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=-decomposes_to&page=1730",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=1728",
"results": [
{
"id": "mp-1096714",
"created_at": "2022-09-04T14:46:10.503895Z",
"structure_string": "Zr1 Cr1 Tc2\n1.0\n-4.655429 5.660777 8.148627\n4.655429 -5.660777 8.148627\n4.655429 5.660777 -8.148627\nZr Cr Tc\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.250490 0.250490 Tc\n0.000000 0.749510 0.749510 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"Tc"
],
"chemical_system": "Cr-Tc-Zr",
"density": 0.6557684089451955,
"density_atomic": 0.004656716587246977,
"volume": 858.9743277386732,
"volume_molar": 129.32160777171654,
"formula_full": "Zr1 Cr1 Tc2",
"formula_reduced": "ZrCrTc2",
"formula_anonymous": "ABC2",
"energy": -23.37442488,
"energy_per_atom": -5.84360622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.37442488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7607424,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.096000Z",
"spacegroup": 71
},
{
"id": "mp-2395",
"created_at": "2022-09-04T14:46:10.514776Z",
"structure_string": "Sb12 Rh4\n1.0\n-4.690908 4.690908 4.690908\n4.690908 -4.690908 4.690908\n4.690908 4.690908 -4.690908\nSb Rh\n12 4\ndirect\n0.154957 0.814693 0.659736 Sb\n0.845043 0.185307 0.340264 Sb\n0.845043 0.504779 0.659736 Sb\n0.154957 0.495221 0.340264 Sb\n0.814693 0.659736 0.154957 Sb\n0.185307 0.340264 0.845043 Sb\n0.504779 0.659736 0.845043 Sb\n0.495221 0.340264 0.154957 Sb\n0.659736 0.154957 0.814693 Sb\n0.340264 0.845043 0.185307 Sb\n0.659736 0.845043 0.504779 Sb\n0.340264 0.154957 0.495221 Sb\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sb",
"Rh"
],
"chemical_system": "Rh-Sb",
"density": 7.53175718192144,
"density_atomic": 0.03875156486934888,
"volume": 412.8865519094284,
"volume_molar": 15.540380834435155,
"formula_full": "Sb12 Rh4",
"formula_reduced": "Sb3Rh",
"formula_anonymous": "AB3",
"energy": -87.64591756,
"energy_per_atom": -5.4778698475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.34191756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0133228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.408000Z",
"spacegroup": 204
},
{
"id": "mp-23079",
"created_at": "2022-09-04T14:46:10.515171Z",
"structure_string": "Si4 Cl8 O4\n1.0\n6.434870 0.000000 0.000000\n2.350504 8.205487 0.000000\n1.199382 1.643465 8.328135\nSi Cl O\n4 8 4\ndirect\n0.103715 0.680768 0.107183 Si\n0.896285 0.319232 0.892817 Si\n0.979960 0.671688 0.757930 Si\n0.020040 0.328312 0.242070 Si\n0.759756 0.336282 0.406731 Cl\n0.240244 0.663718 0.593269 Cl\n0.731187 0.865494 0.678345 Cl\n0.268813 0.134506 0.321655 Cl\n0.115638 0.139939 0.792962 Cl\n0.884362 0.860061 0.207038 Cl\n0.594464 0.286421 0.898316 Cl\n0.405536 0.713579 0.101684 Cl\n0.953680 0.306639 0.073918 O\n0.046320 0.693361 0.926082 O\n0.903519 0.500383 0.784400 O\n0.096481 0.499617 0.215600 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Si",
"Cl",
"O"
],
"chemical_system": "Cl-O-Si",
"density": 1.7369234000123748,
"density_atomic": 0.03638547818245464,
"volume": 439.735872640402,
"volume_molar": 16.550945764137087,
"formula_full": "Si4 Cl8 O4",
"formula_reduced": "SiCl2O",
"formula_anonymous": "ABC2",
"energy": -93.05748755,
