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=-volume_molar&page=10232",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=10230",
"results": [
{
"id": "mp-1214665",
"created_at": "2022-09-04T14:43:54.973512Z",
"structure_string": "Ba1 Gd1 Co2 O6\n1.0\n3.860143 0.000000 0.000000\n0.000000 3.860143 0.000000\n0.000000 0.000000 7.603104\nBa Gd Co O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Gd\n0.000000 0.000000 0.249492 Co\n0.000000 0.000000 0.750508 Co\n0.000000 0.500000 0.217798 O\n0.000000 0.500000 0.782202 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.217798 O\n0.500000 0.000000 0.782202 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Co",
"O"
],
"chemical_system": "Ba-Co-Gd-O",
"density": 7.45230996059519,
"density_atomic": 0.08826779584926558,
"volume": 113.29160203656771,
"volume_molar": 6.822579743901134,
"formula_full": "Ba1 Gd1 Co2 O6",
"formula_reduced": "BaGd(CoO3)2",
"formula_anonymous": "ABC2D6",
"energy": -81.56296814,
"energy_per_atom": -8.156296814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.16496814,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.3560976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.562000Z",
"spacegroup": 123
},
{
"id": "mp-759466",
"created_at": "2022-09-04T14:40:32.043868Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.250366 0.000000 0.000000\n0.232373 9.203190 0.000000\n0.201685 0.136108 10.081781\nLi Fe B O\n3 8 8 24\ndirect\n0.324365 0.328685 0.411961 Li\n0.325633 0.325019 0.918663 Li\n0.828999 0.824195 0.901527 Li\n0.175050 0.836366 0.634794 Fe\n0.183412 0.502309 0.128320 Fe\n0.312744 0.001930 0.878329 Fe\n0.326474 0.668364 0.375151 Fe\n0.676800 0.333901 0.636114 Fe\n0.666168 0.004954 0.126180 Fe\n0.835182 0.157922 0.375130 Fe\n0.821290 0.501340 0.879987 Fe\n0.165347 0.502267 0.619339 B\n0.165702 0.836645 0.129716 B\n0.342270 0.001562 0.381898 B\n0.333452 0.664524 0.875260 B\n0.661599 0.002265 0.629694 B\n0.676656 0.328233 0.125206 B\n0.832532 0.494227 0.378140 B\n0.827032 0.168230 0.877632 B\n0.095719 0.494654 0.353007 O\n0.083501 0.176342 0.877670 O\n0.184073 0.788401 0.834340 O\n0.244436 0.871309 0.428706 O\n0.197389 0.128571 0.382779 O\n0.208646 0.538218 0.910162 O\n0.329121 0.383846 0.610829 O\n0.326304 0.945828 0.086595 O\n0.248448 0.638296 0.577497 O\n0.265678 0.710504 0.185323 O\n0.418999 0.331746 0.114515 O\n0.408505 0.992117 0.667697 O\n0.593871 0.002300 0.333793 O\n0.590163 0.675513 0.879542 O\n0.672706 0.286044 0.831066 O\n0.728173 0.358638 0.418710 O\n0.675912 0.611700 0.368092 O\n0.696025 0.046008 0.924645 O\n0.831424 0.436371 0.081835 O\n0.828395 0.889617 0.647127 O\n0.742794 0.135548 0.573888 O\n0.793550 0.196798 0.177938 O\n0.907959 0.851078 0.108080 O\n0.916785 0.485646 0.663741 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1975173859597468,
"density_atomic": 0.088267988398611,
"volume": 487.15282607116325,
"volume_molar": 6.822564861005449,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.27644291,
"energy_per_atom": -7.959917276976745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.74044291,
"band_gap": 1.2487,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.9822537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.238000Z",
"spacegroup": 1
},
{
"id": "mp-756493",
"created_at": "2022-09-04T14:40:05.878836Z",
"structure_string": "Li4 Cr4 Sn2 O12\n1.0\n2.625508 4.562984 0.000003\n-5.311365 0.019320 -0.000011\n0.000021 -0.000005 10.262539\nLi Cr Sn O\n4 4 2 12\ndirect\n0.657030 0.500026 0.750020 Li\n0.843003 0.500038 0.249987 Li\n0.157010 0.499978 0.750012 Li\n0.342983 0.499988 0.249982 Li\n0.663825 0.327655 0.000003 Cr\n0.336196 0.672396 0.999995 Cr\n0.836310 0.672636 0.500005 Cr\n0.163676 0.327349 0.499994 Cr\n0.999994 0.000007 0.000002 Sn\n0.499997 0.999996 0.499997 Sn\n0.162154 0.000012 0.599308 O\n0.337842 0.999992 0.099373 O\n0.662148 0.999991 0.900630 O\n0.837840 0.999978 0.400688 O\n0.656040 0.647744 0.106768 O\n0.343960 0.352245 0.893237 O\n0.508283 0.352255 0.393218 O\n0.843982 0.352239 0.606779 O\n0.991707 0.647741 0.893237 O\n0.156017 0.647755 0.393217 O\n0.491715 0.647737 0.606778 O\n0.008290 0.352241 0.106768 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Sn",
