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=created_at&page=11553",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=11551",
"results": [
{
"id": "mp-1186848",
"created_at": "2022-09-04T14:48:08.080402Z",
"structure_string": "Rb3 In1\n1.0\n0.000000 4.854502 4.854502\n4.854502 0.000000 4.854502\n4.854502 4.854502 0.000000\nRb In\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"In"
],
"chemical_system": "In-Rb",
"density": 2.694126929942158,
"density_atomic": 0.017482194294860316,
"volume": 228.8042297514095,
"volume_molar": 34.4472819511592,
"formula_full": "Rb3 In1",
"formula_reduced": "Rb3In",
"formula_anonymous": "AB3",
"energy": -5.26928639,
"energy_per_atom": -1.3173215975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.26928639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5077427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.560000Z",
"spacegroup": 225
},
{
"id": "mp-1220814",
"created_at": "2022-09-04T14:48:08.087618Z",
"structure_string": "Na2 Zn6 H6 S4 O18\n1.0\n2.971625 -5.147005 0.000000\n2.971625 5.147005 0.000000\n0.000000 0.000000 13.801498\nNa Zn H S O\n2 6 6 4 18\ndirect\n0.333333 0.666667 0.990042 Na\n0.333333 0.666667 0.490042 Na\n0.331610 0.010081 0.254000 Zn\n0.989919 0.321529 0.254000 Zn\n0.678471 0.668390 0.254000 Zn\n0.989919 0.668390 0.754000 Zn\n0.331610 0.321529 0.754000 Zn\n0.678471 0.010081 0.754000 Zn\n0.333333 0.666667 0.171436 H\n0.333333 0.666667 0.671436 H\n0.000000 0.000000 0.132548 H\n0.000000 0.000000 0.632548 H\n0.666667 0.333333 0.870394 H\n0.666667 0.333333 0.370394 H\n0.000000 0.000000 0.439607 S\n0.000000 0.000000 0.939607 S\n0.666667 0.333333 0.563728 S\n0.666667 0.333333 0.063728 S\n0.333333 0.666667 0.242199 O\n0.333333 0.666667 0.742199 O\n0.000000 0.000000 0.203956 O\n0.000000 0.000000 0.703956 O\n0.666667 0.333333 0.799084 O\n0.666667 0.333333 0.299084 O\n0.183075 0.912115 0.394799 O\n0.087885 0.270961 0.394799 O\n0.729039 0.816925 0.394799 O\n0.087885 0.816925 0.894799 O\n0.183075 0.270961 0.894799 O\n0.729039 0.912115 0.894799 O\n0.482433 0.420247 0.608305 O\n0.579753 0.062186 0.608305 O\n0.937814 0.517567 0.608305 O\n0.579753 0.517567 0.108305 O\n0.482433 0.062186 0.108305 O\n0.937814 0.420247 0.108305 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Na",
"Zn",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-S-Zn",
"density": 3.385411090938076,
"density_atomic": 0.08527027915581667,
"volume": 422.18696076057444,
"volume_molar": 7.062414735379933,
"formula_full": "Na2 Zn6 H6 S4 O18",
"formula_reduced": "NaZn3H3S2O9",
"formula_anonymous": "AB2C3D3E9",
"energy": -196.56860516,
"energy_per_atom": -5.460239032222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.20260516,
"band_gap": 3.3732,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.756000Z",
"spacegroup": 158
},
{
"id": "mp-1174586",
