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=10226",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10224",
"results": [
{
"id": "mp-757398",
"created_at": "2022-09-04T14:48:19.502791Z",
"structure_string": "Na2 Mn2 P4 H20 N2 O20\n1.0\n8.212038 5.089984 0.000000\n-8.212038 5.089984 0.000000\n0.000000 1.367886 5.460036\nNa Mn P H N O\n2 2 4 20 2 20\ndirect\n0.220790 0.098679 0.651444 Na\n0.098679 0.220790 0.151444 Na\n0.450410 0.940277 0.880096 Mn\n0.940277 0.450410 0.380096 Mn\n0.719702 0.293460 0.960009 P\n0.860649 0.113130 0.750315 P\n0.293460 0.719702 0.460009 P\n0.113130 0.860649 0.250315 P\n0.923575 0.846956 0.797518 H\n0.846956 0.923575 0.297518 H\n0.894160 0.679512 0.984270 H\n0.901059 0.686318 0.678306 H\n0.679512 0.894160 0.484270 H\n0.744807 0.683208 0.854560 H\n0.686318 0.901059 0.178306 H\n0.683208 0.744807 0.354560 H\n0.483880 0.656840 0.781155 H\n0.656840 0.483880 0.281155 H\n0.610436 0.484454 0.551836 H\n0.484454 0.610436 0.051836 H\n0.409142 0.389518 0.907549 H\n0.574484 0.225166 0.570018 H\n0.389518 0.409142 0.407549 H\n0.122039 0.507472 0.874844 H\n0.391334 0.220054 0.995492 H\n0.225166 0.574484 0.070018 H\n0.507472 0.122039 0.374844 H\n0.220054 0.391334 0.495492 H\n0.866646 0.723692 0.828364 N\n0.723692 0.866646 0.328364 N\n0.692207 0.974260 0.787081 O\n0.974260 0.692207 0.287081 O\n0.218721 0.920041 0.993253 O\n0.523803 0.598725 0.889486 O\n0.402173 0.766896 0.643513 O\n0.846135 0.224694 0.943503 O\n0.737920 0.381340 0.699810 O\n0.920041 0.218721 0.493253 O\n0.973738 0.060010 0.841386 O\n0.598725 0.523803 0.389486 O\n0.766896 0.402173 0.143513 O\n0.224694 0.846135 0.443503 O\n0.381340 0.737920 0.199810 O\n0.060010 0.973738 0.341386 O\n0.341317 0.275972 0.914018 O\n0.150704 0.553457 0.556194 O\n0.484983 0.127396 0.550867 O\n0.275972 0.341317 0.414018 O\n0.553457 0.150704 0.056194 O\n0.127396 0.484983 0.050867 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Na",
"Mn",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-Mn-N-Na-O-P",
"density": 2.35706467218989,
"density_atomic": 0.10954110939316532,
"volume": 456.4496404773466,
"volume_molar": 5.497607969611949,
"formula_full": "Na2 Mn2 P4 H20 N2 O20",
"formula_reduced": "NaMnP2H10NO10",
"formula_anonymous": "ABCD2E10F10",
"energy": -312.11411434,
"energy_per_atom": -6.2422822868,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.31611434,
"band_gap": 2.5922,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9998053,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:08.357000Z",
"spacegroup": 9
},
{
"id": "mp-582735",
"created_at": "2022-09-04T14:48:15.106851Z",
"structure_string": "Yb16 Cl34\n1.0\n3.283821 27.214966 0.000000\n-3.283821 27.214966 0.000000\n0.000000 0.745136 6.839635\nYb Cl\n16 34\ndirect\n0.991099 0.439607 0.362504 Yb\n0.252940 0.808165 0.428852 Yb\n0.684757 0.131516 0.038601 Yb\n0.623352 0.070316 0.687352 Yb\n0.747060 0.191835 0.571148 Yb\n0.808165 0.252940 0.928852 Yb\n0.560393 0.008901 0.137496 Yb\n0.008901 0.560393 0.637496 Yb\n0.929684 0.376648 0.812648 Yb\n0.315243 0.868484 0.961399 Yb\n0.376648 0.929684 0.312648 Yb\n0.191835 0.747060 0.071148 Yb\n0.070316 0.623352 0.187352 Yb\n0.439607 0.991099 0.862504 Yb\n0.868484 0.315243 0.461399 Yb\n0.131516 0.684757 0.538601 Yb\n0.673446 0.486368 0.817532 Cl\n0.579162 0.369325 0.923098 Cl\n0.933729 0.822651 0.860168 Cl\n0.996129 0.882413 0.804199 Cl\n0.882413 0.996129 0.304199 Cl\n0.765739 0.867152 0.426646 Cl\n0.226105 0.263642 0.610946 Cl\n0.867152 0.765739 0.926646 Cl\n0.420838 0.630675 0.076902 Cl\n0.719484 