co\n0.682196 0.181527 0.455651 O\n0.835074 0.842921 0.697857 O\n0.348718 0.829648 0.240441 O\n0.317804 0.499330 0.544349 O\n0.499330 0.317804 0.455651 O\n0.000000 0.847735 0.000000 O\n0.170352 0.519070 0.240441 O\n0.182953 0.679442 0.934127 O\n0.679442 0.182953 0.065873 O\n0.829648 0.348718 0.759559 O\n0.320558 0.503512 0.934127 O\n0.164926 0.007847 0.302143 O\n0.181527 0.682196 0.544349 O\n0.818473 0.500670 0.455651 O\n0.847735 0.000000 0.000000 O\n0.152265 0.152265 0.000000 O\n0.651282 0.480930 0.759559 O\n0.496488 0.817047 0.934127 O\n0.992153 0.157079 0.302143 O\n0.007847 0.164926 0.697857 O\n0.503512 0.320558 0.065873 O\n0.480930 0.651282 0.240441 O\n0.500670 0.818473 0.544349 O\n0.842921 0.835074 0.302143 O\n0.157079 0.992153 0.697857 O\n0.519070 0.170352 0.759559 O\n0.817047 0.496488 0.065873 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mn-O-Sr",
"density": 5.144339783438666,
"density_atomic": 0.07473105016888283,
"volume": 642.3032981809569,
"volume_molar": 8.05841848387078,
"formula_full": "Sr12 Mn6 Co3 O27",
"formula_reduced": "Sr4Mn2CoO9",
"formula_anonymous": "AB2C4D9",
"energy": -350.67785325,
"energy_per_atom": -7.305788609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.20685325,
"band_gap": 1.4417000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0002409,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.999000Z",
"spacegroup": 150
},
{
"id": "mp-1175308",
"created_at": "2022-09-04T14:39:31.011006Z",
"structure_string": "Li14 Mn10 O24\n1.0\n-5.063866 -0.016352 4.011821\n4.804733 -0.135288 7.966314\n1.538928 7.364610 2.023999\nLi Mn O\n14 10 24\ndirect\n0.083817 0.083396 0.333739 Li\n0.582885 0.583160 0.332903 Li\n0.083243 0.583134 0.833775 Li\n0.583464 0.083592 0.832937 Li\n0.833339 0.333287 0.833334 Li\n0.333351 0.833306 0.833298 Li\n0.239399 0.252491 0.993642 Li\n0.739091 0.752264 0.993364 Li\n0.927637 0.914477 0.673249 Li\n0.427291 0.414217 0.672919 Li\n0.910812 0.429097 0.164550 Li\n0.410093 0.928755 0.164021 Li\n0.256552 0.737913 0.502633 Li\n0.755857 0.237583 0.502141 Li\n0.833240 0.833301 0.333403 Mn\n0.333299 0.333288 0.333243 Mn\n0.999150 0.000015 0.999050 Mn\n0.499520 0.500551 0.998087 Mn\n0.667548 0.666640 0.667559 Mn\n0.167102 0.166121 0.668636 Mn\n0.167428 0.669221 0.163167 Mn\n0.668470 0.168418 0.163314 Mn\n0.998229 0.498229 0.503386 Mn\n0.499289 0.997426 0.503526 Mn\n0.770493 0.552345 0.910647 O\n0.270325 0.052193 0.911180 O\n0.896272 0.114355 0.756073 O\n0.396385 0.614508 0.755556 O\n0.108110 0.883195 0.244035 O\n0.607300 0.383328 0.243591 O\n0.059277 0.283341 0.423055 O\n0.558407 0.783461 0.422696 O\n0.122361 0.357708 0.729270 O\n0.623305 0.857430 0.729405 O\n0.043436 0.809232 0.937264 O\n0.544342 0.308968 0.937444 O\n0.948981 0.182671 0.076059 O\n0.448056 0.683145 0.075445 O\n0.717698 0.483999 0.590641 O\n0.218666 0.983553 0.591229 O\n0.943539 0.715656 0.582428 O\n0.443255 0.215255 0.582557 O\n0.223371 0.451443 0.083963 O\n0.723090 0.950995 0.084293 O\n0.272794 0.547458 0.409127 O\n0.773661 0.047629 0.409713 O\n0.892954 0.619049 0.256962 O\n0.393808 0.119198 0.257492 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8783712539157644,
"density_atomic": 0.1087869108723247,
"volume": 441.2295524811263,
"volume_molar": 5.535721817735729,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -340.01405389,
"energy_per_atom": -7.083626122708334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.84605389,
"band_gap": 0.9865,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0106751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.974000Z",
"spacegroup": 2
}
]
}