"created_at": "2022-09-04T14:48:08.095114Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.440357 4.926077 0.000000\n-1.440357 4.926077 0.000000\n0.000000 2.075673 17.832373\nLi Mn Co O\n8 2 4 14\ndirect\n0.353379 0.353379 0.292046 Li\n0.794193 0.794193 0.437355 Li\n0.205807 0.205807 0.562645 Li\n0.646621 0.646621 0.707954 Li\n0.068269 0.068269 0.859517 Li\n0.500000 0.500000 0.000000 Li\n0.931731 0.931731 0.140483 Li\n0.500000 0.500000 0.500000 Li\n0.639962 0.639962 0.214631 Mn\n0.360038 0.360038 0.785369 Mn\n0.074827 0.074827 0.370212 Co\n0.925173 0.925173 0.629788 Co\n0.783601 0.783601 0.930606 Co\n0.216399 0.216399 0.069394 Co\n0.268539 0.268539 0.181383 O\n0.697811 0.697811 0.312450 O\n0.145234 0.145234 0.457115 O\n0.558614 0.558614 0.612541 O\n0.985864 0.985864 0.757290 O\n0.417799 0.417799 0.887701 O\n0.851945 0.851945 0.034732 O\n0.441386 0.441386 0.387459 O\n0.854766 0.854766 0.542885 O\n0.302189 0.302189 0.687550 O\n0.731461 0.731461 0.818617 O\n0.148055 0.148055 0.965268 O\n0.582201 0.582201 0.112299 O\n0.014136 0.014136 0.242710 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.102115617345324,
"density_atomic": 0.1106490150351936,
"volume": 253.0524107340149,
"volume_molar": 5.44256156106276,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.5065114,
"energy_per_atom": -6.518089692857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.0005114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.639000Z",
"spacegroup": 12
},
{
"id": "mp-368",
"created_at": "2022-09-04T14:48:08.098369Z",
"structure_string": "P8 O12\n1.0\n8.487091 0.000000 0.000000\n0.000000 6.661166 0.000000\n0.000000 2.262076 6.818973\nP O\n8 12\ndirect\n0.924862 0.748526 0.134685 P\n0.424862 0.251474 0.865315 P\n0.075138 0.251474 0.865315 P\n0.575138 0.748526 0.134685 P\n0.250000 0.638519 0.640757 P\n0.750000 0.361481 0.359243 P\n0.250000 0.260357 0.504302 P\n0.750000 0.739643 0.495698 P\n0.250000 0.181233 0.970161 O\n0.750000 0.818767 0.029839 O\n0.900763 0.811256 0.339761 O\n0.400763 0.188744 0.660239 O\n0.099237 0.188744 0.660239 O\n0.599237 0.811256 0.339761 O\n0.900702 0.486537 0.222373 O\n0.400702 0.513463 0.777627 O\n0.750000 0.478796 0.532600 O\n0.250000 0.521204 0.467400 O\n0.599298 0.486537 0.222373 O\n0.099298 0.513463 0.777627 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"P",
"O"
],
"chemical_system": "O-P",
"density": 1.8943461776390607,
"density_atomic": 0.0518802319854329,
"volume": 385.5032877573806,
"volume_molar": 11.607775311588654,
"formula_full": "P8 O12",
"formula_reduced": "P2O3",
"formula_anonymous": "A2B3",
"energy": -141.89206516,
"energy_per_atom": -7.094603257999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.64806516,
"band_gap": 3.8409,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.951000Z",
"spacegroup": 11
},
{
"id": "mp-1197423",
"created_at": "2022-09-04T14:48:08.103489Z",
