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=10235",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10233",
"results": [
{
"id": "mp-1217056",
"created_at": "2022-09-04T14:45:26.680303Z",
"structure_string": "U7 V5 Ag3 O35\n1.0\n7.335671 0.000000 0.000000\n0.000000 7.367351 0.000000\n0.000000 0.001040 15.050378\nU V Ag O\n7 5 3 35\ndirect\n0.500000 0.000059 0.276117 U\n0.000000 0.499227 0.724778 U\n0.000000 0.000171 0.856027 U\n0.000000 0.000009 0.142110 U\n0.500000 0.499233 0.998765 U\n0.500000 0.000249 0.562490 U\n0.000000 0.499985 0.437716 U\n0.500000 0.999944 0.056274 V\n0.000000 0.499869 0.943455 V\n0.000000 0.000095 0.632914 V\n0.000000 0.999992 0.367440 V\n0.500000 0.500029 0.500009 V\n0.233463 0.499978 0.207751 Ag\n0.500000 0.769702 0.791664 Ag\n0.766537 0.499978 0.207751 Ag\n0.322431 0.999898 0.133994 O\n0.000000 0.677318 0.866879 O\n0.677569 0.999898 0.133994 O\n0.000000 0.322493 0.866953 O\n0.752417 0.995513 0.850012 O\n0.000000 0.250590 0.151217 O\n0.247583 0.995513 0.850012 O\n0.000000 0.749425 0.151248 O\n0.500000 0.992475 0.685055 O\n0.000000 0.500021 0.311583 O\n0.000000 0.819538 0.707353 O\n0.818410 0.000010 0.292824 O\n0.000000 0.180676 0.707291 O\n0.181590 0.000010 0.292824 O\n0.500000 0.753126 0.274446 O\n0.754465 0.503353 0.725062 O\n0.500000 0.246834 0.274413 O\n0.245535 0.503353 0.725062 O\n0.700748 0.500091 0.436283 O\n0.500000 0.302797 0.562929 O\n0.299252 0.500091 0.436283 O\n0.500000 0.696942 0.563292 O\n0.801333 0.999936 0.569488 O\n0.000000 0.198886 0.429781 O\n0.198667 0.999936 0.569488 O\n0.000000 0.801096 0.429791 O\n0.500000 0.499386 0.125444 O\n0.500000 0.508295 0.876455 O\n0.500000 0.802479 0.994525 O\n0.802254 0.500110 0.006279 O\n0.500000 0.197862 0.995267 O\n0.197746 0.500110 0.006279 O\n0.000000 0.000046 0.002206 O\n0.500000 0.000527 0.433041 O\n0.000000 0.499948 0.565885 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"U",
"V",
"Ag",
"O"
],
"chemical_system": "Ag-O-U-V",
"density": 5.725387907224218,
"density_atomic": 0.061471157383050166,
"volume": 813.3895981237343,
"volume_molar": 9.796693305241918,
"formula_full": "U7 V5 Ag3 O35",
"formula_reduced": "U7V5Ag3O35",
"formula_anonymous": "A3B5C7D35",
"energy": -449.46307621,
"energy_per_atom": -8.9892615242,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -416.91807621,
"band_gap": 1.0793,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.950000Z",
"spacegroup": 6
},
{
"id": "mp-1199143",
"created_at": "2022-09-04T14:45:24.007078Z",
"structure_string": "Nd6 Zn44\n1.0\n-4.455589 4.455589 10.599617\n4.455589 -4.455589 10.599617\n4.455589 4.455589 -10.599617\nNd Zn\n6 44\ndirect\n0.119942 0.119942 0.000000 Nd\n0.869942 0.369942 0.500000 Nd\n0.630058 0.130058 0.500000 Nd\n0.880058 0.880058 0.000000 Nd\n0.250000 0.750000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.571283 0.045725 0.989221 Zn\n0.056505 0.045725 0.474443 Zn\n0.795725 0.821283 0.489221 Zn\n0.332062 0.821283 0.025557 Zn\n0.571283 0.582062 0.525557 Zn\n0.056505 0.582062 0.010779 Zn\n0.795725 0.306505 0.974443 Zn\n0.332062 0.306505 0.510779 Zn\n0.178717 0.204275 0.510779 Zn\n0.693495 0.204275 0.025557 Zn\n0.954275 0.428717 0.010779 Zn\n0.417938 0.428717 0.474443 Zn\n0.178717 0.667938 0.974443 Zn\n0.693495 0.667938 0.489221 Zn\n0.954275 0.943495 0.525557 Zn\n0.417938 0.943495 0.989221 Zn\n0.998297 0.774333 0.776037 Zn\n0.524333 0.248297 0.276037 Zn\n0.972260 0.248297 0.723963 Zn\n0.998297 0.222260 0.223963 Zn\n0.751703 0.475667 0.723963 Zn\n0.225667 0.001703 0.223963 Zn\n0.777740 0.001703 