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=77",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=75",
"results": [
{
"id": "mp-626143",
"created_at": "2022-09-04T14:48:15.391362Z",
"structure_string": "Mg1 H2 O2\n1.0\n1.585117 2.757685 0.000000\n-1.585117 2.757685 0.000000\n0.000000 0.421957 4.872083\nMg H O\n1 2 2\ndirect\n0.030475 0.969525 0.000000 Mg\n0.807008 0.587576 0.592471 H\n0.412424 0.192992 0.407529 H\n0.716138 0.658660 0.784642 O\n0.341340 0.283862 0.215358 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mg",
"H",
"O"
],
"chemical_system": "H-Mg-O",
"density": 2.2735974596783657,
"density_atomic": 0.1173868232686906,
"volume": 42.594218505728996,
"volume_molar": 5.130167588073937,
"formula_full": "Mg1 H2 O2",
"formula_reduced": "Mg(HO)2",
"formula_anonymous": "AB2C2",
"energy": -28.28231701,
"energy_per_atom": -5.656463402,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.90831701,
"band_gap": 4.2054,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.085000Z",
"spacegroup": 5
},
{
"id": "mp-1175418",
"created_at": "2022-09-04T14:42:49.023828Z",
"structure_string": "Li9 Co7 O16\n1.0\n2.898044 4.929980 0.000000\n-2.898044 4.929980 0.000000\n0.000000 1.737471 9.540966\nLi Co O\n9 7 16\ndirect\n0.378127 0.869888 0.753870 Li\n0.621873 0.130112 0.246130 Li\n0.869888 0.378127 0.753870 Li\n0.874559 0.874559 0.755718 Li\n0.125441 0.125441 0.244282 Li\n0.376645 0.376645 0.755547 Li\n0.623355 0.623355 0.244453 Li\n0.130112 0.621873 0.246130 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.250144 0.250144 0.499400 Co\n0.749856 0.749856 0.500600 Co\n0.750089 0.249911 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.249911 0.750089 0.500000 Co\n0.163993 0.700708 0.891976 O\n0.434082 0.932100 0.381756 O\n0.700708 0.163993 0.891976 O\n0.696507 0.696507 0.894179 O\n0.928538 0.928538 0.384892 O\n0.185123 0.185123 0.893304 O\n0.429792 0.429792 0.382920 O\n0.932100 0.434082 0.381756 O\n0.565918 0.067900 0.618244 O\n0.836007 0.299292 0.108024 O\n0.067900 0.565918 0.618244 O\n0.071462 0.071462 0.615108 O\n0.303493 0.303493 0.105821 O\n0.570208 0.570208 0.617080 O\n0.814877 0.814877 0.106696 O\n0.299292 0.836007 0.108024 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.4523480388031835,
"density_atomic": 0.11737551264566641,
"volume": 272.62926720159857,
"volume_molar": 5.130661944948994,
"formula_full": "Li9 Co7 O16",
"formula_reduced": "Li9Co7O16",
"formula_anonymous": "A7B9C16",
"energy": -201.4207081,
"energy_per_atom": -6.294397128125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.9627081,
"band_gap": 0.6335000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.966000Z",
"spacegroup": 12
},
{
"id": "mp-850221",
"created_at": "2022-09-04T14:39:08.109713Z",