"structure_string": "Ta4 Si8 H144 C48 N16 Cl4\n1.0\n14.179907 0.000000 0.000000\n0.000000 11.414466 0.000000\n-11.455276 0.000000 15.406889\nTa Si H C N Cl\n4 8 144 48 16 4\ndirect\n0.180064 0.293866 0.450974 Ta\n0.180064 0.206134 0.950974 Ta\n0.819936 0.706134 0.549026 Ta\n0.819936 0.793866 0.049026 Ta\n0.433784 0.198516 0.629962 Si\n0.433784 0.301484 0.129962 Si\n0.566216 0.801484 0.370038 Si\n0.566216 0.698516 0.870038 Si\n0.241533 0.019272 0.520180 Si\n0.241533 0.480728 0.020180 Si\n0.758467 0.980728 0.479820 Si\n0.758467 0.519272 0.979820 Si\n0.492268 0.324035 0.553340 H\n0.492268 0.175965 0.053340 H\n0.507732 0.675965 0.446660 H\n0.507732 0.824035 0.946660 H\n0.602944 0.315925 0.667042 H\n0.602944 0.184075 0.167042 H\n0.397056 0.684075 0.332958 H\n0.397056 0.815925 0.832958 H\n0.479748 0.409687 0.625048 H\n0.479748 0.090313 0.125048 H\n0.520252 0.590313 0.374952 H\n0.520252 0.909687 0.874952 H\n0.884551 0.173294 0.271605 H\n0.884551 0.326706 0.771605 H\n0.115449 0.826706 0.728395 H\n0.115449 0.673294 0.228395 H\n0.005818 0.172135 0.265894 H\n0.005818 0.327865 0.765894 H\n0.994182 0.827865 0.734106 H\n0.994182 0.672135 0.234106 H\n0.894300 0.281602 0.209448 H\n0.894300 0.218398 0.709448 H\n0.105700 0.718398 0.790552 H\n0.105700 0.781602 0.290552 H\n0.290933 0.146033 0.327778 H\n0.290933 0.353967 0.827778 H\n0.709067 0.853967 0.672222 H\n0.709067 0.646033 0.172222 H\n0.365670 0.149193 0.443179 H\n0.365670 0.350807 0.943179 H\n0.634330 0.850807 0.556821 H\n0.634330 0.649193 0.056821 H\n0.392345 0.259667 0.390371 H\n0.392345 0.240333 0.890371 H\n0.607655 0.740333 0.609629 H\n0.607655 0.759667 0.109629 H\n0.514882 0.993718 0.685319 H\n0.514882 0.506282 0.185319 H\n0.485118 0.006282 0.314681 H\n0.485118 0.493718 0.814681 H\n0.625016 0.103239 0.727969 H\n0.625016 0.396761 0.227969 H\n0.374984 0.896761 0.272031 H\n0.374984 0.603239 0.772031 H\n0.557063 0.050133 0.621009 H\n0.557063 0.449867 0.121009 H\n0.442937 0.949867 0.378991 H\n0.442937 0.550133 0.878991 H\n0.359925 0.306022 0.702629 H\n0.359925 0.193978 0.202629 H\n0.640075 0.693978 0.297371 H\n0.640075 0.806022 0.797371 H\n0.511043 0.266182 0.777560 H\n0.511043 0.233818 0.277560 H\n0.488957 0.733818 0.222440 H\n0.488957 0.766182 0.722440 H\n0.398879 0.160190 0.741842 H\n0.398879 0.339810 0.241842 H\n0.601121 0.839810 0.258158 H\n0.601121 0.660190 0.758158 H\n0.885288 0.439820 0.276553 H\n0.885288 0.060180 0.776553 H\n0.114712 0.560180 0.723447 H\n0.114712 0.939820 0.223447 H\n0.976068 0.455839 0.392012 H\n0.976068 0.044161 0.892012 H\n0.023932 0.544161 0.607988 H\n0.023932 0.955839 0.107988 H\n0.863146 0.348492 0.341106 H\n0.863146 0.151508 0.841106 H\n0.136854 0.651508 0.658894 H\n0.136854 0.848492 0.158894 H\n0.239321 0.386318 0.288655 H\n0.239321 0.113682 0.788655 H\n0.760679 0.613682 0.711345 H\n0.760679 0.886318 0.211345 H\n0.103539 0.393151 0.275440 H\n0.103539 0.106849 0.775440 H\n0.896461 0.606849 0.724560 H\n0.896461 0.893151 0.224560 H\n0.136905 0.270794 0.234788 H\n0.136905 0.229206 0.734788 H\n0.863095 0.729206 0.765212 H\n0.863095 0.770794 0.265212 H\n0.309980 0.933995 0.436815 H\n0.309980 0.566005 0.936815 H\n0.690020 0.066005 0.563185 H\n0.690020 0.433995 0.063185 H\n0.275581 0.824461 0.484110 H\n0.275581 0.675539 0.984110 H\n0.724419 