"O"
],
"chemical_system": "Cr-Li-O-Sn",
"density": 4.431574669731546,
"density_atomic": 0.08826829678182128,
"volume": 249.24011000664132,
"volume_molar": 6.8225410249903575,
"formula_full": "Li4 Cr4 Sn2 O12",
"formula_reduced": "Li2Cr2SnO6",
"formula_anonymous": "AB2C2D6",
"energy": -163.12025499,
"energy_per_atom": -7.4145570450000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.88025499,
"band_gap": 3.1686,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9980185,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.261000Z",
"spacegroup": 64
},
{
"id": "mp-1199471",
"created_at": "2022-09-04T14:44:26.756550Z",
"structure_string": "Ba2 Na2 Al2 Mo12 H52 O68\n1.0\n5.779407 12.005414 0.000000\n-5.779407 12.005414 0.000000\n0.000000 1.121566 11.266064\nBa Na Al Mo H O\n2 2 2 12 52 68\ndirect\n0.345200 0.654800 0.250000 Ba\n0.654800 0.345200 0.750000 Ba\n0.957518 0.042482 0.250000 Na\n0.042482 0.957518 0.750000 Na\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.966208 0.671607 0.220371 Mo\n0.328393 0.033792 0.279629 Mo\n0.033792 0.328393 0.779629 Mo\n0.671607 0.966208 0.720371 Mo\n0.832035 0.525281 0.248944 Mo\n0.474719 0.167965 0.251056 Mo\n0.167965 0.474719 0.751056 Mo\n0.525281 0.832035 0.748944 Mo\n0.865384 0.351008 0.029672 Mo\n0.648992 0.134616 0.470328 Mo\n0.134616 0.648992 0.970328 Mo\n0.351008 0.865384 0.529672 Mo\n0.809580 0.566857 0.873604 H\n0.433143 0.190420 0.626396 H\n0.190420 0.433143 0.126396 H\n0.566857 0.809580 0.373604 H\n0.221556 0.288815 0.930004 H\n0.711185 0.778444 0.569996 H\n0.778444 0.711185 0.069996 H\n0.288815 0.221556 0.430004 H\n0.928083 0.692569 0.849288 H\n0.307431 0.071917 0.650712 H\n0.071917 0.307431 0.150712 H\n0.692569 0.928083 0.349288 H\n0.214097 0.932254 0.152383 H\n0.067746 0.785903 0.347617 H\n0.785903 0.067746 0.847617 H\n0.932254 0.214097 0.652383 H\n0.148859 0.931725 0.045670 H\n0.068275 0.851141 0.454330 H\n0.851141 0.068275 0.954330 H\n0.931725 0.148859 0.545670 H\n0.566023 0.339691 0.194391 H\n0.660309 0.433977 0.305609 H\n0.433977 0.660309 0.805609 H\n0.339691 0.566023 0.694391 H\n0.509693 0.395920 0.069595 H\n0.604080 0.490307 0.430405 H\n0.490307 0.604080 0.930405 H\n0.395920 0.509693 0.569595 H\n0.253680 0.521020 0.459665 H\n0.478980 0.746320 0.040335 H\n0.746320 0.478980 0.540335 H\n0.521020 0.253680 0.959665 H\n0.391890 0.406973 0.413830 H\n0.593027 0.608110 0.086170 H\n0.608110 0.593027 0.586170 H\n0.406973 0.391890 0.913830 H\n0.775072 0.043511 0.127673 H\n0.956489 0.224928 0.372327 H\n0.224928 0.956489 0.872327 H\n0.043511 0.775072 0.627673 H\n0.907870 0.915634 0.088792 H\n0.084366 0.092130 0.411208 H\n0.092130 0.084366 0.911208 H\n0.915634 0.907870 0.588792 H\n0.581710 0.891556 0.099453 H\n0.108444 0.418290 0.400547 H\n0.418290 0.108444 0.900547 H\n0.891556 0.581710 0.599453 H\n0.607980 0.870537 0.962236 H\n0.129463 0.392020 0.537764 H\n0.392020 0.129463 0.037764 H\n0.870537 0.607980 0.462236 H\n0.890123 0.490458 0.909510 O\n0.509542 0.109877 0.590490 O\n0.109877 0.509542 0.090490 O\n0.490458 0.890123 0.409510 O\n0.135526 0.367511 0.899873 O\n0.632489 0.864474 0.600127 O\n0.864474 0.632489 0.100127 O\n0.367511 0.135526 0.399873 O\n0.005895 0.613277 0.886491 O\n0.386723 0.994105 0.613509 O\n0.994105 0.386723 0.113509 O\n0.613277 0.005895 0.386491 O\n0.980548 0.754337 0.075008 O\n0.245663 0.019452 0.424992 O\n0.019452 0.245663 0.924992 O\n0.754337 0.980548 