0.555764 0.491184 Cl\n0.242632 0.365374 0.307361 Cl\n0.326554 0.513632 0.182468 Cl\n0.757368 0.634626 0.692639 Cl\n0.003871 0.117587 0.195801 Cl\n0.263642 0.226105 0.110946 Cl\n0.630675 0.420838 0.576902 Cl\n0.117587 0.003871 0.695801 Cl\n0.555764 0.719484 0.991184 Cl\n0.365374 0.242632 0.807361 Cl\n0.058302 0.941698 0.750000 Cl\n0.634626 0.757368 0.192639 Cl\n0.486368 0.673446 0.317532 Cl\n0.444236 0.280516 0.008816 Cl\n0.132848 0.234261 0.073354 Cl\n0.513632 0.326554 0.682468 Cl\n0.773895 0.736358 0.389054 Cl\n0.369325 0.579162 0.423098 Cl\n0.736358 0.773895 0.889054 Cl\n0.822651 0.933729 0.360168 Cl\n0.234261 0.132848 0.573354 Cl\n0.941698 0.058302 0.250000 Cl\n0.280516 0.444236 0.508816 Cl\n0.066271 0.177349 0.139832 Cl\n0.177349 0.066271 0.639832 Cl\n",
"nsites": 50,
"nelements": 2,
"elements": [
"Yb",
"Cl"
],
"chemical_system": "Cl-Yb",
"density": 5.3979810614048445,
"density_atomic": 0.04089967064116087,
"volume": 1222.503732088265,
"volume_molar": 14.72417910852172,
"formula_full": "Yb16 Cl34",
"formula_reduced": "Yb8Cl17",
"formula_anonymous": "A8B17",
"energy": -224.55413541,
"energy_per_atom": -4.4910827081999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.67813541,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.325578,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:42.191000Z",
"spacegroup": 15
},
{
"id": "mp-1195884",
"created_at": "2022-09-04T14:48:21.648169Z",
"structure_string": "K4 Nd2 N10 O34\n1.0\n0.000000 6.130210 10.754606\n5.654712 0.000000 10.754606\n5.654712 6.130210 0.000000\nK Nd N O\n4 2 10 34\ndirect\n0.574176 0.719857 0.892740 K\n0.892740 0.813227 0.574176 K\n0.436773 0.357260 0.530143 K\n0.530143 0.675824 0.436773 K\n0.247293 0.252707 0.247293 Nd\n0.997293 0.002707 0.997293 Nd\n0.042818 0.438929 0.583503 N\n0.583503 0.934750 0.042818 N\n0.315250 0.666497 0.811071 N\n0.811071 0.207182 0.315250 N\n0.912426 0.436070 0.173133 N\n0.173133 0.478371 0.912426 N\n0.771629 0.076867 0.813930 N\n0.813930 0.337574 0.771629 N\n0.503731 0.996269 0.503731 N\n0.253731 0.746269 0.253731 N\n0.109313 0.292199 0.580137 O\n0.580137 0.018351 0.109313 O\n0.231649 0.669863 0.957801 O\n0.957801 0.140687 0.231649 O\n0.088419 0.492964 0.446159 O\n0.446159 0.972458 0.088419 O\n0.277542 0.803841 0.757036 O\n0.757036 0.161581 0.277542 O\n0.938627 0.528762 0.709332 O\n0.709332 0.823279 0.938627 O\n0.426721 0.540668 0.721238 O\n0.721238 0.311373 0.426721 O\n0.910620 0.470078 0.304879 O\n0.304879 0.314423 0.910620 O\n0.935577 0.945121 0.779922 O\n0.779922 0.339380 0.935577 O\n0.059889 0.314476 0.083168 O\n0.083168 0.542466 0.059889 O\n0.707534 0.166832 0.935524 O\n0.935524 0.190111 0.707534 O\n0.775937 0.518405 0.135187 O\n0.135187 0.570470 0.775937 O\n0.679530 0.114813 0.731595 O\n0.731595 0.474063 0.679530 O\n0.453535 0.137811 0.446996 O\n0.446996 0.961657 0.453535 O\n0.288343 0.803004 0.112189 O\n0.112189 0.796465 0.288343 O\n0.605595 0.894405 0.605595 O\n0.355595 0.644405 0.355595 O\n0.178165 0.086398 0.374721 O\n0.374721 0.360717 0.178165 O\n0.889283 0.875279 0.163602 O\n0.163602 0.071835 0.889283 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"K",
"Nd",
"N",
"O"
],
"chemical_system": "K-N-Nd-O",
"density": 2.514220616775728,
"density_atomic": 0.06705939967405175,
"volume": 745.6076291024002,
"volume_molar": 8.980308188369053,
"formula_full": "K4 Nd2 N10 O34",
"formula_reduced": "K2NdN5O17",
"formula_anonymous": "AB2C5D17",
"energy": -324.47172134,
"energy_per_atom": -6.4894344268,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.11372134,