0.175539 0.515890 H\n0.724419 0.324461 0.015890 H\n0.411934 0.899734 0.549038 H\n0.411934 0.600266 0.049038 H\n0.588066 0.100266 0.450962 H\n0.588066 0.399734 0.950962 H\n0.344733 0.962457 0.677511 H\n0.344733 0.537543 0.177511 H\n0.655267 0.037543 0.322489 H\n0.655267 0.462457 0.822489 H\n0.217823 0.876301 0.604827 H\n0.217823 0.623699 0.104827 H\n0.782177 0.123699 0.395173 H\n0.782177 0.376301 0.895173 H\n0.201991 0.020832 0.631078 H\n0.201991 0.479168 0.131078 H\n0.798009 0.979168 0.368922 H\n0.798009 0.520832 0.868922 H\n0.026993 0.072901 0.430463 H\n0.026993 0.427099 0.930463 H\n0.973007 0.927099 0.569537 H\n0.973007 0.572901 0.069537 H\n0.051420 0.921218 0.427030 H\n0.051420 0.578782 0.927030 H\n0.948580 0.078782 0.572970 H\n0.948580 0.421218 0.072970 H\n0.067295 0.020389 0.363544 H\n0.067295 0.479611 0.863544 H\n0.932705 0.979611 0.636456 H\n0.932705 0.520389 0.136456 H\n0.242527 0.595015 0.413048 H\n0.242527 0.904985 0.913048 H\n0.757473 0.404985 0.586952 H\n0.757473 0.095015 0.086952 H\n0.328611 0.469178 0.429028 H\n0.328611 0.030822 0.929028 H\n0.671389 0.530822 0.570972 H\n0.671389 0.969178 0.070972 H\n0.377360 0.568186 0.516270 H\n0.377360 0.931814 0.016270 H\n0.622640 0.431814 0.483730 H\n0.622640 0.068186 0.983730 H\n0.299589 0.577351 0.588494 H\n0.299589 0.922649 0.088494 H\n0.700411 0.422649 0.411506 H\n0.700411 0.077351 0.911506 H\n0.174230 0.493907 0.559957 H\n0.174230 0.006093 0.059957 H\n0.825770 0.506093 0.440043 H\n0.825770 0.993907 0.940043 H\n0.157772 0.611181 0.492101 H\n0.157772 0.888819 0.992101 H\n0.842228 0.388819 0.507899 H\n0.842228 0.111181 0.007899 H\n0.507510 0.324545 0.616494 C\n0.507510 0.175455 0.116494 C\n0.492490 0.675455 0.383506 C\n0.492490 0.824545 0.883506 C\n0.946742 0.229166 0.269729 C\n0.946742 0.270834 0.769729 C\n0.053258 0.770834 0.730271 C\n0.053258 0.729166 0.230271 C\n0.324712 0.203021 0.384642 C\n0.324712 0.296979 0.884642 C\n0.675288 0.796979 0.615358 C\n0.675288 0.703021 0.115358 C\n0.540987 0.073175 0.668674 C\n0.540987 0.426825 0.168674 C\n0.459013 0.926825 0.331326 C\n0.459013 0.573175 0.831326 C\n0.424159 0.236133 0.721168 C\n0.424159 0.263867 0.221168 C\n0.575841 0.763867 0.278832 C\n0.575841 0.736133 0.778832 C\n0.931015 0.391935 0.338807 C\n0.931015 0.108065 0.838807 C\n0.068985 0.608065 0.661193 C\n0.068985 0.891935 0.161193 C\n0.173499 0.334253 0.288532 C\n0.173499 0.165747 0.788532 C\n0.826501 0.665747 0.711468 C\n0.826501 0.834253 0.211468 C\n0.318332 0.910274 0.495774 C\n0.318332 0.589726 0.995774 C\n0.681668 0.089726 0.504226 C\n0.681668 0.410274 0.004226 C\n0.253871 0.965901 0.618383 C\n0.253871 0.534099 0.118383 C\n0.746129 0.034099 0.381617 C\n0.746129 0.465901 0.881617 C\n0.081665 0.009806 0.426055 C\n0.081665 0.490194 0.926055 C\n0.918335 0.990194 0.573945 C\n0.918335 0.509806 0.073945 C\n0.299561 0.525030 0.459208 C\n0.299561 0.974970 0.959208 C\n0.700439 0.474970 0.540792 C\n0.700439 0.025030 0.040792 C\n0.215552 0.538517 0.534184 C\n0.215552 0.961483 0.034184 