"structure_string": "H56 Ru2 S4 N12 O20\n1.0\n10.053462 0.000000 0.000000\n0.000000 6.332615 0.000000\n0.000000 1.217439 12.579172\nH Ru S N O\n56 2 4 12 20\ndirect\n0.623323 0.835519 0.332494 H\n0.876677 0.835519 0.832494 H\n0.376677 0.164481 0.667506 H\n0.123323 0.164481 0.167506 H\n0.497158 0.680922 0.371966 H\n0.002842 0.680922 0.871966 H\n0.502842 0.319078 0.628034 H\n0.997158 0.319078 0.128034 H\n0.471202 0.903974 0.298253 H\n0.028798 0.903974 0.798253 H\n0.528798 0.096026 0.701747 H\n0.971202 0.096026 0.201747 H\n0.376925 0.620457 0.522663 H\n0.123075 0.620457 0.022663 H\n0.623075 0.379543 0.477337 H\n0.876925 0.379543 0.977337 H\n0.378459 0.716468 0.641741 H\n0.121541 0.716468 0.141741 H\n0.621541 0.283532 0.358259 H\n0.878459 0.283532 0.858259 H\n0.271001 0.804377 0.550390 H\n0.228999 0.804377 0.050390 H\n0.728999 0.195623 0.449610 H\n0.771001 0.195623 0.949610 H\n0.034529 0.150380 0.411331 H\n0.465471 0.150380 0.911331 H\n0.965471 0.849620 0.588669 H\n0.534529 0.849620 0.088669 H\n0.891380 0.047273 0.423523 H\n0.608620 0.047273 0.923523 H\n0.108620 0.952727 0.576477 H\n0.391380 0.952727 0.076477 H\n0.767482 0.390319 0.657805 H\n0.732518 0.390319 0.157805 H\n0.232518 0.609681 0.342195 H\n0.267482 0.609681 0.842195 H\n0.791485 0.141719 0.685257 H\n0.708515 0.141719 0.185257 H\n0.208515 0.858281 0.314743 H\n0.291485 0.858281 0.814743 H\n0.097194 0.566390 0.640072 H\n0.402806 0.566390 0.140072 H\n0.902806 0.433610 0.359928 H\n0.597194 0.433610 0.859928 H\n0.995977 0.351220 0.653726 H\n0.504023 0.351220 0.153726 H\n0.004023 0.648780 0.346274 H\n0.495977 0.648780 0.846274 H\n0.139380 0.339697 0.581081 H\n0.360620 0.339697 0.081081 H\n0.860620 0.660303 0.418919 H\n0.639380 0.660303 0.918919 H\n0.144908 0.334442 0.714934 H\n0.355092 0.334442 0.214935 H\n0.855092 0.665558 0.285066 H\n0.644908 0.665558 0.785066 H\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.676689 0.811889 0.578200 S\n0.823311 0.811889 0.078200 S\n0.323311 0.188111 0.421800 S\n0.176689 0.188111 0.921800 S\n0.527802 0.836612 0.360214 N\n0.972198 0.836612 0.860214 N\n0.472198 0.163388 0.639786 N\n0.027802 0.163388 0.139786 N\n0.367168 0.755152 0.561660 N\n0.132832 0.755152 0.061660 N\n0.632832 0.244848 0.438340 N\n0.867168 0.244848 0.938340 N\n0.095712 0.400790 0.647086 N\n0.404288 0.400790 0.147086 N\n0.904288 0.599210 0.352914 N\n0.595712 0.599210 0.852914 N\n0.715747 0.882129 0.686566 O\n0.784253 0.882129 0.186566 O\n0.284253 0.117871 0.313434 O\n0.215747 0.117871 0.813434 O\n0.648791 0.574049 0.596695 O\n0.851209 0.574049 0.096695 O\n0.351209 0.425951 0.403305 O\n0.148791 0.425951 0.903305 O\n0.805107 0.835403 0.509905 O\n0.694893 0.835403 0.009905 O\n0.194893 0.164597 0.490095 O\n0.305107 0.164597 0.990095 O\n0.943428 0.155909 0.380484 O\n0.556572 0.155909 0.880484 O\n0.056572 0.844091 0.619516 O\n0.443428 0.844091 0.119516 O\n0.832086 0.283546 0.690104 O\n0.667914 0.283546 0.190104 O\n0.167914 0.716454 0.309896 O\n0.332086 0.716454 0.809896 O\n",
"nsites": 94,
"nelements": 5,
"elements": [
"H",
"Ru",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-Ru-S",
"density": 1.8141082795837842,
"density_atomic": 0.11737539644250525,
"volume": 800.8492652550455,
"volume_molar": 5.130667024370703,
"formula_full": "H56 Ru2 S4 N12 O20",
"formula_reduced": "H28RuS2(N3O5)2",
"formula_anonymous": "AB2C6D10E28",
"energy": -512.36915491,
"energy_per_atom": -5.450735690531915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.29715491,
"band_gap": 2.3276000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.803000Z",