"band_gap": 0.4090999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9970478,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:53.402000Z",
"spacegroup": 43
},
{
"id": "mp-1202925",
"created_at": "2022-09-04T14:48:21.526809Z",
"structure_string": "Sb4 H10 C6 S2 Cl12 O10 F6\n1.0\n14.480530 0.000000 0.000000\n0.000000 7.069092 0.000000\n0.000000 2.615496 9.694213\nSb H C S Cl O F\n4 10 6 2 12 10 6\ndirect\n0.361270 0.660260 0.727167 Sb\n0.861270 0.339740 0.272833 Sb\n0.638730 0.339740 0.272833 Sb\n0.138730 0.660260 0.727167 Sb\n0.311512 0.132483 0.660408 H\n0.811512 0.867517 0.339592 H\n0.688488 0.867517 0.339592 H\n0.188488 0.132483 0.660408 H\n0.250000 0.301766 0.426875 H\n0.750000 0.698234 0.573125 H\n0.188044 0.087550 0.419151 H\n0.688044 0.912450 0.580849 H\n0.811956 0.912450 0.580849 H\n0.311956 0.087550 0.419151 H\n0.250000 0.080044 0.616797 C\n0.750000 0.919956 0.383203 C\n0.250000 0.140710 0.461070 C\n0.750000 0.859290 0.538930 C\n0.250000 0.915846 0.078812 C\n0.750000 0.084154 0.921188 C\n0.250000 0.678188 0.026302 S\n0.750000 0.321812 0.973698 S\n0.384754 0.641322 0.500325 Cl\n0.884754 0.358678 0.499675 Cl\n0.615246 0.358678 0.499675 Cl\n0.115246 0.641322 0.500325 Cl\n0.458323 0.400057 0.830654 Cl\n0.958323 0.599943 0.169346 Cl\n0.541677 0.599943 0.169346 Cl\n0.041677 0.400057 0.830654 Cl\n0.470073 0.908333 0.716647 Cl\n0.970073 0.091667 0.283353 Cl\n0.529927 0.091667 0.283353 Cl\n0.029927 0.908333 0.716647 Cl\n0.250000 0.864552 0.672675 O\n0.750000 0.135448 0.327325 O\n0.250000 0.492940 0.762338 O\n0.750000 0.507060 0.237662 O\n0.335638 0.695092 0.940322 O\n0.835638 0.304908 0.059678 O\n0.664362 0.304908 0.059678 O\n0.164362 0.695092 0.940322 O\n0.250000 0.524774 0.151241 O\n0.750000 0.475226 0.848759 O\n0.250000 0.069450 0.966660 F\n0.750000 0.930550 0.033340 F\n0.325961 0.922520 0.154986 F\n0.825961 0.077480 0.845014 F\n0.674039 0.077480 0.845014 F\n0.174039 0.922520 0.154986 F\n",
"nsites": 50,
"nelements": 7,
"elements": [
"Sb",
"H",
"C",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.230138996156349,
"density_atomic": 0.05038593883092134,
"volume": 992.3403465356392,
"volume_molar": 11.952026497329594,
"formula_full": "Sb4 H10 C6 S2 Cl12 O10 F6",
"formula_reduced": "Sb2H5C3SCl6O5F3",
"formula_anonymous": "AB2C3D3E5F5G6",
"energy": -256.20536394,
"energy_per_atom": -5.1241072787999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.19536394,
"band_gap": 2.6963,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:57.661000Z",
"spacegroup": 11
},
{
"id": "mp-696127",
"created_at": "2022-09-04T14:48:15.028988Z",
"structure_string": "Li20 Ge2 P4 Se24\n1.0\n9.287435 0.000000 0.000000\n0.000000 9.287435 0.000000\n0.000000 0.000000 13.368956\nLi Ge P Se\n20 2 4 24\ndirect\n0.230281 0.273591 0.294890 Li\n0.769719 0.726409 0.294890 Li\n0.273591 0.769719 0.794890 Li\n0.726409 0.230281 0.794890 Li\n0.230281 0.726409 0.294890 Li\n0.769719 0.273591 0.294890 Li\n0.273591 0.230281 0.794890 Li\n0.726409 0.769719 0.794890 Li\n0.000000 0.000000 0.941117 Li\n0.000000 0.000000 0.441117 Li\n0.500000 0.500000 0.546868 Li\n0.500000 0.500000 0.046868 Li\n0.258940 0.726181 0.035718 Li\n0.741060 0.273819 0.035718 Li\n0.273819 0.258940 0.535718 Li\n0.726181 0.741060 0.535718 Li\n0.273819 0.741060 0.535718 Li\n0.726181 0.258940 0.535718 Li\n0.258940 0.273819 0.035718 Li\n0.741060 0.726181 0.035718 Li\n0.500000 0.500000 0.801220 Ge\n0.500000 0.500000 0.301220 Ge\n0.000000 0.000000 0.685374 P\n0.000000 0.000000 0.185374 P\n0.000000 0.500000 0.503824 P\n0.500000 