"energy_per_atom": -5.816092971875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.39748755,
"band_gap": 5.5626,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065646,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.855000Z",
"spacegroup": 2
},
{
"id": "mp-1211201",
"created_at": "2022-09-04T14:46:10.517075Z",
"structure_string": "Na24 Ho8 P16 O64\n1.0\n5.305277 0.000000 0.000000\n0.000000 13.902760 0.000000\n0.000000 0.000000 18.542169\nNa Ho P O\n24 8 16 64\ndirect\n0.009858 0.783021 0.507565 Na\n0.990142 0.216979 0.007565 Na\n0.990142 0.283021 0.507565 Na\n0.009858 0.716979 0.007565 Na\n0.007492 0.048403 0.850645 Na\n0.992508 0.951597 0.350645 Na\n0.992508 0.548403 0.850645 Na\n0.007492 0.451597 0.350645 Na\n0.003816 0.138805 0.671966 Na\n0.996184 0.861195 0.171966 Na\n0.996184 0.638805 0.671966 Na\n0.003816 0.361195 0.171966 Na\n0.519667 0.201870 0.770573 Na\n0.480333 0.798130 0.270573 Na\n0.480333 0.701870 0.770573 Na\n0.519667 0.298130 0.270573 Na\n0.460351 0.031703 0.611824 Na\n0.539649 0.968297 0.111824 Na\n0.539649 0.531703 0.611824 Na\n0.460351 0.468297 0.111824 Na\n0.499998 0.113094 0.950118 Na\n0.500002 0.886906 0.450118 Na\n0.500002 0.613094 0.950118 Na\n0.499998 0.386906 0.450118 Na\n0.071986 0.388995 0.695534 Ho\n0.928014 0.611005 0.195534 Ho\n0.928014 0.888995 0.695534 Ho\n0.071986 0.111005 0.195534 Ho\n0.442222 0.361767 0.926942 Ho\n0.557778 0.638233 0.426942 Ho\n0.557778 0.861767 0.926942 Ho\n0.442222 0.138233 0.426942 Ho\n0.031127 0.524709 0.518911 P\n0.968873 0.475291 0.018911 P\n0.968873 0.024709 0.518911 P\n0.031127 0.975291 0.018911 P\n0.008820 0.776708 0.847354 P\n0.991180 0.223292 0.347354 P\n0.991180 0.276708 0.847354 P\n0.008820 0.723292 0.347354 P\n0.520896 0.473873 0.775480 P\n0.479104 0.526127 0.275480 P\n0.479104 0.973873 0.775480 P\n0.520896 0.026127 0.275480 P\n0.538859 0.273494 0.603788 P\n0.461141 0.726506 0.103788 P\n0.461141 0.773494 0.603788 P\n0.538859 0.226506 0.103788 P\n0.424435 0.192177 0.649437 O\n0.575565 0.807823 0.149437 O\n0.575565 0.692177 0.649437 O\n0.424435 0.307823 0.149437 O\n0.301716 0.527560 0.736352 O\n0.698284 0.472440 0.236352 O\n0.698284 0.027560 0.736352 O\n0.301716 0.972440 0.236352 O\n0.119236 0.119551 0.505129 O\n0.880764 0.880449 0.005129 O\n0.880764 0.619551 0.505129 O\n0.119236 0.380449 0.005129 O\n0.206255 0.222794 0.888701 O\n0.793745 0.777206 0.388701 O\n0.793745 0.722794 0.888701 O\n0.206255 0.277206 0.388701 O\n0.316328 0.540510 0.499860 O\n0.683672 0.459490 0.999860 O\n0.683672 0.040510 0.499860 O\n0.316328 0.959490 0.999860 O\n0.081599 0.557043 0.972695 O\n0.918401 0.442957 0.472695 O\n0.918401 0.057043 0.972695 O\n0.081599 0.942957 0.472695 O\n0.225323 0.000742 0.738758 O\n0.774677 0.999258 0.238758 O\n0.774677 0.500742 0.738758 O\n0.225323 0.499258 0.238758 O\n0.387598 0.368392 0.615556 O\n0.612402 0.631608 0.115556 O\n0.612402 0.868392 0.615556 O\n0.387598 0.131608 0.115556 O\n0.466635 0.365263 0.770181 O\n0.533365 0.634737 0.270181 O\n0.533365 0.865263 0.770181 O\n0.466635 0.134737 0.270181 O\n0.047491 0.385183 0.852756 O\n0.952509 0.614817 0.352756 O\n0.952509 0.885183 0.852756 O\n0.047491 0.114817 0.352756 O\n0.177996 0.790560 0.625299 O\n0.822004 0.209440 0.125299 O\n0.822004 0.290560 0.625299 O\n0.177996 0.709440 0.125299 O\n0.008889 