0.575008 O\n0.822245 0.808694 0.277664 O\n0.191306 0.177755 0.222336 O\n0.177755 0.191306 0.722336 O\n0.808694 0.822245 0.777664 O\n0.087576 0.646662 0.298705 O\n0.353338 0.912424 0.201295 O\n0.912424 0.353338 0.701295 O\n0.646662 0.087576 0.798705 O\n0.961258 0.538463 0.305214 O\n0.461537 0.038742 0.194786 O\n0.038742 0.461537 0.694786 O\n0.538463 0.961258 0.805214 O\n0.693372 0.666717 0.305407 O\n0.333283 0.306628 0.194593 O\n0.306628 0.333283 0.694593 O\n0.666717 0.693372 0.805407 O\n0.866716 0.400573 0.349063 O\n0.599427 0.133284 0.150937 O\n0.133284 0.599427 0.650937 O\n0.400573 0.866716 0.849063 O\n0.752387 0.503809 0.126347 O\n0.496191 0.247613 0.373653 O\n0.247613 0.496191 0.873653 O\n0.503809 0.752387 0.626347 O\n0.895921 0.232056 0.133170 O\n0.767944 0.104079 0.366830 O\n0.104079 0.767944 0.866830 O\n0.232056 0.895921 0.633170 O\n0.751463 0.377095 0.939005 O\n0.622905 0.248537 0.560995 O\n0.248537 0.622905 0.060995 O\n0.377095 0.751463 0.439005 O\n0.160691 0.908776 0.132378 O\n0.091224 0.839309 0.367622 O\n0.839309 0.091224 0.867622 O\n0.908776 0.160691 0.632378 O\n0.522104 0.418578 0.145262 O\n0.581422 0.477896 0.354738 O\n0.477896 0.581422 0.854738 O\n0.418578 0.522104 0.645262 O\n0.337642 0.498354 0.435918 O\n0.501646 0.662358 0.064082 O\n0.662358 0.501646 0.564082 O\n0.498354 0.337642 0.935918 O\n0.863659 0.007684 0.100681 O\n0.992316 0.136341 0.399319 O\n0.136341 0.992316 0.899319 O\n0.007684 0.863659 0.600681 O\n0.631523 0.824792 0.040340 O\n0.175208 0.368477 0.459660 O\n0.368477 0.175208 0.959660 O\n0.824792 0.631523 0.540340 O\n",
"nsites": 138,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Al",
"Mo",
"H",
"O"
],
"chemical_system": "Al-Ba-H-Mo-Na-O",
"density": 2.8319600536603904,
"density_atomic": 0.08827067670746261,
"volume": 1563.3730831966438,
"volume_molar": 6.822357077829985,
"formula_full": "Ba2 Na2 Al2 Mo12 H52 O68",
"formula_reduced": "BaNaAlMo6(H13O17)2",
"formula_anonymous": "ABCD6E26F34",
"energy": -889.9361129,
"energy_per_atom": -6.448812412318841,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -804.7961129,
"band_gap": 3.4128,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0639711,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.509000Z",
"spacegroup": 15
},
{
"id": "mp-1200026",
"created_at": "2022-09-04T14:42:17.492164Z",
"structure_string": "Dy18 C18 O72\n1.0\n6.042665 -10.466203 0.000000\n6.042665 10.466203 0.000000\n0.000000 0.000000 9.672821\nDy C O\n18 18 72\ndirect\n0.557979 0.102352 0.256470 Dy\n0.544373 0.442021 0.256470 Dy\n0.897648 0.455627 0.256470 Dy\n0.557979 0.102352 0.743530 Dy\n0.544373 0.442021 0.743530 Dy\n0.897648 0.455627 0.743530 Dy\n0.888054 0.118530 0.239004 Dy\n0.230476 0.111946 0.239004 Dy\n0.881470 0.769524 0.239004 Dy\n0.888054 0.118530 0.760996 Dy\n0.230476 0.111946 0.760996 Dy\n0.881470 0.769524 0.760996 Dy\n0.222379 0.785557 0.257486 Dy\n0.563178 0.777621 0.257486 Dy\n0.214443 0.436822 0.257486 Dy\n0.222379 0.785557 0.742514 Dy\n0.563178 0.777621 0.742514 Dy\n0.214443 0.436822 0.742514 Dy\n0.799202 0.817987 0.500000 C\n0.018785 0.200798 0.500000 C\n0.182013 0.981215 0.500000 C\n0.764779 0.226998 0.500000 C\n0.462219 0.235221 0.500000 C\n0.773002 0.537781 0.500000 C\n0.449141 0.871472 0.500000 C\n0.422331 0.550859 0.500000 C\n0.128528 0.577669 0.500000 C\n0.796599 0.887219 0.000000 C\n0.090620 0.203401 0.000000 C\n0.112781 0.909380 0.000000 C\n0.511210 0.860923 0.000000 C\n0.349713 0.488790 0.000000 C\n0.139077 0.650287 0.000000 C\n0.694263 0.161919 0.000000 C\n0.467656 0.305737 0.000000 C\n0.838081 0.532344 0.000000 C\n0.905367 0.815911 0.500000 O\n0.910544 0.094633 0.500000 O\n0.184089 0.089456 0.500000 O\n0.748270 0.817767 0.383298 O\n0.069497 0.251730 0.383298 O\n0.182233 0.930503 0.383298 O\n0.748270 0.817767 0.616702 O\n0.069497 0.251730 