0.000000 0.003824 P\n0.000000 0.699485 0.409448 Se\n0.000000 0.300515 0.409448 Se\n0.300515 0.000000 0.909448 Se\n0.699485 0.000000 0.909448 Se\n0.500000 0.193948 0.101292 Se\n0.500000 0.806052 0.101292 Se\n0.193948 0.500000 0.601292 Se\n0.806052 0.500000 0.601292 Se\n0.000000 0.798289 0.092834 Se\n0.000000 0.201711 0.092834 Se\n0.201711 0.000000 0.592834 Se\n0.798289 0.000000 0.592834 Se\n0.500000 0.285498 0.402976 Se\n0.500000 0.714502 0.402976 Se\n0.285498 0.500000 0.902976 Se\n0.714502 0.500000 0.902976 Se\n0.000000 0.197320 0.779199 Se\n0.000000 0.802680 0.779199 Se\n0.802680 0.000000 0.279199 Se\n0.197320 0.000000 0.279199 Se\n0.500000 0.709756 0.697435 Se\n0.500000 0.290244 0.697435 Se\n0.709756 0.500000 0.197435 Se\n0.290244 0.500000 0.197435 Se\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Li",
"Ge",
"P",
"Se"
],
"chemical_system": "Ge-Li-P-Se",
"density": 3.3163516601526757,
"density_atomic": 0.043359167571818985,
"volume": 1153.1586697826085,
"volume_molar": 13.888967656090454,
"formula_full": "Li20 Ge2 P4 Se24",
"formula_reduced": "Li10Ge(PSe6)2",
"formula_anonymous": "AB2C10D12",
"energy": -204.91208069,
"energy_per_atom": -4.0982416138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.58408069,
"band_gap": 1.0491,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:06.548000Z",
"spacegroup": 105
},
{
"id": "mp-1223167",
"created_at": "2022-09-04T14:48:19.642805Z",
"structure_string": "Li7 Eu3 Mo8 O32\n1.0\n6.917697 0.000000 0.000000\n2.655028 9.744251 0.000000\n1.164710 4.198623 9.953011\nLi Eu Mo O\n7 3 8 32\ndirect\n0.197318 0.397471 0.130197 Li\n0.697756 0.898061 0.129936 Li\n0.302575 0.102099 0.869904 Li\n0.803962 0.604334 0.867029 Li\n0.249844 0.750218 0.999326 Li\n0.750039 0.249988 0.999966 Li\n0.978055 0.795025 0.562124 Li\n0.475830 0.294999 0.561524 Eu\n0.521163 0.706435 0.441998 Eu\n0.024441 0.200221 0.440353 Eu\n0.090714 0.609001 0.319768 Mo\n0.594534 0.106339 0.319174 Mo\n0.407397 0.891684 0.681006 Mo\n0.908301 0.393329 0.681831 Mo\n0.364145 0.481863 0.801258 Mo\n0.865599 0.978440 0.801178 Mo\n0.134471 0.018856 0.198707 Mo\n0.634315 0.520117 0.197780 Mo\n0.695326 0.992877 0.931470 O\n0.193569 0.493745 0.931854 O\n0.805158 0.506917 0.068243 O\n0.305327 0.006699 0.068225 O\n0.336220 0.548587 0.404841 O\n0.832575 0.050698 0.403051 O\n0.166855 0.951762 0.596533 O\n0.665207 0.451240 0.594934 O\n0.141832 0.184851 0.226050 O\n0.641668 0.684774 0.224703 O\n0.357985 0.315520 0.774084 O\n0.856704 0.815864 0.777011 O\n0.398823 0.165909 0.427454 O\n0.897684 0.663555 0.425994 O\n0.102794 0.334233 0.572565 O\n0.597508 0.835319 0.572441 O\n0.310999 0.646717 0.644126 O\n0.808423 0.149625 0.641143 O\n0.193027 0.852718 0.353948 O\n0.690869 0.352223 0.357400 O\n0.052230 0.452738 0.292015 O\n0.551873 0.951980 0.291203 O\n0.448403 0.048445 0.708340 O\n0.948378 0.546108 0.707831 O\n0.110745 0.946268 0.863015 O\n0.610552 0.446720 0.862214 O\n0.389944 0.553389 0.136957 O\n0.888669 0.052932 0.137604 O\n0.064775 0.759609 0.161283 O\n0.566978 0.259034 0.161852 O\n0.433751 0.739874 0.839413 O\n0.934687 0.240591 0.839143 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Li",
"Eu",
"Mo",
"O"
],
"chemical_system": "Eu-Li-Mo-O",
"density": 4.415445696491765,
"density_atomic": 0.07452560704891034,
"volume": 670.9103351172375,
"volume_molar": 8.080632950829552,
"formula_full": "Li7 Eu3 Mo8 O32",
"formula_reduced": "Li7Eu3(MoO4)8",
"formula_anonymous": "A3B7C8D32",
"energy": -393.12442592,
"energy_per_atom": -7.8624885184,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.52442592,