"spacegroup": 14
},
{
"id": "mp-698362",
"created_at": "2022-09-04T14:44:19.247320Z",
"structure_string": "H88 Ir4 C12 N24 O32\n1.0\n9.705013 0.000000 0.000000\n0.000000 10.426053 0.000000\n0.000000 0.000000 13.472595\nH Ir C N O\n88 4 12 24 32\ndirect\n0.647052 0.006902 0.833350 H\n0.352948 0.993098 0.833350 H\n0.147052 0.493098 0.666650 H\n0.852948 0.506902 0.666650 H\n0.352948 0.993098 0.166650 H\n0.647052 0.006902 0.166650 H\n0.852948 0.506902 0.333350 H\n0.147052 0.493098 0.333350 H\n0.597033 0.854261 0.851006 H\n0.402967 0.145739 0.851006 H\n0.097033 0.645739 0.648994 H\n0.902967 0.354261 0.648994 H\n0.402967 0.145739 0.148994 H\n0.597033 0.854261 0.148994 H\n0.902967 0.354261 0.351006 H\n0.097033 0.645739 0.351006 H\n0.728432 0.914077 0.915441 H\n0.271568 0.085923 0.915441 H\n0.228432 0.585923 0.584559 H\n0.771568 0.414077 0.584559 H\n0.271568 0.085923 0.084559 H\n0.728432 0.914077 0.084559 H\n0.771568 0.414077 0.415441 H\n0.228432 0.585923 0.415441 H\n0.550857 0.239106 0.939391 H\n0.449143 0.760894 0.939391 H\n0.050857 0.260894 0.560609 H\n0.949143 0.739106 0.560609 H\n0.449143 0.760894 0.060609 H\n0.550857 0.239106 0.060609 H\n0.949143 0.739106 0.439391 H\n0.050857 0.260894 0.439391 H\n0.688216 0.181058 0.000000 H\n0.311784 0.818942 0.000000 H\n0.188216 0.318942 0.500000 H\n0.811784 0.681058 0.500000 H\n0.018966 0.351508 0.840194 H\n0.981034 0.648492 0.840194 H\n0.518966 0.148492 0.659806 H\n0.481034 0.851508 0.659806 H\n0.981034 0.648492 0.159806 H\n0.018966 0.351508 0.159806 H\n0.481034 0.851508 0.340194 H\n0.518966 0.148492 0.340194 H\n0.915722 0.278410 0.922081 H\n0.084278 0.721590 0.922081 H\n0.415722 0.221590 0.577919 H\n0.584278 0.778410 0.577919 H\n0.084278 0.721590 0.077919 H\n0.915722 0.278410 0.077919 H\n0.584278 0.778410 0.422081 H\n0.415722 0.221590 0.422081 H\n0.853308 0.395751 0.852775 H\n0.146692 0.604249 0.852775 H\n0.353308 0.104249 0.647225 H\n0.646692 0.895751 0.647225 H\n0.146692 0.604249 0.147225 H\n0.853308 0.395751 0.147225 H\n0.646692 0.895751 0.352775 H\n0.353308 0.104249 0.352775 H\n0.746827 0.571496 0.938777 H\n0.253173 0.428504 0.938777 H\n0.246827 0.928504 0.561223 H\n0.753173 0.071496 0.561223 H\n0.253173 0.428504 0.061223 H\n0.746827 0.571496 0.061223 H\n0.753173 0.071496 0.438777 H\n0.246827 0.928504 0.438777 H\n0.824004 0.690595 0.000000 H\n0.175996 0.309405 0.000000 H\n0.324004 0.809405 0.500000 H\n0.675996 0.190595 0.500000 H\n0.767465 0.149011 0.730074 H\n0.232535 0.850989 0.730074 H\n0.267465 0.350989 0.769926 H\n0.732535 0.649011 0.769926 H\n0.232535 0.850989 0.269926 H\n0.767465 0.149011 0.269926 H\n0.732535 0.649011 0.230074 H\n0.267465 0.350989 0.230074 H\n0.660961 0.241720 0.784499 H\n0.339039 0.758281 0.784499 H\n0.160961 0.258281 0.715501 H\n0.839039 0.741719 0.715501 H\n0.339039 0.758281 0.215501 H\n0.660961 0.241720 0.215501 H\n0.839039 0.741719 0.284499 H\n0.160961 0.258281 0.284499 H\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.998359 0.075377 0.000000 C\n0.001641 0.924623 0.000000 C\n0.498359 0.424623 0.500000 C\n0.501641 0.575377 0.500000 C\n0.523324 0.428078 0.827169 C\n0.476676 