0.776037 Zn\n0.751703 0.027740 0.276037 Zn\n0.257149 0.110248 0.853099 Zn\n0.860248 0.507149 0.353099 Zn\n0.154050 0.507149 0.646901 Zn\n0.257149 0.404050 0.146901 Zn\n0.492851 0.139752 0.646901 Zn\n0.889752 0.742851 0.146901 Zn\n0.595950 0.742851 0.853099 Zn\n0.492851 0.845950 0.353099 Zn\n0.112500 0.462077 0.349577 Zn\n0.212077 0.362500 0.849577 Zn\n0.512923 0.362500 0.150423 Zn\n0.112500 0.762923 0.650423 Zn\n0.637500 0.787923 0.150423 Zn\n0.537923 0.887500 0.650423 Zn\n0.237077 0.887500 0.349577 Zn\n0.637500 0.487077 0.849577 Zn\n0.375000 0.125000 0.750000 Zn\n0.875000 0.625000 0.250000 Zn\n0.375000 0.625000 0.750000 Zn\n0.375000 0.625000 0.250000 Zn\n",
"nsites": 50,
"nelements": 2,
"elements": [
"Nd",
"Zn"
],
"chemical_system": "Nd-Zn",
"density": 7.385169912637931,
"density_atomic": 0.05940316623309842,
"volume": 841.7059758026982,
"volume_molar": 10.137743729634003,
"formula_full": "Nd6 Zn44",
"formula_reduced": "Nd3Zn22",
"formula_anonymous": "A3B22",
"energy": -98.2465547,
"energy_per_atom": -1.964931094,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.2465547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007789,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.002000Z",
"spacegroup": 141
},
{
"id": "mp-1378479",
"created_at": "2022-09-04T14:45:37.315029Z",
"structure_string": "Ta8 Mn4 Zn6 O32\n1.0\n-0.131483 5.694679 -1.624542\n0.070101 0.206751 10.088890\n10.415085 -0.204800 0.014238\nTa Mn Zn O\n8 4 6 32\ndirect\n0.277881 0.229774 0.370249 Ta\n0.277993 0.229735 0.870189 Ta\n0.044766 0.765521 0.388363 Ta\n0.044890 0.765537 0.888400 Ta\n0.729724 0.764774 0.128884 Ta\n0.729718 0.764724 0.628844 Ta\n0.957111 0.238216 0.117771 Ta\n0.957084 0.238204 0.617845 Ta\n0.650319 0.999558 0.873848 Mn\n0.353351 0.996885 0.127963 Mn\n0.650268 0.999645 0.373864 Mn\n0.352954 0.996656 0.628004 Mn\n0.440229 0.571143 0.383406 Zn\n0.440321 0.571170 0.883415 Zn\n0.883192 0.447113 0.357524 Zn\n0.883251 0.447139 0.857527 Zn\n0.543753 0.439802 0.114716 Zn\n0.543754 0.439790 0.614721 Zn\n0.210579 0.132317 0.037437 O\n0.210431 0.132273 0.537415 O\n0.037290 0.865159 0.222639 O\n0.037261 0.865134 0.722662 O\n0.800514 0.872268 0.461743 O\n0.800595 0.872219 0.961728 O\n0.971811 0.134575 0.280486 O\n0.971846 0.134561 0.780491 O\n0.443028 0.107908 0.290689 O\n0.442944 0.107762 0.790671 O\n0.312254 0.888240 0.470930 O\n0.312385 0.888283 0.970973 O\n0.560953 0.893268 0.211072 O\n0.560820 0.893141 0.711008 O\n0.703028 0.113738 0.028185 O\n0.702898 0.113780 0.528258 O\n0.272335 0.344120 0.212147 O\n0.272350 0.344099 0.712155 O\n0.927387 0.664595 0.041581 O\n0.927357 0.664584 0.541541 O\n0.800949 0.364577 0.181648 O\n0.800951 0.364596 0.681689 O\n0.472146 0.617887 0.070079 O\n0.472075 0.617852 0.570070 O\n0.152348 0.613094 0.332415 O\n0.152410 0.613108 0.832440 O\n0.550059 0.386015 0.424828 O\n0.550095 0.385992 0.924822 O\n0.075058 0.341316 0.459621 O\n0.075086 0.341280 0.959601 O\n0.722209 0.652863 0.291020 O\n0.722277 0.652841 0.791019 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ta",
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Ta-Zn",
"density": 7.098357319273027,
"density_atomic": 0.08310872788736177,
"volume": 601.6215296637146,
"volume_molar": 7.246099071762809,
"formula_full": "Ta8 Mn4 Zn6 O32",
"formula_reduced": "Ta4Mn2Zn3O16",
"formula_anonymous": "A2B3C4D16",
"energy": -430.72084294,
"energy_per_atom": -8.6144168588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.06484294000006,
"band_gap": 1.5191,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.357000Z",