0.616702 O\n0.182233 0.930503 0.616702 O\n0.641281 0.159420 0.500000 O\n0.518140 0.358719 0.500000 O\n0.840580 0.481860 0.500000 O\n0.824888 0.259737 0.383247 O\n0.434848 0.175112 0.383247 O\n0.740263 0.565152 0.383247 O\n0.824888 0.259737 0.616753 O\n0.434848 0.175112 0.616753 O\n0.740263 0.565152 0.616753 O\n0.504846 0.803881 0.500000 O\n0.299035 0.495154 0.500000 O\n0.196119 0.700965 0.500000 O\n0.421835 0.905017 0.383844 O\n0.483182 0.578165 0.383844 O\n0.094983 0.516818 0.383844 O\n0.421835 0.905017 0.616156 O\n0.483182 0.578165 0.616156 O\n0.094983 0.516818 0.616156 O\n0.859213 0.826187 0.000000 O\n0.966975 0.140787 0.000000 O\n0.173813 0.033025 0.000000 O\n0.766395 0.916721 0.883057 O\n0.150326 0.233605 0.883057 O\n0.083279 0.849674 0.883057 O\n0.766395 0.916721 0.116943 O\n0.150326 0.233605 0.116943 O\n0.083279 0.849674 0.116943 O\n0.516395 0.755943 0.000000 O\n0.239548 0.483605 0.000000 O\n0.244057 0.760452 0.000000 O\n0.510502 0.910490 0.882370 O\n0.399988 0.489498 0.882370 O\n0.089510 0.600012 0.882370 O\n0.510502 0.910490 0.117630 O\n0.399988 0.489498 0.117630 O\n0.089510 0.600012 0.117630 O\n0.584591 0.156487 0.000000 O\n0.571896 0.415409 0.000000 O\n0.843513 0.428104 0.000000 O\n0.745047 0.162127 0.883195 O\n0.417081 0.254953 0.883195 O\n0.837873 0.582919 0.883195 O\n0.745047 0.162127 0.116805 O\n0.417081 0.254953 0.116805 O\n0.837873 0.582919 0.116805 O\n0.666667 0.333333 0.243929 O\n0.666667 0.333333 0.756071 O\n0.000000 0.000000 0.256013 O\n0.000000 0.000000 0.743987 O\n0.333333 0.666667 0.248111 O\n0.333333 0.666667 0.751889 O\n0.343226 0.001740 0.192572 O\n0.658514 0.656774 0.192572 O\n0.998260 0.341486 0.192572 O\n0.343226 0.001740 0.807428 O\n0.658514 0.656774 0.807428 O\n0.998260 0.341486 0.807428 O\n0.002761 0.678272 0.309549 O\n0.675511 0.997239 0.309549 O\n0.321728 0.324489 0.309549 O\n0.002761 0.678272 0.690451 O\n0.675511 0.997239 0.690451 O\n0.321728 0.324489 0.690451 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Dy",
"C",
"O"
],
"chemical_system": "C-Dy-O",
"density": 5.826721771412304,
"density_atomic": 0.08827199394468259,
"volume": 1223.4911116619883,
"volume_molar": 6.8222552713309,
"formula_full": "Dy18 C18 O72",
"formula_reduced": "DyCO4",
"formula_anonymous": "ABC4",
"energy": -878.5928706899999,
"energy_per_atom": -8.135119173055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -829.12887069,
"band_gap": 0.1064,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.00003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.673000Z",
"spacegroup": 174
},
{
"id": "mp-10374",
"created_at": "2022-09-04T14:47:14.419512Z",
"structure_string": "Cr3 Pt1 N1\n1.0\n3.840440 0.000000 0.000000\n0.000000 3.840440 0.000000\n0.000000 0.000000 3.840440\nCr Pt N\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cr",
"Pt",
"N"
],
"chemical_system": "Cr-N-Pt",
"density": 10.702691233376289,
"density_atomic": 0.088272830182623,
"volume": 56.64257042235719,
"volume_molar": 6.822190641832954,
"formula_full": "Cr3 Pt1 N1",
"formula_reduced": "Cr3PtN",
"formula_anonymous": "ABC3",
"energy": -45.3279329,
"energy_per_atom": -9.06558658,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.9669329,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7401159,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.669000Z",
"spacegroup": 221
},
{
"id": "mp-555953",
"created_at": "2022-09-04T14:40:28.110570Z",