0.746305 0.766650 O\n0.991111 0.253695 0.266650 O\n0.991111 0.246305 0.766650 O\n0.008889 0.753695 0.266650 O\n0.472824 0.003715 0.856697 O\n0.527176 0.996285 0.356697 O\n0.527176 0.503715 0.856697 O\n0.472824 0.496285 0.356697 O\n0.996168 0.001813 0.600894 O\n0.003832 0.998187 0.100894 O\n0.003832 0.501813 0.600894 O\n0.996168 0.498187 0.100894 O\n0.733956 0.250119 0.882329 O\n0.266044 0.749881 0.382329 O\n0.266044 0.750119 0.882329 O\n0.733956 0.249881 0.382329 O\n0.530856 0.249752 0.521405 O\n0.469144 0.750248 0.021405 O\n0.469144 0.749752 0.521405 O\n0.530856 0.250248 0.021405 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Na",
"Ho",
"P",
"O"
],
"chemical_system": "Ho-Na-O-P",
"density": 4.116933103809978,
"density_atomic": 0.08189330483897522,
"volume": 1367.633168794724,
"volume_molar": 7.353642366541667,
"formula_full": "Na24 Ho8 P16 O64",
"formula_reduced": "Na3Ho(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -802.35376284,
"energy_per_atom": -7.1638728825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -758.38576284,
"band_gap": 4.9965,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.398000Z",
"spacegroup": 29
},
{
"id": "mp-1201639",
"created_at": "2022-09-04T14:46:10.443740Z",
"structure_string": "Pr2 Ni24 B12\n1.0\n3.704927 -4.800543 0.000000\n3.704927 4.800543 0.000000\n0.000000 0.000000 11.038425\nPr Ni B\n2 24 12\ndirect\n0.834838 0.834838 0.498589 Pr\n0.165162 0.165162 0.998589 Pr\n0.566983 0.566983 0.917875 Ni\n0.433017 0.433017 0.417875 Ni\n0.778926 0.778926 0.098198 Ni\n0.221074 0.221074 0.598198 Ni\n0.541392 0.804642 0.734864 Ni\n0.804642 0.541392 0.734864 Ni\n0.458608 0.195358 0.234864 Ni\n0.195358 0.458608 0.234864 Ni\n0.146320 0.879767 0.756024 Ni\n0.879767 0.146320 0.756024 Ni\n0.853680 0.120233 0.256024 Ni\n0.120233 0.853680 0.256024 Ni\n0.659428 0.273949 0.567438 Ni\n0.273949 0.659428 0.567438 Ni\n0.340572 0.726051 0.067438 Ni\n0.726051 0.340572 0.067438 Ni\n0.629475 0.994322 0.936644 Ni\n0.994322 0.629475 0.936644 Ni\n0.370525 0.005678 0.436644 Ni\n0.005678 0.370525 0.436644 Ni\n0.475159 0.211550 0.774473 Ni\n0.211550 0.475159 0.774473 Ni\n0.524841 0.788450 0.274473 Ni\n0.788450 0.524841 0.274473 Ni\n0.835428 0.835428 0.834554 B\n0.164572 0.164572 0.334554 B\n0.485233 0.485233 0.658239 B\n0.514767 0.514767 0.158239 B\n0.324620 0.752754 0.885692 B\n0.752754 0.324620 0.885692 B\n0.675380 0.247246 0.385692 B\n0.247246 0.675380 0.385692 B\n0.399582 0.988206 0.622638 B\n0.988206 0.399582 0.622638 B\n0.600418 0.011794 0.122638 B\n0.011794 0.600418 0.122638 B\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Pr",
"Ni",
"B"
],
"chemical_system": "B-Ni-Pr",
"density": 7.697654825155734,
"density_atomic": 0.09677796156267243,
"volume": 392.65137833463854,
"volume_molar": 6.2226364998400205,
"formula_full": "Pr2 Ni24 B12",
"formula_reduced": "Pr(Ni2B)6",
"formula_anonymous": "AB6C12",
"energy": -243.41975343,
"energy_per_atom": -6.405782984999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.41975343,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0621371,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.599000Z",
"spacegroup": 36
},
{
"id": "mp-686026",
"created_at": "2022-09-04T14:46:10.451301Z",