"spacegroup": 1
},
{
"id": "mp-1213090",
"created_at": "2022-09-04T14:45:26.993567Z",
"structure_string": "Ho4 Se6 O40\n1.0\n0.000000 -6.946292 0.000000\n-6.179398 3.473146 1.267500\n-0.629983 0.000000 -19.495277\nHo Se O\n4 6 40\ndirect\n0.822049 0.676810 0.606215 Ho\n0.177951 0.323190 0.393785 Ho\n0.145239 0.323190 0.893785 Ho\n0.854761 0.676810 0.106215 Ho\n0.766459 0.586890 0.915398 Se\n0.233541 0.413110 0.084602 Se\n0.179569 0.413110 0.584602 Se\n0.820431 0.586890 0.415398 Se\n0.718413 0.000000 0.750000 Se\n0.281587 0.000000 0.250000 Se\n0.339973 0.611817 0.818252 O\n0.660027 0.388183 0.181748 O\n0.728157 0.388183 0.681748 O\n0.271843 0.611817 0.318252 O\n0.317451 0.696495 0.926708 O\n0.682550 0.303505 0.073292 O\n0.620955 0.303505 0.573292 O\n0.379045 0.696495 0.426708 O\n0.507230 0.400756 0.886740 O\n0.492770 0.599244 0.113260 O\n0.106473 0.599244 0.613260 O\n0.893527 0.400756 0.386740 O\n0.786950 0.708322 0.996571 O\n0.213050 0.291678 0.003429 O\n0.078628 0.291678 0.503429 O\n0.921372 0.708322 0.496571 O\n0.542724 0.934485 0.814271 O\n0.457276 0.065515 0.185729 O\n0.608239 0.065515 0.685729 O\n0.391761 0.934485 0.314271 O\n0.850179 0.766195 0.859899 O\n0.149821 0.233805 0.140101 O\n0.083984 0.233805 0.640101 O\n0.916016 0.766195 0.359899 O\n0.453809 0.537136 0.586520 O\n0.546191 0.462864 0.413480 O\n0.916673 0.462864 0.913480 O\n0.083327 0.537136 0.086520 O\n0.185138 0.009692 0.856540 O\n0.814862 0.990308 0.143460 O\n0.175445 0.990308 0.643460 O\n0.824555 0.009692 0.356540 O\n0.774721 0.971770 0.580362 O\n0.225279 0.028230 0.419638 O\n0.802951 0.028230 0.919638 O\n0.197049 0.971770 0.080362 O\n0.755111 0.795838 0.714030 O\n0.244889 0.204162 0.285970 O\n0.959273 0.204162 0.785970 O\n0.040727 0.795838 0.214030 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ho",
"Se",
"O"
],
"chemical_system": "Ho-O-Se",
"density": 3.4960053232877306,
"density_atomic": 0.05935704344066195,
"volume": 842.3600149489251,
"volume_molar": 10.145621161236264,
"formula_full": "Ho4 Se6 O40",
"formula_reduced": "Ho2Se3O20",
"formula_anonymous": "A2B3C20",
"energy": -276.1743361,
"energy_per_atom": -5.523486722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.6943361,
"band_gap": 0.4312,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.233000Z",
"spacegroup": 15
},
{
"id": "mp-1190639",
"created_at": "2022-09-04T14:45:26.904602Z",
"structure_string": "Cs2 K4 Fe6 P8 Cl2 O28\n1.0\n-5.545894 7.624846 0.090731\n-0.027547 -0.058320 9.835750\n4.930007 7.612641 2.665280\nCs K Fe P Cl O\n2 4 6 8 2 28\ndirect\n0.250006 0.999997 0.250001 Cs\n0.749993 0.000003 0.749999 Cs\n0.971592 0.671048 0.116766 K\n0.471597 0.671042 0.616841 K\n0.028394 0.328979 0.883140 K\n0.528412 0.328963 0.383230 K\n0.749995 0.999950 0.249974 Fe\n0.280360 0.411475 0.110263 Fe\n0.219560 0.588501 0.389723 Fe\n0.249951 0.999959 0.750016 Fe\n0.780433 0.411541 0.610203 Fe\n0.719567 0.588499 0.889795 Fe\n0.075911 0.705455 0.707103 P\n0.575811 0.705540 0.207118 P\n0.924092 0.294417 0.292963 P\n0.424098 0.294520 0.792891 P\n0.909711 0.745759 0.493321 P\n0.409795 0.745743 0.993289 P\n0.090201 0.254289 0.506745 P\n0.590287 0.254271 0.006689 P\n0.999988 0.000009 0.999980 Cl\n0.500009 0.999996 0.500020 Cl\n0.995859 0.806606 0.591493 O\n0.495828 0.806715 0.091434 O\n0.004157 0.193293 0.408560 O\n0.504149 0.193395 0.908493 O\n0.943423 0.619646 0.854912 O\n0.443430 0.619827 0.354894 O\n0.056662 0.380111 0.145102 O\n0.556571 0.380361 0.645095 O\n0.168190 0.807309 0.743849 O\n0.668268 0.807431 0.243707 