0.571921 0.827169 C\n0.023324 0.071922 0.672831 C\n0.976676 0.928079 0.672831 C\n0.476676 0.571921 0.172831 C\n0.523324 0.428078 0.172831 C\n0.976676 0.928079 0.327169 C\n0.023324 0.071922 0.327169 C\n0.632899 0.935625 0.886071 N\n0.367101 0.064375 0.886071 N\n0.132899 0.564375 0.613929 N\n0.867101 0.435625 0.613929 N\n0.367101 0.064375 0.113929 N\n0.632899 0.935625 0.113929 N\n0.867101 0.435625 0.386071 N\n0.132899 0.564375 0.386071 N\n0.582361 0.186546 0.000000 N\n0.417639 0.813454 0.000000 N\n0.082361 0.313454 0.500000 N\n0.917639 0.686546 0.500000 N\n0.939781 0.366341 0.890479 N\n0.060219 0.633659 0.890479 N\n0.439781 0.133659 0.609521 N\n0.560219 0.866341 0.609521 N\n0.060219 0.633659 0.109521 N\n0.939781 0.366341 0.109521 N\n0.560219 0.866341 0.390479 N\n0.439781 0.133659 0.390479 N\n0.806186 0.592415 0.000000 N\n0.193814 0.407585 0.000000 N\n0.306186 0.907585 0.500000 N\n0.693814 0.092415 0.500000 N\n0.880502 0.128260 0.000000 O\n0.119498 0.871740 0.000000 O\n0.380502 0.371740 0.500000 O\n0.619498 0.628260 0.500000 O\n0.112818 0.134227 0.000000 O\n0.887182 0.865773 0.000000 O\n0.612818 0.365773 0.500000 O\n0.387182 0.634227 0.500000 O\n0.652129 0.405803 0.824727 O\n0.347871 0.594197 0.824727 O\n0.152129 0.094197 0.675273 O\n0.847871 0.905803 0.675273 O\n0.347871 0.594197 0.175273 O\n0.652129 0.405803 0.175273 O\n0.847871 0.905803 0.324727 O\n0.152129 0.094197 0.324727 O\n0.430466 0.342456 0.832405 O\n0.569534 0.657544 0.832405 O\n0.930466 0.157544 0.667595 O\n0.069534 0.842456 0.667595 O\n0.569534 0.657544 0.167595 O\n0.430466 0.342456 0.167595 O\n0.069534 0.842456 0.332405 O\n0.930466 0.157544 0.332405 O\n0.672130 0.153786 0.756920 O\n0.327870 0.846214 0.756920 O\n0.172130 0.346214 0.743080 O\n0.827870 0.653786 0.743080 O\n0.327870 0.846214 0.243080 O\n0.672130 0.153786 0.243080 O\n0.827870 0.653786 0.256920 O\n0.172130 0.346214 0.256920 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"H",
"Ir",
"C",
"N",
"O"
],
"chemical_system": "C-H-Ir-N-O",
"density": 2.253280141286036,
"density_atomic": 0.11736880376967801,
"volume": 1363.2242543255406,
"volume_molar": 5.130955216871528,
"formula_full": "H88 Ir4 C12 N24 O32",
"formula_reduced": "H22IrC3(N3O4)2",
"formula_anonymous": "AB3C6D8E22",
"energy": -944.7909026,
"energy_per_atom": -5.9049431412499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -914.1429026,
"band_gap": 2.7618,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.696000Z",
"spacegroup": 58
},
{
"id": "mp-728290",
"created_at": "2022-09-04T14:45:35.605263Z",
"structure_string": "V4 H48 N12 O20 F8\n1.0\n6.934942 0.000000 0.000000\n0.000000 8.433866 0.000000\n0.000000 0.000000 13.403005\nV H N O F\n4 48 12 20 8\ndirect\n0.834628 0.503074 0.399736 V\n0.665372 0.496926 0.899736 V\n0.334628 0.996926 0.600264 V\n0.165372 0.003074 0.100264 V\n0.809875 0.782218 0.173507 H\n0.690125 0.217782 0.673507 H\n0.309875 0.717782 0.826493 H\n0.190125 0.282218 0.326493 H\n0.643422 0.643395 0.210999 H\n0.856578 0.356605 0.710999 H\n0.143422 0.856605 0.789001 H\n0.356578 0.143395 0.289001 H\n0.650970 0.704511 0.090829 H\n0.849030 0.295489 0.590829 H\n0.150970 0.795489 