"structure_string": "Nb24 I35 Br9\n1.0\n11.514184 0.000000 0.000000\n-0.106426 13.638575 0.000000\n-0.023148 -0.142305 15.376369\nNb I Br\n24 35 9\ndirect\n0.923276 0.620687 0.551429 Nb\n0.921763 0.118749 0.947123 Nb\n0.892467 0.525006 0.396339 Nb\n0.897912 0.019108 0.105836 Nb\n0.869291 0.914221 0.946748 Nb\n0.872425 0.415177 0.550571 Nb\n0.630087 0.415271 0.947606 Nb\n0.632441 0.907254 0.548721 Nb\n0.600495 0.521920 0.105957 Nb\n0.603771 0.017256 0.397829 Nb\n0.578670 0.123116 0.549201 Nb\n0.578078 0.619303 0.946495 Nb\n0.430355 0.380104 0.051306 Nb\n0.424671 0.872834 0.452992 Nb\n0.395776 0.975906 0.604761 Nb\n0.405279 0.479079 0.891270 Nb\n0.373490 0.082381 0.453031 Nb\n0.375895 0.583117 0.049456 Nb\n0.126809 0.584869 0.450754 Nb\n0.123083 0.083161 0.049442 Nb\n0.094145 0.979864 0.890550 Nb\n0.098052 0.482696 0.608269 Nb\n0.068375 0.879512 0.049802 Nb\n0.073729 0.381155 0.450927 Nb\n0.965661 0.727133 0.390020 I\n0.959973 0.225746 0.110020 I\n0.903232 0.518598 0.718110 I\n0.899399 0.016381 0.780992 I\n0.852221 0.316518 0.383064 I\n0.846611 0.812842 0.112784 I\n0.806505 0.051113 0.503616 I\n0.806396 0.554530 0.999076 I\n0.693167 0.051666 0.999976 I\n0.692726 0.550339 0.506094 I\n0.652049 0.316118 0.114455 I\n0.645467 0.809771 0.384204 I\n0.600067 0.515823 0.781241 I\n0.595063 0.014828 0.710758 I\n0.538640 0.222480 0.388772 I\n0.538567 0.728010 0.108256 I\n0.464557 0.272163 0.888414 I\n0.463913 0.770229 0.612766 I\n0.403912 0.484013 0.216257 I\n0.405751 0.976156 0.288485 I\n0.355172 0.685178 0.884507 I\n0.356419 0.184728 0.616381 I\n0.321042 0.200261 0.123729 I\n0.302441 0.447849 0.501226 I\n0.297655 0.943784 0.996710 I\n0.195791 0.942537 0.498200 I\n0.201289 0.441649 0.998300 I\n0.177940 0.700765 0.122733 I\n0.179891 0.202786 0.377187 I\n0.145483 0.186536 0.884669 I\n0.146216 0.689243 0.615992 I\n0.093583 0.981350 0.215103 I\n0.088099 0.481357 0.285116 I\n0.034948 0.772694 0.886515 I\n0.037847 0.275520 0.612572 I\n0.811313 0.290002 0.884298 Br\n0.812293 0.790499 0.614027 Br\n0.747424 0.054172 0.250815 Br\n0.747747 0.562846 0.250758 Br\n0.689144 0.790815 0.881356 Br\n0.689062 0.292111 0.613817 Br\n0.310590 0.703731 0.385086 Br\n0.249225 0.945117 0.748303 Br\n0.253776 0.445965 0.749026 Br\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Nb",
"I",
"Br"
],
"chemical_system": "Br-I-Nb",
"density": 5.0824093637578835,
"density_atomic": 0.028161316820575415,
"volume": 2414.6598127228685,
"volume_molar": 21.38444305842993,
"formula_full": "Nb24 I35 Br9",
"formula_reduced": "Nb24I35Br9",
"formula_anonymous": "A9B24C35",
"energy": -349.11077607,
"energy_per_atom": -5.133982001029412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.30477607,
"band_gap": 0.1755,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0374765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.330000Z",
"spacegroup": 1
},
{
"id": "mp-1227794",
"created_at": "2022-09-04T14:46:10.459454Z",
"structure_string": "Ba1 Sr1 Ca2 Tl1 Cu3 O9\n1.0\n3.827634 0.000000 0.000000\n0.000000 3.845021 -0.004628\n0.000000 -0.019439 15.791118\nBa Sr Ca Tl Cu O\n1 1 2 1 3 9\ndirect\n0.500000 0.512680 0.836291 Ba\n0.500000 0.512105 0.168809 Sr\n0.500000 0.501885 0.603447 Ca\n0.500000 0.501702 0.391900 Ca\n0.000000 0.079109 0.006244 Tl\n0.000000 0.004732 0.705843 Cu\n0.000000 0.004621 0.284081 Cu\n0.000000 0.000495 0.498824 Cu\n0.000000 0.007244 0.873089 O\n0.000000 0.000666 0.140640 O\n0.000000 0.504370 0.696404 O\n0.500000 0.004144 0.695753 O\n0.000000 0.504316 0.296524 O\n0.500000 0.002951 0.297400 O\n0.500000 0.442076 0.010373 O\n0.000000 0.500384 0.497174 O\n0.500000 0.000521 0.497204 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Ba",