O\n0.831735 0.192574 0.256298 O\n0.331794 0.192692 0.756154 O\n0.171344 0.608515 0.617560 O\n0.671229 0.608543 0.117567 O\n0.828784 0.391465 0.382402 O\n0.328601 0.391537 0.882410 O\n0.792783 0.621866 0.618733 O\n0.293005 0.621753 0.118727 O\n0.207045 0.378237 0.381287 O\n0.707248 0.378165 0.881242 O\n0.034904 0.690740 0.373046 O\n0.535016 0.690834 0.872975 O\n0.964994 0.309172 0.627020 O\n0.465219 0.309267 0.126977 O\n0.841520 0.872976 0.421896 O\n0.341439 0.872854 0.921852 O\n0.158537 0.127139 0.578161 O\n0.658501 0.127021 0.078084 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Cs",
"K",
"Fe",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-Fe-K-O-P",
"density": 3.2178750653842965,
"density_atomic": 0.06357968885754126,
"volume": 786.4146695028918,
"volume_molar": 9.471799670950588,
"formula_full": "Cs2 K4 Fe6 P8 Cl2 O28",
"formula_reduced": "CsK2Fe3P4ClO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -365.88390262,
"energy_per_atom": -7.317678052400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.88390262,
"band_gap": 3.7684000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.351000Z",
"spacegroup": 2
},
{
"id": "mp-652961",
"created_at": "2022-09-04T14:45:27.047970Z",
"structure_string": "La6 Ga2 Ge10 O32\n1.0\n-4.888958 0.000000 0.000000\n-0.005554 -8.213026 0.000000\n1.183606 0.205445 15.820488\nLa Ga Ge O\n6 2 10 32\ndirect\n0.022274 0.134707 0.249482 La\n0.026919 0.735811 0.454940 La\n0.973081 0.264189 0.545060 La\n0.021330 0.737675 0.035403 La\n0.977726 0.865293 0.750518 La\n0.978670 0.262325 0.964597 La\n0.506364 0.193325 0.743405 Ga\n0.493636 0.806675 0.256595 Ga\n0.520165 0.944408 0.911496 Ge\n0.009743 0.567382 0.243872 Ge\n0.484224 0.944135 0.585649 Ge\n0.478615 0.437867 0.126080 Ge\n0.552997 0.433273 0.361343 Ge\n0.990257 0.432618 0.756128 Ge\n0.515776 0.055865 0.414351 Ge\n0.447003 0.566727 0.638657 Ge\n0.479835 0.055592 0.088504 Ge\n0.521385 0.562133 0.873920 Ge\n0.129013 0.918806 0.594668 O\n0.207165 0.720764 0.186481 O\n0.689940 0.065642 0.663677 O\n0.189122 0.282713 0.692501 O\n0.810878 0.717287 0.307499 O\n0.238356 0.523310 0.546412 O\n0.118749 0.062831 0.094750 O\n0.748460 0.521845 0.961941 O\n0.744902 0.584239 0.147172 O\n0.792835 0.279236 0.813519 O\n0.761644 0.476690 0.453588 O\n0.667974 0.251567 0.109719 O\n0.870987 0.081194 0.405332 O\n0.551082 0.854427 0.481635 O\n0.713908 0.417957 0.658219 O\n0.310060 0.934358 0.336323 O\n0.546489 0.864627 0.033266 O\n0.795776 0.393420 0.282600 O\n0.448918 0.145573 0.518365 O\n0.453511 0.135373 0.966734 O\n0.332026 0.748433 0.890281 O\n0.604361 0.992355 0.196681 O\n0.204224 0.606580 0.717400 O\n0.255098 0.415761 0.852828 O\n0.762502 0.607533 0.796596 O\n0.395639 0.007645 0.803319 O\n0.371312 0.244866 0.360746 O\n0.286092 0.582043 0.341781 O\n0.881251 0.937169 0.905250 O\n0.237498 0.392467 0.203404 O\n0.251540 0.478155 0.038059 O\n0.628688 0.755134 0.639254 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"La",
"Ga",
"Ge",
"O"
],
"chemical_system": "Ga-Ge-La-O",
"density": 5.780287675585783,
"density_atomic": 0.07871012908855157,
"volume": 635.2422563523978,
"volume_molar": 7.651036568908289,
"formula_full": "La6 Ga2 Ge10 O32",
"formula_reduced": "La3GaGe5O16",
"formula_anonymous": "AB3C5D16",
"energy": -376.93796728,
"energy_per_atom": -7.5387593456,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.95396728,
"band_gap": 3.3745,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024774,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.208000Z",
"spacegroup": 2
},
{