C\n0.784448 0.461483 0.465816 C\n0.784448 0.038517 0.965816 C\n0.229451 0.273450 0.371731 N\n0.229451 0.226550 0.871731 N\n0.770549 0.726550 0.628269 N\n0.770549 0.773450 0.128269 N\n0.011613 0.306430 0.344393 N\n0.011613 0.193570 0.844393 N\n0.988387 0.693570 0.655607 N\n0.988387 0.806430 0.155607 N\n0.238094 0.458219 0.485960 N\n0.238094 0.041781 0.985960 N\n0.761906 0.541781 0.514040 N\n0.761906 0.958219 0.014040 N\n0.294188 0.164508 0.532070 N\n0.294188 0.335492 0.032070 N\n0.705812 0.835492 0.467930 N\n0.705812 0.664508 0.967930 N\n0.099276 0.292424 0.536166 Cl\n0.099276 0.207576 0.036166 Cl\n0.900724 0.707576 0.463834 Cl\n0.900724 0.792424 0.963834 Cl\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Ta",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Ta",
"density": 1.3557947870462188,
"density_atomic": 0.08982641833864165,
"volume": 2493.698447994774,
"volume_molar": 6.704197797686638,
"formula_full": "Ta4 Si8 H144 C48 N16 Cl4",
"formula_reduced": "TaSi2H36C12N4Cl",
"formula_anonymous": "ABC2D4E12F36",
"energy": -1218.7082119,
"energy_per_atom": -5.440661660267857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1216.2522119,
"band_gap": 2.619,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1617628,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.109000Z",
"spacegroup": 14
},
{
"id": "mp-1048584",
"created_at": "2022-09-04T14:48:08.104214Z",
"structure_string": "Ba2 Tl2 Zn3 Fe4 O12\n1.0\n3.892573 0.000000 -0.358440\n-0.033006 3.892433 -0.358440\n-0.011697 -0.011796 21.188402\nBa Tl Zn Fe O\n2 2 3 4 12\ndirect\n0.157757 0.157757 0.315513 Ba\n0.842243 0.842243 0.684487 Ba\n0.722865 0.722865 0.445729 Tl\n0.277135 0.277135 0.554271 Tl\n0.076784 0.076784 0.153567 Zn\n0.923216 0.923216 0.846433 Zn\n0.000000 0.000000 0.000000 Zn\n0.535043 0.535043 0.070086 Fe\n0.395110 0.395110 0.790220 Fe\n0.604890 0.604890 0.209780 Fe\n0.464957 0.464957 0.929914 Fe\n0.396475 0.896475 0.792950 O\n0.533778 0.033778 0.067557 O\n0.225397 0.225397 0.450795 O\n0.966222 0.466222 0.932443 O\n0.774603 0.774603 0.549205 O\n0.103525 0.603525 0.207050 O\n0.603525 0.103525 0.207050 O\n0.328453 0.328453 0.656905 O\n0.896475 0.396475 0.792950 O\n0.033778 0.533778 0.067557 O\n0.466222 0.966222 0.932443 O\n0.671547 0.671547 0.343095 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ba",
"Tl",
"Zn",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Tl-Zn",
"density": 6.699063957877999,
"density_atomic": 0.0716500096026355,
"volume": 321.00484183541533,
"volume_molar": 8.404940618149599,
"formula_full": "Ba2 Tl2 Zn3 Fe4 O12",
"formula_reduced": "Ba2Tl2Zn3(FeO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -140.48206886,
"energy_per_atom": -6.107916037391305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.21406886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.5531215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.721000Z",
"spacegroup": 139
},
{
"id": "mp-30142",
"created_at": "2022-09-04T14:48:08.105717Z",