"structure_string": "Na2 Cu2 Si4 H4 O13\n1.0\n5.268283 0.000000 0.000000\n-1.463763 6.289272 0.000000\n-0.554688 -1.986186 8.547522\nNa Cu Si H O\n2 2 4 4 13\ndirect\n0.357544 0.360936 0.199025 Na\n0.642456 0.639064 0.800975 Na\n0.797556 0.121724 0.076934 Cu\n0.202444 0.878276 0.923066 Cu\n0.526788 0.113838 0.685784 Si\n0.107294 0.331120 0.831325 Si\n0.473212 0.886162 0.314216 Si\n0.892706 0.668880 0.168675 Si\n0.159599 0.255434 0.499178 H\n0.840401 0.744566 0.500822 H\n0.924286 0.305203 0.410048 H\n0.075714 0.694797 0.589952 H\n0.097185 0.162885 0.951836 O\n0.233669 0.583425 0.913181 O\n0.691644 0.735400 0.301668 O\n0.098346 0.280942 0.398038 O\n0.901654 0.719058 0.601962 O\n0.182876 0.710561 0.269809 O\n0.766331 0.416575 0.086819 O\n0.519500 0.058320 0.204446 O\n0.817124 0.289439 0.730191 O\n0.500000 0.000000 0.500000 O\n0.480500 0.941680 0.795554 O\n0.308356 0.264600 0.698332 O\n0.902815 0.837115 0.048164 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Na",
"Cu",
"Si",
"H",
"O"
],
"chemical_system": "Cu-H-Na-O-Si",
"density": 2.916607022601349,
"density_atomic": 0.08827349209008759,
"volume": 283.21072847651965,
"volume_molar": 6.822139486510967,
"formula_full": "Na2 Cu2 Si4 H4 O13",
"formula_reduced": "Na2Cu2Si4H4O13",
"formula_anonymous": "A2B2C4D4E13",
"energy": -166.51203186,
"energy_per_atom": -6.6604812744,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.58103186,
"band_gap": 0.1856999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9996916,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.141000Z",
"spacegroup": 2
},
{
"id": "mp-1198333",
"created_at": "2022-09-04T14:42:53.525295Z",
"structure_string": "Na20 Cu8 H56 S16 O76\n1.0\n9.632912 0.000000 0.000000\n0.000000 13.923531 0.000000\n0.000000 4.514563 14.865305\nNa Cu H S O\n20 8 56 16 76\ndirect\n0.277963 0.255430 0.480372 Na\n0.777963 0.244570 0.519628 Na\n0.722037 0.744570 0.519628 Na\n0.222037 0.755430 0.480372 Na\n0.041449 0.174683 0.342950 Na\n0.541449 0.325317 0.657050 Na\n0.958551 0.825317 0.657050 Na\n0.458551 0.674683 0.342950 Na\n0.754139 0.083377 0.245688 Na\n0.254139 0.416623 0.754312 Na\n0.245861 0.916623 0.754312 Na\n0.745861 0.583377 0.245688 Na\n0.038310 0.428661 0.347265 Na\n0.538310 0.071339 0.652735 Na\n0.961690 0.571339 0.652735 Na\n0.461690 0.928661 0.347265 Na\n0.542154 0.117116 0.006805 Na\n0.042154 0.382884 0.993195 Na\n0.457846 0.882884 0.993195 Na\n0.957846 0.617116 0.006805 Na\n0.559246 0.306684 0.330232 Cu\n0.059246 0.193316 0.669768 Cu\n0.440754 0.693316 0.669768 Cu\n0.940754 0.806684 0.330232 Cu\n0.250694 0.009227 0.468688 Cu\n0.750694 0.490773 0.531312 Cu\n0.749306 0.990773 0.531312 Cu\n0.249306 0.509227 0.468688 Cu\n0.221591 0.020082 0.255543 H\n0.721591 0.479918 0.744457 H\n0.778409 0.979918 0.744457 H\n0.278409 0.520082 0.255543 H\n0.299976 0.119523 0.261099 H\n0.799977 0.380477 0.738901 H\n0.700024 0.880477 0.738901 H\n0.200024 0.619523 0.261099 H\n0.526968 0.946802 0.159530 H\n0.026968 0.553198 0.840470 H\n0.473032 0.053198 0.840470 H\n0.973032 0.446802 0.159530 H\n0.364532 0.954868 0.140878 H\n0.864532 0.545132 0.859122 H\n0.635468 0.045132 0.859122 H\n0.135468 0.454868 0.140878 H\n0.703151 0.296813 0.966300 H\n0.203151 0.203187 0.033700 H\n0.296849 0.703187 0.033700 H\n0.796849 0.796813 0.966300 H\n0.710261 0.263411 0.877477 H\n0.210261 0.236589 0.122523 H\n0.289739 0.736589 0.122523 H\n0.789739 0.763411 0.877477 H\n0.499505 0.203057 0.161128 H\n0.999505 0.296943 0.838872 H\n0.500495 0.796943 0.838872 H\n0.000495 0.703057 0.161128 H\n0.638784 0.240550 0.110954 H\n0.138784 0.259450 0.889046 H\n0.361216 0.759450 0.889046 H\n0.861216 0.740550 0.110954 H\n0.846423 0.054921 0.053024 H\n0.346423 0.445079 0.946976 H\n0.153577 0.945079 0.946976 H\n0.653577 0.554921 0.053024 H\n0.818092 0.059677 0.949983 H\n0.318092 0.440323 0.050017 H\n0.181908 0.940323 0.050017 H\n0.681908 0.559677 0.949983 H\n0.265440 0.088713 0.959632 H\n0.765440 0.411287 0.040368 H\n0.734560 0.911287 0.040368 H\n0.234560 0.588713 0.959632 H\n0.318521 0.187353 0.884741 H\n0.818521 0.312647 0.115259 H\n0.681479 0.812647 0.115259 H\n0.181479 0.687353 0.884741 H\n0.008926 0.017185 0.159400 H\n0.508926 0.482815 0.840600 H\n0.991074 0.982815 