"id": "mp-684820",
"created_at": "2022-09-04T14:45:31.288708Z",
"structure_string": "Ba6 La4 Ti6 Cr4 O30\n1.0\n-0.000003 0.000413 5.675130\n7.985224 -0.000004 -0.000004\n-0.000008 14.040744 2.838590\nBa La Ti Cr O\n6 4 6 4 30\ndirect\n0.400000 0.000002 0.200000 Ba\n0.399996 0.500000 0.200000 Ba\n0.001695 0.999999 0.996500 Ba\n0.001694 0.500005 0.996503 Ba\n0.798303 0.000011 0.403509 Ba\n0.798305 0.499998 0.403508 Ba\n0.196809 0.499985 0.606388 La\n0.196843 0.999997 0.606385 La\n0.603162 0.999993 0.793622 La\n0.603149 0.500010 0.793619 La\n0.899994 0.250003 0.200001 Ti\n0.899995 0.750004 0.200003 Ti\n0.502521 0.250001 0.994861 Ti\n0.502520 0.750000 0.994863 Ti\n0.297485 0.250001 0.405144 Ti\n0.297488 0.750000 0.405141 Ti\n0.699064 0.749995 0.601903 Cr\n0.100953 0.249998 0.798083 Cr\n0.699055 0.250003 0.601926 Cr\n0.100949 0.750001 0.798079 Cr\n0.899983 0.499999 0.200001 O\n0.899981 0.999999 0.200001 O\n0.105744 0.999998 0.788538 O\n0.105749 0.500000 0.788538 O\n0.694268 0.000000 0.611482 O\n0.694274 0.499998 0.611483 O\n0.900004 0.250002 0.699998 O\n0.899992 0.750000 0.699997 O\n0.399987 0.249995 0.699994 O\n0.399994 0.749996 0.699992 O\n0.504067 0.999999 0.991956 O\n0.504063 0.500001 0.991955 O\n0.295945 0.000003 0.408079 O\n0.295942 0.499999 0.408080 O\n0.701863 0.250001 0.097972 O\n0.701861 0.749999 0.097970 O\n0.098131 0.249999 0.302019 O\n0.098131 0.750000 0.302016 O\n0.599726 0.250002 0.302007 O\n0.599729 0.750000 0.302005 O\n0.200263 0.250000 0.097981 O\n0.200264 0.750001 0.097980 O\n0.482309 0.250004 0.506177 O\n0.482311 0.750000 0.506170 O\n0.317729 0.249996 0.893805 O\n0.317727 0.749999 0.893803 O\n0.011499 0.250002 0.506170 O\n0.011505 0.750003 0.506164 O\n0.788488 0.250000 0.893818 O\n0.788491 0.750000 0.893817 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ba",
"La",
"Ti",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-La-O-Ti",
"density": 6.145364882585441,
"density_atomic": 0.07858205016215052,
"volume": 636.2776218847339,
"volume_molar": 7.6635068028558475,
"formula_full": "Ba6 La4 Ti6 Cr4 O30",
"formula_reduced": "Ba3La2Ti3Cr2O15",
"formula_anonymous": "A2B2C3D3E15",
"energy": -432.99065366,
"energy_per_atom": -8.6598130732,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.38465366,
"band_gap": 1.5316,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.002702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.605000Z",
"spacegroup": 65
},
{
"id": "mp-23772",
"created_at": "2022-09-04T14:44:13.997718Z",
"structure_string": "Tb2 Ag6 H12 C12 N12 O6\n1.0\n3.387824 -5.867884 0.000000\n3.387824 5.867884 0.000000\n0.000000 0.000000 18.430719\nTb Ag H C N O\n2 6 12 12 12 6\ndirect\n0.000000 0.000000 0.750000 Tb\n0.000000 0.000000 0.250000 Tb\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.446481 0.446481 0.792468 H\n0.553519 0.000000 0.792468 H\n0.000000 0.553519 0.792468 H\n0.000000 0.446481 0.292468 H\n0.553519 0.000000 0.707532 H\n0.553519 0.553519 0.292468 H\n0.446481 0.000000 0.292468 H\n0.553519 0.553519 0.207532 H\n0.000000 0.446481 0.207532 H\n0.000000 0.553519 0.707532 H\n0.446481 0.446481 0.707532 H\n0.446481 0.000000 0.207532 H\n0.653672 0.653672 0.903663 C\n0.346328 0.000000 0.903663 C\n0.000000 0.346328 0.903663 C\n0.000000 0.653672 0.403663 C\n0.346328 0.000000 0.596337 C\n0.653672 0.000000 0.403663 C\n0.000000 0.653672 0.096337 C\n0.346328 0.346328 0.096337 C\n0.653672 0.000000 0.096337 C\n0.653672 0.653672 0.596337 C\n0.000000 0.346328 0.596337 C\n0.346328 0.346328 0.403663 C\n0.743626 0.743626 0.849325 N\n0.743626 0.743626 