"band_gap": 0.0705,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.4563176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.386000Z",
"spacegroup": 1
},
{
"id": "mp-1212747",
"created_at": "2022-09-04T14:40:12.619609Z",
"structure_string": "Ho4 S6 O40\n1.0\n3.297514 6.725990 0.000000\n-3.297514 6.725990 0.000000\n0.000000 2.950351 18.008914\nHo S O\n4 6 40\ndirect\n0.813112 0.849228 0.894087 Ho\n0.186888 0.150772 0.105913 Ho\n0.150772 0.186888 0.605913 Ho\n0.849228 0.813112 0.394087 Ho\n0.757203 0.811417 0.589966 S\n0.242797 0.188583 0.410034 S\n0.188583 0.242797 0.910034 S\n0.811417 0.757203 0.089966 S\n0.706157 0.293843 0.750000 S\n0.293843 0.706157 0.250000 S\n0.341060 0.270408 0.683990 O\n0.658940 0.729592 0.316010 O\n0.729592 0.658940 0.816010 O\n0.270408 0.341060 0.183990 O\n0.310434 0.378379 0.570641 O\n0.689566 0.621621 0.429359 O\n0.621621 0.689566 0.929359 O\n0.378379 0.310434 0.070641 O\n0.524076 0.882950 0.612710 O\n0.475924 0.117050 0.387290 O\n0.117050 0.475924 0.887290 O\n0.882950 0.524076 0.112710 O\n0.767380 0.908895 0.514354 O\n0.232620 0.091105 0.485646 O\n0.091105 0.232620 0.985646 O\n0.908895 0.767380 0.014354 O\n0.531433 0.390727 0.695088 O\n0.468567 0.609273 0.304912 O\n0.609273 0.468567 0.804912 O\n0.390727 0.531433 0.195088 O\n0.814937 0.886825 0.647590 O\n0.185063 0.113175 0.352410 O\n0.113175 0.185063 0.852410 O\n0.886825 0.814937 0.147590 O\n0.439581 0.090003 0.910898 O\n0.560419 0.909997 0.089102 O\n0.909997 0.560419 0.589102 O\n0.090003 0.439581 0.410898 O\n0.103200 0.886375 0.628265 O\n0.896800 0.113625 0.371735 O\n0.113625 0.896800 0.871735 O\n0.886375 0.103200 0.128265 O\n0.799263 0.134081 0.934813 O\n0.200737 0.865919 0.065187 O\n0.865919 0.200737 0.565187 O\n0.134081 0.799263 0.434813 O\n0.755802 0.080362 0.788641 O\n0.244198 0.919638 0.211359 O\n0.919638 0.244198 0.711359 O\n0.080362 0.755802 0.288641 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ho",
"S",
"O"
],
"chemical_system": "Ho-O-S",
"density": 3.1015796629346153,
"density_atomic": 0.06259067269509991,
"volume": 798.8410708344152,
"volume_molar": 9.621466746867958,
"formula_full": "Ho4 S6 O40",
"formula_reduced": "Ho2S3O20",
"formula_anonymous": "A2B3C20",
"energy": -297.42705873,
"energy_per_atom": -5.9485411746,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.94705873,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.6958502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.229000Z",
"spacegroup": 15
},
{
"id": "mp-691043",
"created_at": "2022-09-04T14:40:15.523037Z",
"structure_string": "Ba10 Pr5 Nb1 Sn4 O30\n1.0\n8.799818 0.000000 0.000000\n-4.345314 -9.819146 0.000000\n-4.380945 0.024232 -9.852408\nBa Pr Nb Sn O\n10 5 1 4 30\ndirect\n0.249753 0.000632 0.000236 Ba\n0.849297 0.400234 0.801962 Ba\n0.750247 0.999368 0.999764 Ba\n0.452288 0.802317 0.600728 Ba\n0.352161 0.398854 0.801289 Ba\n0.050363 0.198864 0.399432 Ba\n0.949637 0.801136 0.600568 Ba\n0.647839 0.601146 0.198711 Ba\n0.547712 0.197683 0.399272 Ba\n0.150703 0.599766 0.198038 Ba\n0.700056 0.299794 0.100387 Pr\n0.299944 0.700206 0.899613 Pr\n0.900842 0.100353 0.700884 Pr\n0.500000 0.500000 0.500000 Pr\n0.099158 0.899647 0.299116 Pr\n0.000000 0.500000 0.500000 Nb\n0.199893 0.299880 0.100110 Sn\n0.800107 0.700120 0.899890 Sn\n0.400044 0.100209 0.700378 Sn\n0.599956 0.899791 0.299622 Sn\n0.484615 0.821848 0.103320 O\n0.085496 0.223948 0.902826 O\n0.281251 0.497299 0.023208 O\n0.956928 0.310050 0.074792 O\n0.043072 0.689950 0.925208 O\n0.718749 0.502701 0.976792 