0.840600 H\n0.491074 0.517185 0.159400 H\n0.011581 0.133204 0.116899 H\n0.511581 0.366796 0.883101 H\n0.988419 0.866796 0.883101 H\n0.488419 0.633204 0.116899 H\n0.538971 0.417948 0.414177 S\n0.038971 0.082052 0.585823 S\n0.461029 0.582052 0.585823 S\n0.961029 0.917948 0.414177 S\n0.540790 0.139606 0.413564 S\n0.040790 0.360394 0.586436 S\n0.459210 0.860394 0.586436 S\n0.959210 0.639606 0.413564 S\n0.348283 0.324272 0.252944 S\n0.848283 0.175728 0.747056 S\n0.651717 0.675728 0.747056 S\n0.151717 0.824272 0.252944 S\n0.789736 0.321101 0.287421 S\n0.289736 0.178899 0.712579 S\n0.210264 0.678899 0.712579 S\n0.710264 0.821101 0.287421 S\n0.575806 0.523118 0.362591 O\n0.075806 0.976882 0.637409 O\n0.424194 0.476882 0.637409 O\n0.924194 0.023118 0.362591 O\n0.389120 0.413104 0.446485 O\n0.889120 0.086896 0.553515 O\n0.610880 0.586896 0.553515 O\n0.110880 0.913104 0.446485 O\n0.629548 0.387636 0.500593 O\n0.129548 0.112364 0.499407 O\n0.370452 0.612364 0.499407 O\n0.870452 0.887636 0.500593 O\n0.627655 0.114531 0.501434 O\n0.127655 0.385469 0.498566 O\n0.372345 0.885469 0.498566 O\n0.872345 0.614531 0.501434 O\n0.389750 0.120903 0.443381 O\n0.889750 0.379097 0.556619 O\n0.610250 0.879097 0.556619 O\n0.110250 0.620903 0.443381 O\n0.584121 0.068776 0.362623 O\n0.084121 0.431224 0.637377 O\n0.415879 0.931224 0.637377 O\n0.915879 0.568776 0.362623 O\n0.341191 0.247221 0.199341 O\n0.841191 0.252779 0.800659 O\n0.658809 0.752779 0.800659 O\n0.158809 0.747221 0.199341 O\n0.332457 0.428836 0.184738 O\n0.832457 0.071164 0.815262 O\n0.667543 0.571164 0.815262 O\n0.167543 0.928836 0.184738 O\n0.221573 0.307217 0.313626 O\n0.721573 0.192783 0.686374 O\n0.778427 0.692783 0.686374 O\n0.278427 0.807217 0.313626 O\n0.834713 0.253172 0.231038 O\n0.334713 0.246828 0.768962 O\n0.165287 0.746828 0.768962 O\n0.665287 0.753172 0.231038 O\n0.836403 0.427266 0.237554 O\n0.336403 0.072734 0.762446 O\n0.163597 0.572734 0.762446 O\n0.663597 0.927266 0.237554 O\n0.875634 0.288788 0.373391 O\n0.375634 0.211212 0.626609 O\n0.124366 0.711212 0.626609 O\n0.624366 0.788788 0.373391 O\n0.269442 0.051440 0.296489 O\n0.769442 0.448560 0.703511 O\n0.730558 0.948560 0.703511 O\n0.230558 0.551440 0.296489 O\n0.455736 0.965932 0.111143 O\n0.955736 0.534068 0.888857 O\n0.544264 0.034068 0.888857 O\n0.044264 0.465932 0.111143 O\n0.644367 0.276175 0.922233 O\n0.144367 0.223825 0.077767 O\n0.355633 0.723825 0.077767 O\n0.855633 0.776175 0.922233 O\n0.582196 0.180098 0.134266 O\n0.082196 0.319902 0.865734 O\n0.417804 0.819902 0.865734 O\n0.917804 0.680098 0.134266 O\n0.777904 0.038709 0.010773 O\n0.277904 0.461291 0.989227 O\n0.222096 0.961291 0.989227 O\n0.722096 0.538709 0.010773 O\n0.295522 0.159964 0.950052 O\n0.795522 0.340036 0.049948 O\n0.704478 0.840036 0.049948 O\n0.204478 0.659963 0.950052 O\n0.946215 0.075399 0.137703 O\n0.446215 0.424601 0.862297 O\n0.053785 0.924601 0.862297 O\n0.553785 0.575399 0.137703 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Na",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Na-O-S",
"density": 2.2933457228575347,
"density_atomic": 0.0882738085576517,
"volume": 1993.796380554423,
"volume_molar": 6.822115028680262,
"formula_full": "Na20 Cu8 H56 S16 O76",
"formula_reduced": "Na5Cu2H14S4O19",
"formula_anonymous": "A2B4C5D14E19",
"energy": -962.78766119,
"energy_per_atom": -5.470384438579545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -910.57566119,
"band_gap": 0.0929999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0163629,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.538000Z",
"spacegroup": 14
},
{
"id": "mp-1332857",
"created_at": "2022-09-04T14:41:54.576092Z",