0.650675 N\n0.000000 0.256374 0.849325 N\n0.000000 0.743626 0.349325 N\n0.256374 0.000000 0.650675 N\n0.256374 0.256374 0.349325 N\n0.743626 0.000000 0.349325 N\n0.256374 0.256374 0.150675 N\n0.743626 0.000000 0.150675 N\n0.000000 0.256374 0.650675 N\n0.000000 0.743626 0.150675 N\n0.256374 0.000000 0.849325 N\n0.639804 0.639804 0.250000 O\n0.000000 0.360196 0.250000 O\n0.000000 0.639804 0.750000 O\n0.360196 0.360196 0.750000 O\n0.360196 0.000000 0.250000 O\n0.639804 0.000000 0.750000 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Tb",
"Ag",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-O-Tb",
"density": 3.1393318551963447,
"density_atomic": 0.06823314208999416,
"volume": 732.7817314063292,
"volume_molar": 8.825829465770855,
"formula_full": "Tb2 Ag6 H12 C12 N12 O6",
"formula_reduced": "TbAg3H6C6(N2O)3",
"formula_anonymous": "AB3C3D6E6F6",
"energy": -331.33969764,
"energy_per_atom": -6.6267939528,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.88569764,
"band_gap": 2.5225,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.41e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.962000Z",
"spacegroup": 193
},
{
"id": "mp-561255",
"created_at": "2022-09-04T14:44:14.638849Z",
"structure_string": "Zn2 Bi12 P4 O28 F4\n1.0\n2.851148 8.502479 0.000000\n-2.851148 8.502479 0.000000\n0.000000 5.482873 15.991370\nZn Bi P O F\n2 12 4 28 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.269744 0.139535 0.828532 Bi\n0.860465 0.730256 0.671468 Bi\n0.455160 0.672215 0.330322 Bi\n0.730256 0.860465 0.171468 Bi\n0.139535 0.269744 0.328532 Bi\n0.973357 0.821401 0.825041 Bi\n0.672215 0.455160 0.830322 Bi\n0.327785 0.544840 0.169678 Bi\n0.544840 0.327785 0.669678 Bi\n0.178599 0.026643 0.674959 Bi\n0.026643 0.178599 0.174959 Bi\n0.821401 0.973357 0.325041 Bi\n0.388738 0.356569 0.990710 P\n0.611262 0.643431 0.009290 P\n0.643431 0.611262 0.509290 P\n0.356569 0.388738 0.490710 P\n0.343428 0.832992 0.051171 O\n0.868939 0.472823 0.242710 O\n0.624211 0.228040 0.454631 O\n0.635563 0.688204 0.913416 O\n0.967920 0.893575 0.111901 O\n0.131061 0.527177 0.757290 O\n0.815782 0.184218 0.750000 O\n0.228040 0.624211 0.954631 O\n0.364437 0.311796 0.086584 O\n0.641610 0.021748 0.759366 O\n0.032080 0.106425 0.888099 O\n0.375789 0.771960 0.545369 O\n0.472823 0.868939 0.742710 O\n0.688204 0.635563 0.413416 O\n0.527177 0.131061 0.257290 O\n0.167008 0.656572 0.448829 O\n0.978252 0.358390 0.740634 O\n0.771960 0.375789 0.045369 O\n0.893575 0.967920 0.611901 O\n0.832992 0.343428 0.551171 O\n0.656572 0.167008 0.948829 O\n0.021748 0.641610 0.259366 O\n0.106425 0.032080 0.388099 O\n0.358390 0.978252 0.240634 O\n0.184218 0.815782 0.250000 O\n0.298762 0.701238 0.750000 O\n0.311796 0.364437 0.586584 O\n0.701238 0.298762 0.250000 O\n0.691275 0.727218 0.537367 F\n0.727218 0.691275 0.037367 F\n0.272782 0.308725 0.962633 F\n0.308725 0.272782 0.462633 F\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Zn",
"Bi",
"P",
"O",
"F"
],
"chemical_system": "Bi-F-O-P-Zn",
"density": 7.038753325735663,
"density_atomic": 0.0644894996160216,
"volume": 775.3200179518548,
"volume_molar": 9.338172564303592,
"formula_full": "Zn2 Bi12 P4 O28 F4",
"formula_reduced": "ZnBi6P2(O7F)2",
"formula_anonymous": "AB2C2D6E14",
"energy": -322.02518586,
"energy_per_atom": -6.4405037172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.94118586,
"band_gap": 2.6349,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.137000Z",
"spacegroup": 15
},
{
"id": "mp-1223720",
"created_at": "2022-09-04T14:44:18.274688Z",