O\n0.685049 0.622355 0.702930 O\n0.880770 0.897205 0.822781 O\n0.555575 0.708472 0.873580 O\n0.643636 0.091111 0.724989 O\n0.317924 0.902566 0.775187 O\n0.515385 0.178152 0.896680 O\n0.284941 0.022307 0.503145 O\n0.481901 0.297611 0.623219 O\n0.156066 0.109924 0.673445 O\n0.235206 0.490419 0.525295 O\n0.920407 0.309223 0.572957 O\n0.109805 0.574340 0.690071 O\n0.890195 0.425660 0.309929 O\n0.079593 0.690777 0.427043 O\n0.764794 0.509581 0.474705 O\n0.843934 0.890076 0.326555 O\n0.518099 0.702389 0.376781 O\n0.715059 0.977693 0.496855 O\n0.682076 0.097434 0.224813 O\n0.356364 0.908889 0.275011 O\n0.444425 0.291528 0.126420 O\n0.119230 0.102795 0.177219 O\n0.314951 0.377645 0.297070 O\n0.914504 0.776052 0.097174 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ba",
"Pr",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Nb-O-Pr-Sn",
"density": 6.09654655674516,
"density_atomic": 0.0587327327648378,
"volume": 851.3140398250646,
"volume_molar": 10.25346595758157,
"formula_full": "Ba10 Pr5 Nb1 Sn4 O30",
"formula_reduced": "Ba10Pr5Nb(Sn2O15)2",
"formula_anonymous": "AB4C5D10E30",
"energy": -363.46197252,
"energy_per_atom": -7.269239450400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.85197252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9995232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.435000Z",
"spacegroup": 2
},
{
"id": "mp-1176673",
"created_at": "2022-09-04T14:40:15.999442Z",
"structure_string": "Na10 Ni4 P4 C4 O28\n1.0\n6.634990 0.000000 0.000000\n0.000000 8.937917 0.000000\n0.000000 0.215882 10.395765\nNa Ni P C O\n10 4 4 4 28\ndirect\n0.750000 0.913634 0.856122 Na\n0.993803 0.743361 0.616770 Na\n0.506197 0.743361 0.616770 Na\n0.986940 0.735226 0.133089 Na\n0.513060 0.735226 0.133089 Na\n0.493803 0.256639 0.383230 Na\n0.006197 0.256639 0.383230 Na\n0.486940 0.264774 0.866911 Na\n0.013060 0.264774 0.866911 Na\n0.250000 0.086366 0.143878 Na\n0.250000 0.645098 0.358101 Ni\n0.250000 0.651085 0.859808 Ni\n0.750000 0.354902 0.641899 Ni\n0.750000 0.348915 0.140192 Ni\n0.750000 0.576783 0.392902 P\n0.750000 0.583034 0.894343 P\n0.250000 0.423217 0.607098 P\n0.250000 0.416966 0.105657 P\n0.250000 0.927001 0.383703 C\n0.250000 0.931934 0.895947 C\n0.750000 0.072999 0.616297 C\n0.750000 0.068066 0.104053 C\n0.750000 0.930691 0.613656 O\n0.750000 0.926902 0.085239 O\n0.250000 0.859286 0.272562 O\n0.250000 0.874183 0.782963 O\n0.250000 0.838873 0.483995 O\n0.250000 0.837114 0.993914 O\n0.938278 0.670077 0.355751 O\n0.561722 0.670077 0.355751 O\n0.936431 0.680842 0.857190 O\n0.563569 0.680842 0.857190 O\n0.250000 0.576452 0.674361 O\n0.250000 0.567435 0.175755 O\n0.750000 0.549252 0.542670 O\n0.750000 0.550860 0.042986 O\n0.250000 0.450748 0.457330 O\n0.250000 0.449140 0.957014 O\n0.750000 0.423548 0.325639 O\n0.750000 0.432565 0.824245 O\n0.438278 0.329923 0.644249 O\n0.061722 0.329923 0.644249 O\n0.436431 0.319158 0.142810 O\n0.063569 0.319158 0.142810 O\n0.750000 0.161127 0.516005 O\n0.750000 0.162886 0.006086 O\n0.750000 0.140714 0.727438 O\n0.750000 0.125817 0.217037 O\n0.250000 0.069309 0.386344 O\n0.250000 0.073098 0.914761 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.921343241159375,
"density_atomic": 0.08110300778834367,
"volume": 616.4999469623385,
"volume_molar": 7.4252989182794735,
"formula_full": "Na10 Ni4 P4 C4 O28",
"formula_reduced": "Na5Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -341.53375296,
"energy_per_atom": -6.830675059200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.13375296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9996493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.249000Z",