"structure_string": "Be12 N18 O57\n1.0\n6.995083 -12.115839 0.000000\n6.995083 12.115839 0.000000\n0.000000 0.000000 6.733461\nBe N O\n12 18 57\ndirect\n0.000000 0.000000 0.010753 Be\n0.095508 0.974398 0.329876 Be\n0.025602 0.121110 0.329876 Be\n0.878890 0.904492 0.329876 Be\n0.666667 0.333333 0.184528 Be\n0.713842 0.254254 0.504193 Be\n0.745746 0.459588 0.504193 Be\n0.540412 0.286158 0.504193 Be\n0.333333 0.666667 0.847161 Be\n0.454362 0.763236 0.528029 Be\n0.236764 0.691126 0.528029 Be\n0.308874 0.545638 0.528029 Be\n0.030267 0.196595 0.976677 N\n0.803405 0.833672 0.976677 N\n0.166328 0.969733 0.976677 N\n0.956736 0.796081 0.519802 N\n0.203919 0.160655 0.519802 N\n0.839345 0.043264 0.519802 N\n0.756342 0.212349 0.151740 N\n0.787651 0.543994 0.151740 N\n0.456006 0.243658 0.151740 N\n0.880726 0.413809 0.686875 N\n0.586191 0.466917 0.686875 N\n0.533083 0.119274 0.686875 N\n0.527601 0.836767 0.881316 N\n0.163233 0.690834 0.881316 N\n0.309166 0.472399 0.881316 N\n0.374258 0.873001 0.345592 N\n0.126999 0.501256 0.345592 N\n0.498744 0.625742 0.345592 N\n0.000000 0.000000 0.252906 O\n0.666667 0.333333 0.426172 O\n0.333333 0.666667 0.603924 O\n0.977239 0.094378 0.914042 O\n0.905622 0.882862 0.914042 O\n0.117138 0.022761 0.914042 O\n0.073468 0.215060 0.153319 O\n0.784940 0.858408 0.153319 O\n0.141592 0.926532 0.153319 O\n0.038812 0.270804 0.873052 O\n0.729196 0.768009 0.873052 O\n0.231991 0.961188 0.873052 O\n0.877582 0.793890 0.414914 O\n0.206110 0.083692 0.414914 O\n0.916308 0.122418 0.414914 O\n0.054579 0.883243 0.508952 O\n0.116757 0.171335 0.508952 O\n0.828665 0.945421 0.508952 O\n0.940242 0.719408 0.624979 O\n0.280592 0.220834 0.624979 O\n0.779166 0.059758 0.624979 O\n0.753314 0.299120 0.088209 O\n0.700880 0.454194 0.088209 O\n0.545806 0.246686 0.088209 O\n0.826388 0.541102 0.325737 O\n0.458898 0.285286 0.325737 O\n0.714714 0.173612 0.325737 O\n0.795943 0.169600 0.050921 O\n0.830400 0.626343 0.050921 O\n0.373657 0.204057 0.050921 O\n0.841987 0.323975 0.582529 O\n0.676025 0.518012 0.582529 O\n0.481988 0.158013 0.582529 O\n0.827268 0.467839 0.686140 O\n0.532161 0.359429 0.686140 O\n0.640571 0.172732 0.686140 O\n0.964406 0.446559 0.783073 O\n0.553441 0.517847 0.783073 O\n0.482153 0.035594 0.783073 O\n0.425110 0.785266 0.943385 O\n0.214734 0.639844 0.943385 O\n0.360156 0.574890 0.943385 O\n0.547462 0.811662 0.706171 O\n0.188338 0.735800 0.706171 O\n0.264200 0.452538 0.706171 O\n0.600492 0.904462 0.984501 O\n0.095538 0.696029 0.984501 O\n0.303971 0.399508 0.984501 O\n0.454852 0.873472 0.442735 O\n0.126528 0.581379 0.442735 O\n0.418621 0.545148 0.442735 O\n0.277397 0.784543 0.351729 O\n0.215457 0.492854 0.351729 O\n0.507146 0.722603 0.351729 O\n0.389350 0.953008 0.251531 O\n0.046992 0.436342 0.251531 O\n0.563658 0.610650 0.251531 O\n",
"nsites": 87,
"nelements": 3,
"elements": [
"Be",
"N",
"O"
],
"chemical_system": "Be-N-O",
"density": 1.8509764853691015,
"density_atomic": 0.07622624779204351,
"volume": 1141.3391386828966,
"volume_molar": 7.900350514994903,