"structure_string": "K2 Fe2 As6 H14 O26\n1.0\n4.749037 0.000000 -0.397347\n0.000000 8.735613 0.000000\n0.038441 0.000000 14.258954\nK Fe As H O\n2 2 6 14 26\ndirect\n0.127512 0.006450 0.512591 K\n0.627512 0.993550 0.012591 K\n0.250725 0.227147 0.749335 Fe\n0.750725 0.772853 0.249335 Fe\n0.749515 0.965221 0.748712 As\n0.249515 0.034779 0.248712 As\n0.707684 0.354690 0.601758 As\n0.296371 0.654462 0.396402 As\n0.796371 0.345538 0.896402 As\n0.207684 0.645310 0.101758 As\n0.484652 0.770364 0.805981 H\n0.514178 0.229358 0.192220 H\n0.014178 0.770642 0.692220 H\n0.984652 0.229636 0.305981 H\n0.408583 0.325735 0.469853 H\n0.606327 0.663053 0.526810 H\n0.106327 0.336947 0.026810 H\n0.908583 0.674265 0.969853 H\n0.349805 0.582664 0.710431 H\n0.649912 0.415711 0.289118 H\n0.149912 0.584289 0.789118 H\n0.849805 0.417336 0.210431 H\n0.023341 0.497156 0.484554 H\n0.523341 0.502844 0.984554 H\n0.478801 0.392464 0.686364 O\n0.528761 0.607077 0.316236 O\n0.028761 0.392923 0.816236 O\n0.978801 0.607536 0.186364 O\n0.534488 0.251801 0.505955 O\n0.461124 0.739160 0.498138 O\n0.961124 0.260840 0.998138 O\n0.034488 0.748199 0.005955 O\n0.249150 0.656603 0.749210 O\n0.749150 0.343397 0.249210 O\n0.974713 0.230255 0.634732 O\n0.026683 0.777001 0.366572 O\n0.526683 0.222999 0.866572 O\n0.474713 0.769745 0.134732 O\n0.473308 0.058346 0.690924 O\n0.516014 0.936638 0.308047 O\n0.016014 0.063362 0.808047 O\n0.973308 0.941654 0.190924 O\n0.823397 0.522815 0.557624 O\n0.166818 0.477916 0.432631 O\n0.666818 0.522084 0.932631 O\n0.323397 0.477185 0.057624 O\n0.634280 0.842160 0.835453 O\n0.374357 0.153245 0.161452 O\n0.874357 0.846755 0.661452 O\n0.134280 0.157840 0.335453 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"K",
"Fe",
"As",
"H",
"O"
],
"chemical_system": "As-Fe-H-K-O",
"density": 3.001581252396905,
"density_atomic": 0.08450559164846355,
"volume": 591.676823091139,
"volume_molar": 7.126322226168916,
"formula_full": "K2 Fe2 As6 H14 O26",
"formula_reduced": "KFeAs3H7O13",
"formula_anonymous": "ABC3D7E13",
"energy": -302.15824925000004,
"energy_per_atom": -6.043164985000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.78424925,
"band_gap": 2.8787,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9989201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.554000Z",
"spacegroup": 7
},
{
"id": "mp-40160",
"created_at": "2022-09-04T14:44:07.322866Z",
"structure_string": "Ba10 Ta10 N9 O21\n1.0\n4.131576 0.000000 0.000000\n0.000000 4.137899 0.000000\n0.000000 0.000000 41.513117\nBa Ta N O\n10 10 9 21\ndirect\n0.000000 0.000000 0.798465 Ba\n0.000000 0.000000 0.900285 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.201535 Ba\n0.000000 0.000000 0.300318 Ba\n0.000000 0.000000 0.599930 Ba\n0.000000 0.000000 0.099715 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.400070 Ba\n0.000000 0.000000 0.699682 Ba\n0.500000 0.500000 0.852586 Ta\n0.500000 0.500000 0.048807 Ta\n0.500000 0.500000 0.951193 Ta\n0.500000 0.500000 0.147414 Ta\n0.500000 0.500000 0.349948 Ta\n0.500000 0.500000 0.249665 Ta\n0.500000 0.500000 0.550004 Ta\n0.500000 0.500000 0.449996 Ta\n0.500000 0.500000 0.750335 Ta\n0.500000 0.500000 0.650052 Ta\n0.500000 0.500000 0.000000 N\n0.500000 0.500000 0.898888 N\n0.500000 0.500000 0.101112 N\n0.500000 0.000000 0.350012 N\n0.500000 0.000000 0.450015 N\n0.500000 0.000000 0.549985 N\n0.500000 0.000000 0.249782 N\n0.500000 0.000000 0.649988 N\n0.500000 0.000000 0.750218 N\n0.000000 0.500000 0.848855 O\n0.000000 0.500000 0.949793 O\n0.000000 0.500000 0.050207 O\n0.000000 0.500000 