"spacegroup": 11
},
{
"id": "mp-559135",
"created_at": "2022-09-04T14:40:14.882810Z",
"structure_string": "Na4 Mg2 H16 S4 O24\n1.0\n8.365606 0.000000 0.000000\n0.000000 5.563106 0.000000\n0.000000 2.009381 11.043001\nNa Mg H S O\n4 2 16 4 24\ndirect\n0.427550 0.123380 0.138711 Na\n0.072450 0.123380 0.638711 Na\n0.927550 0.876620 0.361289 Na\n0.572450 0.876620 0.861289 Na\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.447677 0.235785 0.682476 H\n0.776143 0.238689 0.484423 H\n0.863465 0.227520 0.155210 H\n0.723857 0.238689 0.984423 H\n0.363465 0.772480 0.344790 H\n0.698195 0.330473 0.359426 H\n0.552323 0.764215 0.317524 H\n0.947677 0.764215 0.817524 H\n0.223857 0.761311 0.515577 H\n0.052323 0.235785 0.182476 H\n0.801805 0.330473 0.859426 H\n0.198195 0.669527 0.140574 H\n0.301805 0.669527 0.640574 H\n0.276143 0.761311 0.015577 H\n0.636535 0.227520 0.655210 H\n0.136535 0.772480 0.844790 H\n0.209269 0.376244 0.364284 S\n0.790731 0.623756 0.635716 S\n0.290731 0.376244 0.864284 S\n0.709269 0.623756 0.135716 S\n0.421866 0.218825 0.921208 O\n0.177378 0.639223 0.372670 O\n0.463968 0.870440 0.338287 O\n0.921866 0.781175 0.578792 O\n0.963968 0.129560 0.161713 O\n0.221216 0.361507 0.231601 O\n0.778784 0.638493 0.768399 O\n0.677378 0.360777 0.127330 O\n0.822622 0.360777 0.627330 O\n0.721216 0.638493 0.268399 O\n0.036032 0.870440 0.838287 O\n0.322622 0.639223 0.872670 O\n0.578134 0.781175 0.078792 O\n0.078134 0.218825 0.421208 O\n0.864210 0.695412 0.074935 O\n0.536032 0.129560 0.661713 O\n0.710636 0.180729 0.421846 O\n0.278784 0.361507 0.731601 O\n0.210636 0.819271 0.078154 O\n0.289364 0.819271 0.578154 O\n0.635790 0.695412 0.574935 O\n0.364210 0.304588 0.425065 O\n0.135790 0.304588 0.925065 O\n0.789364 0.180729 0.921846 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Mg",
"H",
"S",
"O"
],
"chemical_system": "H-Mg-Na-O-S",
"density": 2.161401880609693,
"density_atomic": 0.09728998831540557,
"volume": 513.9274951694351,
"volume_molar": 6.189887432689117,
"formula_full": "Na4 Mg2 H16 S4 O24",
"formula_reduced": "Na2MgH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
"energy": -288.99651898,
"energy_per_atom": -5.779930379600001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.50851898,
"band_gap": 5.2316,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.795000Z",
"spacegroup": 14
},
{
"id": "mp-1209727",
"created_at": "2022-09-04T14:40:15.697718Z",
"structure_string": "Yb4 W16 S6 O24\n1.0\n0.000000 -5.706547 0.000000\n-9.293722 2.853274 4.082135\n5.273165 0.000000 -21.324447\nYb W S O\n4 16 6 24\ndirect\n0.806953 0.680207 0.577541 Yb\n0.193047 0.319793 0.422459 Yb\n0.126746 0.319793 0.922459 Yb\n0.873254 0.680207 0.077541 Yb\n0.447584 0.791451 0.952411 W\n0.552416 0.208549 0.047589 W\n0.656133 0.208549 0.547589 W\n0.343867 0.791451 0.452411 W\n0.330673 0.571212 0.768793 W\n0.669327 0.428788 0.231207 W\n0.759460 0.428788 0.731207 W\n0.240540 0.571212 0.268793 W\n0.898818 0.010786 0.567445 W\n0.101181 0.989214 0.432555 W\n0.888033 0.989214 0.932555 W\n0.111967 0.010786 0.067445 W\n0.339689 0.945373 0.874896 W\n0.660311 0.054627 0.125104 W\n0.394316 0.054627 0.625104 W\n0.605684 0.945373 0.374896 W\n0.666207 0.000000 0.750000 S\n0.333793 0.000000 0.250000 S\n0.662112 0.480262 0.903264 S\n0.337888 0.519738 0.096736 S\n0.181851 0.519738 0.596736 S\n0.818149 0.480262 0.403264 S\n0.576016 0.619722 0.968607 O\n0.423984 0.380278 0.031393 O\n0.956294 0.380278 0.531393 O\n0.043706 