"formula_full": "Be12 N18 O57",
"formula_reduced": "Be4N6O19",
"formula_anonymous": "A4B6C19",
"energy": -596.59601694,
"energy_per_atom": -6.857425482068966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.43701694,
"band_gap": 3.592,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.086000Z",
"spacegroup": 143
},
{
"id": "mp-1035756",
"created_at": "2022-09-04T14:48:08.106420Z",
"structure_string": "Mg14 Fe1 Co1 O16\n1.0\n8.550632 0.000000 0.000000\n0.000000 8.550632 0.000000\n0.000000 0.000000 4.246141\nMg Fe Co O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.252288 0.500000 Mg\n0.000000 0.747712 0.500000 Mg\n0.500000 0.251762 0.500000 Mg\n0.500000 0.748238 0.500000 Mg\n0.252288 0.000000 0.500000 Mg\n0.251762 0.500000 0.500000 Mg\n0.747712 0.000000 0.500000 Mg\n0.748238 0.500000 0.500000 Mg\n0.253305 0.253305 0.000000 Mg\n0.253305 0.746695 0.000000 Mg\n0.746695 0.253305 0.000000 Mg\n0.746695 0.746695 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Co\n0.248604 0.000000 0.000000 O\n0.241694 0.500000 0.000000 O\n0.751396 0.000000 0.000000 O\n0.758306 0.500000 0.000000 O\n0.249505 0.249505 0.500000 O\n0.249505 0.750495 0.500000 O\n0.750495 0.249505 0.500000 O\n0.750495 0.750495 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.248604 0.000000 O\n0.000000 0.751396 0.000000 O\n0.500000 0.241694 0.000000 O\n0.500000 0.758306 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Mg-O",
"density": 3.803219833088675,
"density_atomic": 0.10307637462182452,
"volume": 310.4494130435258,
"volume_molar": 5.842406450648414,
"formula_full": "Mg14 Fe1 Co1 O16",
"formula_reduced": "Mg14FeCoO16",
"formula_anonymous": "ABC14D16",
"energy": -206.53242749,
"energy_per_atom": -6.4541383590625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.64642749,
"band_gap": 1.3279999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.861000Z",
"spacegroup": 123
},
{
"id": "mp-867233",
"created_at": "2022-09-04T14:48:08.106860Z",
"structure_string": "Sc2 Zn1 Ir1\n1.0\n0.000000 3.282257 3.282257\n3.282257 0.000000 3.282257\n3.282257 3.282257 0.000000\nSc Zn Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Zn",
"Ir"
],
"chemical_system": "Ir-Sc-Zn",
"density": 8.160249353964957,
"density_atomic": 0.05656037054920217,
"volume": 70.72089452667886,
"volume_molar": 10.647279537819342,
"formula_full": "Sc2 Zn1 Ir1",
"formula_reduced": "Sc2ZnIr",
"formula_anonymous": "ABC2",
"energy": -25.68694882,
"energy_per_atom": -6.421737205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.68694882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.116000Z",
"spacegroup": 225
},
{
"id": "mp-1190258",
"created_at": "2022-09-04T14:48:08.114926Z",