"Sr",
"Ca",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Ca-Cu-O-Sr-Tl",
"density": 6.0313060499690465,
"density_atomic": 0.07314886068843932,
"volume": 232.40279944218918,
"volume_molar": 8.23271983093478,
"formula_full": "Ba1 Sr1 Ca2 Tl1 Cu3 O9",
"formula_reduced": "BaSrCa2Tl(CuO3)3",
"formula_anonymous": "ABCD2E3F9",
"energy": -101.61224067,
"energy_per_atom": -5.977190627647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.42924067,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.411000Z",
"spacegroup": 6
},
{
"id": "mp-758161",
"created_at": "2022-09-04T14:46:10.460080Z",
"structure_string": "Li2 V4 P10 O32\n1.0\n9.516431 0.000000 0.000000\n0.000000 7.590292 0.000000\n0.000000 3.806830 9.638722\nLi V P O\n2 4 10 32\ndirect\n0.802289 0.999050 0.752262 Li\n0.197711 0.999050 0.252262 Li\n0.142501 0.377580 0.467728 V\n0.369572 0.926875 0.862651 V\n0.630428 0.926875 0.362651 V\n0.857499 0.377580 0.967728 V\n0.861635 0.614643 0.371942 P\n0.292755 0.571726 0.128791 P\n0.874106 0.276896 0.302937 P\n0.417939 0.124124 0.524913 P\n0.582061 0.124124 0.024913 P\n0.138365 0.614643 0.871942 P\n0.540572 0.515868 0.992688 P\n0.707245 0.571726 0.628791 P\n0.459428 0.515868 0.492688 P\n0.125894 0.276896 0.802937 P\n0.295779 0.785411 0.069315 O\n0.819827 0.491904 0.283164 O\n0.065934 0.293525 0.661072 O\n0.229187 0.476763 0.268306 O\n0.255021 0.152282 0.848504 O\n0.495528 0.332343 0.458014 O\n0.448687 0.484515 0.132478 O\n0.693918 0.518164 0.025216 O\n0.212489 0.496800 0.020426 O\n0.534184 0.017082 0.934907 O\n0.987261 0.225935 0.414457 O\n0.258537 0.152586 0.504971 O\n0.464318 0.044064 0.675063 O\n0.934066 0.293525 0.161072 O\n0.744979 0.152282 0.348504 O\n0.465816 0.017082 0.434907 O\n0.200634 0.808071 0.804144 O\n0.741463 0.152586 0.004971 O\n0.480217 0.685737 0.878302 O\n0.535682 0.044064 0.175063 O\n0.704221 0.785411 0.569315 O\n0.980565 0.615298 0.895180 O\n0.799366 0.808071 0.304144 O\n0.180173 0.491904 0.783164 O\n0.519783 0.685737 0.378302 O\n0.770813 0.476763 0.768306 O\n0.504472 0.332343 0.958014 O\n0.019435 0.615298 0.395180 O\n0.551313 0.484515 0.632478 O\n0.306082 0.518164 0.525216 O\n0.787511 0.496800 0.520426 O\n0.012739 0.225935 0.914457 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.4789384158400525,
"density_atomic": 0.0689428442256698,
"volume": 696.228891324561,
"volume_molar": 8.73497580153177,
"formula_full": "Li2 V4 P10 O32",
"formula_reduced": "LiV2P5O16",
"formula_anonymous": "AB2C5D16",
"energy": -378.3230285,
"energy_per_atom": -7.881729760416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.5390285,
"band_gap": 1.8042,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.397000Z",
"spacegroup": 7
},
{
"id": "mp-774106",
"created_at": "2022-09-04T14:46:10.467275Z",