"structure_string": "Mn16 Zn8 O32\n1.0\n3.029449 5.275987 0.000000\n-3.029449 5.275987 0.000000\n0.000000 3.393974 19.845024\nMn Zn O\n16 8 32\ndirect\n0.375121 0.874701 0.874811 Mn\n0.248987 0.248987 0.749844 Mn\n0.874701 0.375121 0.874811 Mn\n0.350161 0.350161 0.466218 Mn\n0.125792 0.626203 0.625098 Mn\n0.901366 0.901366 0.780473 Mn\n0.099440 0.099440 0.218714 Mn\n0.626203 0.125792 0.625098 Mn\n0.874883 0.375058 0.375239 Mn\n0.650258 0.650258 0.532319 Mn\n0.375058 0.874883 0.375239 Mn\n0.123525 0.624473 0.124882 Mn\n0.624473 0.123525 0.124882 Mn\n0.399901 0.399901 0.283499 Mn\n0.501093 0.501093 0.999584 Mn\n0.150946 0.150946 0.031218 Mn\n0.849693 0.849693 0.970129 Zn\n0.375378 0.375378 0.874908 Zn\n0.601105 0.601105 0.718217 Zn\n0.125686 0.125686 0.623355 Zn\n0.874836 0.874836 0.375174 Zn\n0.999190 0.999190 0.500024 Zn\n0.624645 0.624645 0.126721 Zn\n0.750680 0.750680 0.250282 Zn\n0.683070 0.225681 0.936582 O\n0.568967 0.568967 0.821434 O\n0.225681 0.683070 0.936582 O\n0.681493 0.681493 0.937036 O\n0.070621 0.070621 0.813071 O\n0.433778 0.977642 0.686530 O\n0.520720 0.067496 0.813173 O\n0.319257 0.319257 0.571044 O\n0.977642 0.433778 0.686530 O\n0.180626 0.180626 0.927015 O\n0.428819 0.428819 0.685015 O\n0.067496 0.520720 0.813173 O\n0.190488 0.721955 0.431690 O\n0.815771 0.815771 0.570963 O\n0.280562 0.807217 0.569352 O\n0.070404 0.070404 0.320982 O\n0.721955 0.190488 0.431690 O\n0.930041 0.930041 0.678322 O\n0.179946 0.179946 0.429905 O\n0.807217 0.280562 0.569352 O\n0.569855 0.569855 0.320429 O\n0.942786 0.468339 0.180714 O\n0.028268 0.559107 0.318650 O\n0.819548 0.819548 0.071212 O\n0.468339 0.942786 0.180714 O\n0.679426 0.679426 0.429733 O\n0.934340 0.934340 0.179734 O\n0.559107 0.028268 0.318650 O\n0.324071 0.324071 0.064685 O\n0.768691 0.317526 0.063301 O\n0.430307 0.430307 0.178699 O\n0.317526 0.768691 0.063301 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 5.010734367702087,
"density_atomic": 0.0882752671268852,
"volume": 634.3792754487694,
"volume_molar": 6.822002307105896,
"formula_full": "Mn16 Zn8 O32",
"formula_reduced": "Mn2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -421.25299563,
"energy_per_atom": -7.5223749219642855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.58099563,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9999117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.600000Z",
"spacegroup": 8
},
{
"id": "mp-1031943",
"created_at": "2022-09-04T14:40:03.619669Z",
"structure_string": "Y1 Hf1 Mg6 O8\n1.0\n9.000364 0.000000 0.000000\n-0.000000 4.487496 0.000000\n0.000000 0.000000 4.487496\nY Hf Mg O\n1 1 6 8\ndirect\n0.000000 0.000000 -0.000000 Y\n0.500000 0.000000 -0.000000 Hf\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254764 0.000000 0.500000 Mg\n0.745236 0.000000 0.500000 Mg\n0.254764 0.500000 -0.000000 Mg\n0.745236 0.500000 0.000000 Mg\n0.255014 -0.000000 -0.000000 O\n0.744986 0.000000 0.000000 O\n0.248142 0.500000 0.500000 O\n0.751858 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Y",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-O-Y",
"density": 4.95855978822333,
"density_atomic": 0.08827785252440144,
"volume": 181.2459132439514,
"volume_molar": 6.8218025108113975,
"formula_full": "Y1 Hf1 Mg6 O8",
"formula_reduced": "YHfMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -109.17601622,
"energy_per_atom": -6.82350101375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.68001622,
"band_gap": 5.8153,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.433000Z",
"spacegroup": 123
},
{
"id": "mp-1236305",
"created_at": "2022-09-04T14:47:13.944207Z",