0.151145 O\n0.000000 0.500000 0.350028 O\n0.000000 0.500000 0.450016 O\n0.000000 0.500000 0.549984 O\n0.000000 0.500000 0.649972 O\n0.500000 0.000000 0.849365 O\n0.500000 0.500000 0.799464 O\n0.500000 0.000000 0.050172 O\n0.500000 0.500000 0.200536 O\n0.500000 0.000000 0.949828 O\n0.500000 0.500000 0.400042 O\n0.500000 0.500000 0.300124 O\n0.500000 0.000000 0.150635 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.599958 O\n0.500000 0.500000 0.699876 O\n0.000000 0.500000 0.250085 O\n0.000000 0.500000 0.749915 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ba",
"Ta",
"N",
"O"
],
"chemical_system": "Ba-N-O-Ta",
"density": 8.527886417981325,
"density_atomic": 0.0704513028534286,
"volume": 709.710083062952,
"volume_molar": 8.547948037992779,
"formula_full": "Ba10 Ta10 N9 O21",
"formula_reduced": "Ba10Ta10(N3O7)3",
"formula_anonymous": "A9B10C10D21",
"energy": -452.7302779699999,
"energy_per_atom": -9.054605559399999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.05427796999993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0489158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.923000Z",
"spacegroup": 47
},
{
"id": "mp-1224065",
"created_at": "2022-09-04T14:44:14.046853Z",
"structure_string": "K4 Mn2 H16 S4 O24\n1.0\n7.789548 0.000000 0.000000\n1.657411 7.614589 0.000000\n0.697045 0.548890 10.017882\nK Mn H S O\n4 2 16 4 24\ndirect\n0.093466 0.568169 0.251679 K\n0.565849 0.097037 0.244518 K\n0.906917 0.431492 0.750598 K\n0.436188 0.903204 0.751597 K\n0.000336 0.999331 0.999148 Mn\n0.498088 0.499292 0.499235 Mn\n0.913997 0.944737 0.724890 H\n0.073158 0.067362 0.273728 H\n0.935849 0.943769 0.282221 H\n0.062696 0.055519 0.717278 H\n0.178372 0.662796 0.611655 H\n0.668815 0.175420 0.615083 H\n0.821236 0.333561 0.386195 H\n0.334020 0.820300 0.385263 H\n0.276973 0.553502 0.732319 H\n0.552281 0.275741 0.732084 H\n0.722215 0.447354 0.267780 H\n0.448303 0.721718 0.267667 H\n0.230893 0.656921 0.961577 H\n0.656552 0.231531 0.961555 H\n0.769254 0.343313 0.038465 H\n0.343590 0.768512 0.038731 H\n0.796112 0.784232 0.523055 S\n0.210833 0.204309 0.471082 S\n0.294534 0.295481 0.954271 S\n0.705473 0.704544 0.045079 S\n0.217884 0.469334 0.884854 O\n0.469437 0.218701 0.885339 O\n0.781961 0.530563 0.114687 O\n0.530824 0.781412 0.113586 O\n0.317611 0.319296 0.095317 O\n0.682981 0.680422 0.903860 O\n0.995451 0.986532 0.779872 O\n0.008148 0.006791 0.219095 O\n0.826414 0.825974 0.059662 O\n0.173824 0.173895 0.939558 O\n0.228273 0.771932 0.000183 O\n0.772284 0.228422 0.999259 O\n0.332049 0.327954 0.433249 O\n0.664279 0.672827 0.565015 O\n0.296870 0.624040 0.648199 O\n0.622991 0.294754 0.647661 O\n0.702154 0.376878 0.351837 O\n0.376141 0.700934 0.350753 O\n0.974180 0.683178 0.554376 O\n0.750249 0.945744 0.601706 O\n0.036430 0.281724 0.417468 O\n0.285316 0.035736 0.406774 O\n0.791014 0.831670 0.376991 O\n0.194936 0.175440 0.619048 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"K",
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-K-Mn-O-S",
"density": 2.220679778660774,
"density_atomic": 0.08414636649366297,
"volume": 594.202721798635,
"volume_molar": 7.156744861293001,
"formula_full": "K4 Mn2 H16 S4 O24",
"formula_reduced": "K2MnH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
"energy": -299.68027365,
"energy_per_atom": -5.993605473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.85627365,
"band_gap": 4.4676,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0060044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.542000Z",
"spacegroup": 1
}
]
}