0.909171 H\n0.349030 0.204511 0.409171 H\n0.569660 0.831643 0.180016 H\n0.930340 0.168357 0.680016 H\n0.069660 0.668357 0.819984 H\n0.430340 0.331643 0.319984 H\n0.998106 0.077063 0.463371 H\n0.501894 0.922937 0.963371 H\n0.498106 0.422937 0.536629 H\n0.001894 0.577063 0.036629 H\n0.931188 0.051409 0.342180 H\n0.568812 0.948591 0.842180 H\n0.431188 0.448591 0.657820 H\n0.068812 0.551409 0.157820 H\n0.840717 0.928732 0.428487 H\n0.659283 0.071268 0.928487 H\n0.340717 0.571268 0.571513 H\n0.159283 0.428732 0.071513 H\n0.773034 0.123686 0.429085 H\n0.726966 0.876314 0.929085 H\n0.273034 0.376314 0.570915 H\n0.226966 0.623686 0.070915 H\n0.760261 0.298684 0.076860 H\n0.739739 0.701316 0.576860 H\n0.260261 0.201316 0.923140 H\n0.239739 0.798684 0.423140 H\n0.669803 0.328920 0.195159 H\n0.830197 0.671080 0.695159 H\n0.169803 0.171080 0.804841 H\n0.330197 0.828920 0.304841 H\n0.565134 0.196018 0.114008 H\n0.934866 0.803982 0.614008 H\n0.065134 0.303982 0.885992 H\n0.434866 0.696018 0.385992 H\n0.785716 0.157365 0.164937 H\n0.714284 0.842635 0.664937 H\n0.285716 0.342635 0.835063 H\n0.214284 0.657365 0.335063 H\n0.668138 0.740557 0.163679 N\n0.831862 0.259443 0.663679 N\n0.168138 0.759443 0.836321 N\n0.331862 0.240557 0.336321 N\n0.885349 0.045020 0.416365 N\n0.614651 0.954980 0.916365 N\n0.385349 0.454980 0.583635 N\n0.114651 0.545020 0.083635 N\n0.694971 0.245250 0.138974 N\n0.805029 0.754750 0.638974 N\n0.194971 0.254750 0.861026 N\n0.305029 0.745250 0.361026 N\n0.993822 0.522884 0.283147 O\n0.506178 0.477116 0.783147 O\n0.493822 0.977116 0.716853 O\n0.006178 0.022884 0.216853 O\n0.773513 0.723179 0.390221 O\n0.726487 0.276821 0.890221 O\n0.273513 0.776821 0.609779 O\n0.226487 0.223179 0.109779 O\n0.641476 0.643412 0.458803 O\n0.858524 0.356588 0.958803 O\n0.141476 0.856588 0.541197 O\n0.358524 0.143412 0.041197 O\n0.996296 0.503042 0.488998 O\n0.503704 0.496958 0.988998 O\n0.496296 0.996958 0.511002 O\n0.003704 0.003042 0.011002 O\n0.954241 0.355934 0.306643 O\n0.545759 0.644066 0.806643 O\n0.454241 0.144066 0.693357 O\n0.045759 0.855934 0.193357 O\n0.681799 0.327986 0.458567 F\n0.818201 0.672014 0.958567 F\n0.181799 0.172014 0.541433 F\n0.318201 0.827986 0.041433 F\n0.587212 0.476354 0.280541 F\n0.912788 0.523646 0.780541 F\n0.087212 0.023646 0.719459 F\n0.412788 0.976354 0.219459 F\n",
"nsites": 92,
"nelements": 5,
"elements": [
"V",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-V",
"density": 1.8899092188498803,
"density_atomic": 0.11735892371581666,
"volume": 783.9199362698399,
"volume_molar": 5.131387174768703,
"formula_full": "V4 H48 N12 O20 F8",
"formula_reduced": "VH12N3O5F2",
"formula_anonymous": "AB2C3D5E12",
"energy": -502.9003609,
"energy_per_atom": -5.466308270652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.85236090000006,
"band_gap": 2.7016,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.239000Z",
"spacegroup": 19
},
{
"id": "mp-504975",
"created_at": "2022-09-04T14:40:19.970472Z",