"structure_string": "Yb12 Pd4\n1.0\n6.513892 0.000000 0.000000\n0.000000 7.569539 0.000000\n0.000000 0.000000 9.694125\nYb Pd\n12 4\ndirect\n0.336588 0.672243 0.066565 Yb\n0.163412 0.172243 0.433435 Yb\n0.663412 0.327757 0.566565 Yb\n0.836588 0.827757 0.933435 Yb\n0.663412 0.327757 0.933435 Yb\n0.836588 0.827757 0.566565 Yb\n0.336588 0.672243 0.433435 Yb\n0.163412 0.172243 0.066565 Yb\n0.859378 0.540106 0.250000 Yb\n0.640622 0.040106 0.250000 Yb\n0.140622 0.459894 0.750000 Yb\n0.359378 0.959894 0.750000 Yb\n0.048785 0.880378 0.250000 Pd\n0.451215 0.380378 0.250000 Pd\n0.951215 0.119622 0.750000 Pd\n0.548785 0.619622 0.750000 Pd\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Yb",
"Pd"
],
"chemical_system": "Pd-Yb",
"density": 8.692517517341484,
"density_atomic": 0.03347351988124587,
"volume": 477.9897679348709,
"volume_molar": 17.990760402147043,
"formula_full": "Yb12 Pd4",
"formula_reduced": "Yb3Pd",
"formula_anonymous": "AB3",
"energy": -47.68033774,
"energy_per_atom": -2.98002110875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.68033774,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.951000Z",
"spacegroup": 62
},
{
"id": "mp-1218245",
"created_at": "2022-09-04T14:48:08.121730Z",
"structure_string": "Sr1 La2 Sc2 O7\n1.0\n2.892714 2.894540 0.000000\n-2.892714 2.894540 0.000000\n0.000000 2.894540 10.440339\nSr La Sc O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.317189 0.317189 0.365621 La\n0.682811 0.682811 0.634378 La\n0.097880 0.097880 0.804240 Sc\n0.902120 0.902120 0.195760 Sc\n0.208198 0.208198 0.583604 O\n0.791802 0.791802 0.416396 O\n0.607663 0.107663 0.784674 O\n0.892337 0.392337 0.215326 O\n0.392337 0.892337 0.215326 O\n0.107663 0.607663 0.784674 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Sr",
"La",
"Sc",
"O"
],
"chemical_system": "La-O-Sc-Sr",
"density": 5.388423895412301,
"density_atomic": 0.06863594173147243,
"volume": 174.83551179275946,
"volume_molar": 8.77403384885531,
"formula_full": "Sr1 La2 Sc2 O7",
"formula_reduced": "SrLa2Sc2O7",
"formula_anonymous": "AB2C2D7",
"energy": -104.01675949,
"energy_per_atom": -8.668063290833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.20775949,
"band_gap": 3.4542,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.756000Z",
"spacegroup": 139
},
{
"id": "mp-665747",
"created_at": "2022-09-04T14:48:08.125116Z",
"structure_string": "Eu4 Ag4\n1.0\n4.776749 0.000000 0.000000\n0.000000 6.239645 0.000000\n0.000000 0.000000 7.997671\nEu Ag\n4 4\ndirect\n0.750000 0.867219 0.821415 Eu\n0.250000 0.367219 0.678585 Eu\n0.750000 0.632781 0.321415 Eu\n0.250000 0.132781 0.178585 Eu\n0.250000 0.625625 0.041562 Ag\n0.750000 0.125625 0.458438 Ag\n0.750000 0.374375 0.958438 Ag\n0.250000 0.874375 0.541562 Ag\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Eu",
"Ag"
],
"chemical_system": "Ag-Eu",
"density": 7.240127625801902,
"density_atomic": 0.03356094256063048,
"volume": 238.37232776008514,
"volume_molar": 17.9438963882511,
"formula_full": "Eu4 Ag4",
"formula_reduced": "EuAg",
"formula_anonymous": "AB",
"energy": -54.93518381,
"energy_per_atom": -6.86689797625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.93518381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.7803217,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.947000Z",
"spacegroup": 62
}
]
}