0.619722 0.468607 O\n0.487175 0.956259 0.789237 O\n0.512825 0.043741 0.210763 O\n0.530916 0.043741 0.710763 O\n0.469084 0.956259 0.289237 O\n0.385484 0.529071 0.554723 O\n0.614516 0.470929 0.445277 O\n0.856413 0.470929 0.945277 O\n0.143587 0.529071 0.054723 O\n0.445683 0.326630 0.859974 O\n0.554317 0.673370 0.140026 O\n0.119053 0.673370 0.640026 O\n0.880947 0.326630 0.359974 O\n0.776672 0.526549 0.856031 O\n0.223328 0.473451 0.143969 O\n0.250124 0.473451 0.643969 O\n0.749876 0.526549 0.356031 O\n0.740684 0.855297 0.693735 O\n0.259316 0.144703 0.306265 O\n0.885387 0.144703 0.806265 O\n0.114613 0.855297 0.193735 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Yb",
"W",
"S",
"O"
],
"chemical_system": "O-S-W-Yb",
"density": 6.934620183549338,
"density_atomic": 0.04959798208438899,
"volume": 1008.1055296751185,
"volume_molar": 12.14190680127584,
"formula_full": "Yb4 W16 S6 O24",
"formula_reduced": "Yb2W8(SO4)3",
"formula_anonymous": "A2B3C8D12",
"energy": -365.17565248,
"energy_per_atom": -7.3035130496,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.67965248,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 62.1097837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.630000Z",
"spacegroup": 15
},
{
"id": "mp-769489",
"created_at": "2022-09-04T14:40:15.178372Z",
"structure_string": "Na10 Ni4 P4 C4 O28\n1.0\n8.881992 0.018368 -0.010132\n0.165239 5.248316 -0.001155\n-0.015640 -0.002785 13.225876\nNa Ni P C O\n10 4 4 4 28\ndirect\n0.079427 0.772078 0.129265 Na\n0.274331 0.257885 0.004787 Na\n0.275251 0.256967 0.244297 Na\n0.265936 0.253134 0.506831 Na\n0.265876 0.253819 0.743710 Na\n0.728057 0.747342 0.487508 Na\n0.732335 0.745539 0.754447 Na\n0.728976 0.743748 0.000322 Na\n0.917184 0.223925 0.875089 Na\n0.910563 0.218100 0.367576 Na\n0.344126 0.775542 0.374878 Ni\n0.345124 0.777880 0.875270 Ni\n0.657667 0.219657 0.129468 Ni\n0.655535 0.222741 0.624310 Ni\n0.421297 0.720966 0.125980 P\n0.422269 0.719517 0.624586 P\n0.577912 0.282700 0.375133 P\n0.581873 0.281052 0.875217 P\n0.067320 0.708065 0.377552 C\n0.062918 0.711592 0.874753 C\n0.931144 0.288666 0.624734 C\n0.939677 0.288266 0.122445 C\n0.083551 0.316164 0.124546 O\n0.071659 0.314186 0.625046 O\n0.126743 0.933501 0.373948 O\n0.120590 0.936281 0.875999 O\n0.163269 0.513591 0.374773 O\n0.156865 0.515129 0.874190 O\n0.324162 0.788313 0.530646 O\n0.316752 0.787774 0.033291 O\n0.318752 0.790227 0.218746 O\n0.325645 0.790751 0.718049 O\n0.430301 0.136207 0.375725 O\n0.431899 0.140502 0.874278 O\n0.456304 0.427502 0.125323 O\n0.459684 0.424874 0.625261 O\n0.534808 0.574050 0.379078 O\n0.546567 0.575163 0.875022 O\n0.572477 0.861439 0.623511 O\n0.566067 0.869607 0.123929 O\n0.682021 0.209795 0.781978 O\n0.681600 0.210035 0.968516 O\n0.677056 0.225969 0.281897 O\n0.680707 0.214902 0.467433 O\n0.845667 0.482370 0.121317 O\n0.833136 0.479861 0.624536 O\n0.869887 0.066713 0.624815 O\n0.882994 0.062972 0.122969 O\n0.919319 0.684395 0.875990 O\n0.926395 0.682605 0.381108 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.9213911582567595,
"density_atomic": 0.08110433807390124,
"volume": 616.4898350374383,
"volume_molar": 7.425177127409267,
"formula_full": "Na10 Ni4 P4 C4 O28",
"formula_reduced": "Na5Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -341.08267945999995,
"energy_per_atom": -6.821653589199999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.68267946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0015456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.881000Z",
"spacegroup": 1
}
]
}