"structure_string": "Li6 Fe4 Si4 O16\n1.0\n6.326927 0.000000 0.000000\n0.000000 5.068052 0.000000\n0.000000 0.008856 10.964948\nLi Fe Si O\n6 4 4 16\ndirect\n0.264364 0.237889 0.174050 Li\n0.735636 0.237889 0.674050 Li\n0.743025 0.740254 0.326235 Li\n0.995579 0.743502 0.093299 Li\n0.004421 0.743502 0.593299 Li\n0.256975 0.740254 0.826235 Li\n0.494240 0.740269 0.578043 Fe\n0.505760 0.740269 0.078043 Fe\n0.987450 0.237534 0.914029 Fe\n0.012550 0.237534 0.414029 Fe\n0.255920 0.737045 0.330927 Si\n0.744080 0.737045 0.830927 Si\n0.756382 0.234272 0.168824 Si\n0.243618 0.234272 0.668824 Si\n0.246889 0.846256 0.189621 O\n0.228684 0.412170 0.330960 O\n0.461152 0.356226 0.613735 O\n0.474391 0.814096 0.401412 O\n0.525609 0.814096 0.901412 O\n0.538848 0.356226 0.113735 O\n0.771316 0.412170 0.830960 O\n0.753111 0.846256 0.689621 O\n0.790367 0.346572 0.309548 O\n0.755948 0.911701 0.168326 O\n0.959048 0.856679 0.906073 O\n0.967934 0.336615 0.084587 O\n0.032066 0.336615 0.584587 O\n0.040952 0.856679 0.406073 O\n0.244052 0.911701 0.668326 O\n0.209633 0.346572 0.809548 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.9912875953815345,
"density_atomic": 0.08532588322467073,
"volume": 351.59319618183497,
"volume_molar": 7.0578123922176825,
"formula_full": "Li6 Fe4 Si4 O16",
"formula_reduced": "Li3Fe2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -221.18460555,
"energy_per_atom": -7.372820184999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.16860555,
"band_gap": 1.0827,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.513000Z",
"spacegroup": 7
},
{
"id": "mp-1517230",
"created_at": "2022-09-04T14:46:10.468330Z",
"structure_string": "Ba1 Sr1 Sm1 V1 O6\n1.0\n0.000000 -4.192145 -4.192145\n4.192145 0.000000 -4.192145\n4.192145 -4.192145 0.000000\nBa Sr Sm V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 V\n0.727926 0.272074 0.272074 O\n0.272074 0.727926 0.727926 O\n0.727926 0.272074 0.727926 O\n0.272074 0.727926 0.272074 O\n0.727926 0.727926 0.272074 O\n0.272074 0.272074 0.727926 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Sm",
"V",
"O"
],
"chemical_system": "Ba-O-Sm-Sr-V",
"density": 5.88551433558243,
"density_atomic": 0.0678673851791061,
"volume": 147.34618069650688,
"volume_molar": 8.873394406027593,
"formula_full": "Ba1 Sr1 Sm1 V1 O6",
"formula_reduced": "BaSrSmVO6",
"formula_anonymous": "ABCDE6",
"energy": -78.04718065,
"energy_per_atom": -7.804718065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.22518065,
"band_gap": 1.6407000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.695000Z",
"spacegroup": 216
},
{
"id": "mp-1211195",
"created_at": "2022-09-04T14:46:10.475145Z",
"structure_string": "Li2 Bi2 W4 O16\n1.0\n5.996950 0.000000 0.000000\n0.000000 5.152804 0.000000\n0.000000 4.558386 10.238483\nLi Bi W O\n2 2 4 16\ndirect\n0.723174 0.000000 0.750000 Li\n0.276826 0.000000 0.250000 Li\n0.336265 0.500000 0.750000 Bi\n0.663735 0.500000 0.250000 Bi\n0.832841 0.735942 0.510916 W\n0.167159 0.264058 0.489084 W\n0.832841 0.264058 0.989084 W\n0.167159 0.735942 0.010916 W\n0.891764 0.850390 0.094343 O\n0.108236 0.149610 0.905657 O\n0.891764 0.149610 0.405657 O\n0.108236 0.850390 0.594343 O\n0.372624 0.731660 0.889993 O\n0.627376 0.268340 0.110007 O\n0.372624 0.268340 0.610007 O\n0.627376 0.731660 0.389993 O\n0.908049 0.655936 0.894847 O\n0.091951 0.344064 0.105153 O\n0.908049 0.344064 0.605153 O\n0.091951 0.655936 0.394847 O\n0.646735 0.767416 0.635366 O\n0.353265 0.232584 0.364634 O\n0.646735 0.232584 0.864634 O\n0.353265 0.767416 0.135366 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-Li-O-W",