"structure_string": "Li1 Tb4 Al2 Fe2 O12\n1.0\n5.422699 -0.014286 0.052476\n-0.017827 5.541035 -0.204999\n0.073420 -0.272999 7.927869\nLi Tb Al Fe O\n1 4 2 2 12\ndirect\n0.460392 0.298540 0.919048 Li\n0.522597 0.544676 0.252289 Tb\n0.989336 0.052230 0.242249 Tb\n0.523205 0.573983 0.677300 Tb\n0.000671 0.989706 0.725146 Tb\n0.010792 0.512199 0.489368 Al\n0.513126 0.929364 0.012234 Al\n0.006057 0.482962 0.997568 Fe\n0.489570 0.033749 0.484749 Fe\n0.386963 0.938831 0.228833 O\n0.109681 0.456525 0.254875 O\n0.588441 0.987899 0.784678 O\n0.916435 0.552246 0.755562 O\n0.794117 0.761151 0.078279 O\n0.729521 0.320410 0.454249 O\n0.211933 0.260989 0.559412 O\n0.355470 0.622902 0.948517 O\n0.170805 0.137725 0.964580 O\n0.245284 0.748099 0.534753 O\n0.777016 0.783864 0.463289 O\n0.698589 0.250048 0.074809 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Li",
"Tb",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Li-O-Tb",
"density": 6.982434303861367,
"density_atomic": 0.08827787620468362,
"volume": 237.88519732066047,
"volume_molar": 6.82180068088282,
"formula_full": "Li1 Tb4 Al2 Fe2 O12",
"formula_reduced": "LiTb4Al2(FeO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -168.97338393,
"energy_per_atom": -8.046351615714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.21738393,
"band_gap": 1.6254,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0007045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.381000Z",
"spacegroup": 1
},
{
"id": "mp-1200040",
"created_at": "2022-09-04T14:42:44.617170Z",
"structure_string": "Na2 Ga22 O36\n1.0\n9.081017 0.000000 0.000000\n0.000000 8.713109 0.000000\n0.000000 4.167178 8.589562\nNa Ga O\n2 22 36\ndirect\n0.250000 0.980998 0.059254 Na\n0.750000 0.019002 0.940746 Na\n0.923438 0.322253 0.048392 Ga\n0.423438 0.677747 0.951608 Ga\n0.076562 0.677747 0.951608 Ga\n0.576562 0.322253 0.048392 Ga\n0.250000 0.329897 0.044367 Ga\n0.750000 0.670103 0.955633 Ga\n0.414432 0.986739 0.359306 Ga\n0.914432 0.013261 0.640694 Ga\n0.585568 0.013261 0.640694 Ga\n0.085568 0.986739 0.359306 Ga\n0.750000 0.997318 0.362952 Ga\n0.250000 0.002682 0.637048 Ga\n0.921983 0.710900 0.257456 Ga\n0.421983 0.289100 0.742544 Ga\n0.078017 0.289100 0.742544 Ga\n0.578017 0.710900 0.257456 Ga\n0.424063 0.369458 0.346631 Ga\n0.924063 0.630542 0.653369 Ga\n0.575937 0.630542 0.653369 Ga\n0.075937 0.369458 0.346631 Ga\n0.750000 0.350107 0.539525 Ga\n0.250000 0.649893 0.460475 Ga\n0.415254 0.135686 0.477444 O\n0.915254 0.864314 0.522556 O\n0.584746 0.864314 0.522556 O\n0.084746 0.135686 0.477444 O\n0.250000 0.861097 0.509453 O\n0.750000 0.138903 0.490547 O\n0.917091 0.107056 0.233473 O\n0.417091 0.892944 0.766527 O\n0.082909 0.892944 0.766527 O\n0.582909 0.107056 0.233473 O\n0.250000 0.113379 0.225892 O\n0.750000 0.886621 0.774108 O\n0.420828 0.420370 0.133073 O\n0.920828 0.579630 0.866927 O\n0.579172 0.579630 0.866927 O\n0.079172 0.420370 0.133073 O\n0.750000 0.423160 0.112556 O\n0.250000 0.576840 0.887444 O\n0.406695 0.792503 0.305542 O\n0.906695 0.207497 0.694458 O\n0.593305 0.207497 0.694458 O\n0.093305 0.792503 0.305542 O\n0.250000 0.472727 0.376098 O\n0.750000 0.527273 0.623902 O\n0.915633 0.745572 0.049907 O\n0.415633 0.254428 0.950093 O\n0.084367 0.254428 0.950093 O\n0.584367 0.745572 0.049907 O\n0.908245 0.472613 0.379918 O\n0.408245 0.527387 0.620082 O\n0.091755 0.527387 0.620082 O\n0.591755 0.472613 0.379918 O\n0.750000 0.815162 0.281922 O\n0.250000 0.184838 0.718078 O\n0.250000 0.729507 0.043019 O\n0.750000 0.270493 0.956981 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Na",
"Ga",
"O"
],
"chemical_system": "Ga-Na-O",
"density": 5.267345319506484,
"density_atomic": 0.08828208790693419,
"volume": 679.6395670121804,
"volume_molar": 6.821475231021338,
"formula_full": "Na2 Ga22 O36",
"formula_reduced": "NaGa11O18",
"formula_anonymous": "AB11C18",
"energy": -375.4932555900001,
"energy_per_atom": -6.258220926500002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.76125559,
"band_gap": 0.0714000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0024736,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.444000Z",
"spacegroup": 11
}
]
}