"density": 7.46970228546588,
"density_atomic": 0.0758580329595413,
"volume": 316.3804684047152,
"volume_molar": 7.938698810199698,
"formula_full": "Li2 Bi2 W4 O16",
"formula_reduced": "LiBi(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -194.10587104,
"energy_per_atom": -8.087744626666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.36187104,
"band_gap": 2.4718000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.094000Z",
"spacegroup": 13
},
{
"id": "mp-1218886",
"created_at": "2022-09-04T14:46:10.483877Z",
"structure_string": "Sr8 Ca4 Ti12 O36\n1.0\n23.535947 0.000000 0.000000\n0.000000 5.540608 0.000000\n0.000000 0.007221 5.545849\nSr Ca Ti O\n8 4 12 36\ndirect\n0.833134 0.991901 0.001286 Sr\n0.166866 0.991901 0.001286 Sr\n0.333196 0.508509 0.501566 Sr\n0.666804 0.508509 0.501566 Sr\n0.000000 0.506654 0.500237 Sr\n0.334173 0.009857 0.996716 Sr\n0.665827 0.009857 0.996716 Sr\n0.000000 0.009217 0.996365 Sr\n0.500000 0.484532 0.501225 Ca\n0.833291 0.487246 0.501492 Ca\n0.166709 0.487246 0.501492 Ca\n0.500000 0.984536 0.998652 Ca\n0.249702 0.999211 0.499345 Ti\n0.581649 0.998095 0.501430 Ti\n0.915908 0.998664 0.499589 Ti\n0.418333 0.498610 0.998244 Ti\n0.750288 0.499660 0.998801 Ti\n0.084041 0.499765 0.998283 Ti\n0.418351 0.998095 0.501430 Ti\n0.750298 0.999211 0.499345 Ti\n0.084092 0.998664 0.499589 Ti\n0.581667 0.498610 0.998244 Ti\n0.915959 0.499765 0.998283 Ti\n0.249712 0.499660 0.998801 Ti\n0.500000 0.009120 0.556451 O\n0.833122 0.010935 0.534694 O\n0.166878 0.010935 0.534694 O\n0.500000 0.508400 0.942626 O\n0.833114 0.500019 0.950388 O\n0.166886 0.500019 0.950388 O\n0.333993 0.996751 0.463054 O\n0.666007 0.996751 0.463054 O\n0.000000 0.994610 0.465117 O\n0.334069 0.500860 0.035455 O\n0.665931 0.500860 0.035455 O\n0.000000 0.503328 0.032076 O\n0.572792 0.724700 0.275371 O\n0.907682 0.726689 0.274001 O\n0.241231 0.726856 0.274240 O\n0.427057 0.224703 0.223942 O\n0.756018 0.234349 0.234652 O\n0.089422 0.234132 0.234285 O\n0.410954 0.275153 0.725312 O\n0.744256 0.268483 0.733289 O\n0.077831 0.268359 0.732948 O\n0.255930 0.770294 0.770604 O\n0.588614 0.775603 0.774225 O\n0.921844 0.770399 0.770413 O\n0.255744 0.268483 0.733289 O\n0.589046 0.275153 0.725312 O\n0.922169 0.268359 0.732948 O\n0.411386 0.775603 0.774225 O\n0.744070 0.770294 0.770604 O\n0.078156 0.770399 0.770413 O\n0.427208 0.724700 0.275371 O\n0.758769 0.726856 0.274240 O\n0.092318 0.726689 0.274001 O\n0.572943 0.224703 0.223942 O\n0.910578 0.234132 0.234285 O\n0.243982 0.234349 0.234652 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Sr-Ti",
"density": 4.618971963640041,
"density_atomic": 0.08296484527704136,
"volume": 723.197877361722,
"volume_molar": 7.258665691342513,
"formula_full": "Sr8 Ca4 Ti12 O36",
"formula_reduced": "Sr2CaTi3O9",
"formula_anonymous": "AB2C3D9",
"energy": -506.8816778100001,
"energy_per_atom": -8.448027963500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.14967781000007,
"band_gap": 1.9848,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.078452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.893000Z",
"spacegroup": 6
}
]
}