"structure_string": "Mn1 Al2 P2 H18 O18\n1.0\n5.254029 0.000000 0.000000\n-2.398400 6.585892 0.000000\n-2.084356 -1.803364 10.096357\nMn Al P H O\n1 2 2 18 18\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.990859 0.086795 0.336361 P\n0.009141 0.913205 0.663639 P\n0.167860 0.673470 0.511795 H\n0.832140 0.326530 0.488205 H\n0.377828 0.288924 0.667536 H\n0.622172 0.711076 0.332464 H\n0.299725 0.479396 0.718236 H\n0.700275 0.520604 0.281764 H\n0.663398 0.588112 0.902191 H\n0.336602 0.411888 0.097809 H\n0.806218 0.596514 0.051828 H\n0.193782 0.403486 0.948172 H\n0.695680 0.054977 0.788435 H\n0.304320 0.945023 0.211565 H\n0.462221 0.006001 0.867760 H\n0.537779 0.993999 0.132240 H\n0.910460 0.347898 0.181593 H\n0.089540 0.652102 0.818407 H\n0.102022 0.579152 0.242209 H\n0.897978 0.420848 0.757791 H\n0.194134 0.968301 0.350923 O\n0.805866 0.031699 0.649077 O\n0.128102 0.304111 0.424254 O\n0.871898 0.695889 0.575746 O\n0.904669 0.105638 0.188360 O\n0.095331 0.894362 0.811640 O\n0.278855 0.037930 0.621662 O\n0.721145 0.962070 0.378338 O\n0.357164 0.710625 0.497187 O\n0.642836 0.289375 0.502813 O\n0.442626 0.444740 0.679332 O\n0.557374 0.555260 0.320668 O\n0.736607 0.676464 0.989129 O\n0.263393 0.323536 0.010871 O\n0.667832 0.069114 0.880043 O\n0.332168 0.930886 0.119957 O\n0.914672 0.493248 0.188737 O\n0.085328 0.506752 0.811263 O\n",
"nsites": 41,
"nelements": 5,
"elements": [
"Mn",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Mn-O-P",
"density": 2.2671392495881624,
"density_atomic": 0.11735783471484855,
"volume": 349.3588655552498,
"volume_molar": 5.131434790555195,
"formula_full": "Mn1 Al2 P2 H18 O18",
"formula_reduced": "MnAl2P2(HO)18",
"formula_anonymous": "AB2C2D18E18",
"energy": -253.07094607,
"energy_per_atom": -6.172462099268293,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.03694607,
"band_gap": 3.9537,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0004225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.901000Z",
"spacegroup": 2
},
{
"id": "mp-626308",
"created_at": "2022-09-04T14:48:12.415424Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.172528 0.000000 0.000000\n0.318684 6.311196 0.000000\n0.035817 0.496551 11.811763\nCa H O\n2 32 20\ndirect\n0.007488 0.032374 0.536575 Ca\n0.002603 0.003513 0.995638 Ca\n0.721340 0.628542 0.380091 H\n0.959189 0.724421 0.366920 H\n0.059782 0.312371 0.340180 H\n0.285813 0.366170 0.402686 H\n0.270114 0.924097 0.344545 H\n0.347410 0.693788 0.409117 H\n0.674113 0.034178 0.361787 H\n0.629993 0.274483 0.405976 H\n0.059066 0.681258 0.832656 H\n0.300673 0.630639 0.893821 H\n0.699234 0.389134 0.902972 H\n0.936254 0.369141 0.841611 H\n0.720323 0.996721 0.805198 H\n0.620883 0.847748 0.901392 H\n0.366651 0.084986 0.827974 H\n0.363834 0.301380 0.900311 H\n0.186667 0.288254 0.715934 H\n0.283023 0.398924 0.602806 H\n0.726997 0.636007 0.593125 H\n0.971581 0.567307 0.618161 H\n0.613972 0.276292 0.613834 H\n0.553252 0.035930 0.633655 H\n0.280048 0.818603 0.720802 H\n0.382401 0.732807 0.606190 H\n0.712804 0.338225 0.106693 H\n0.959281 0.319450 0.146839 H\n0.078408 0.674737 0.183854 H\n0.278328 0.609850 0.098254 H\n0.364051 0.271071 0.104292 H\n0.386373 0.024683 0.129692 H\n0.715179 0.859791 0.173317 H\n0.613006 0.700956 0.089237 H\n0.493291 0.503903 0.437081 O\n0.475610 0.484317 0.941357 O\n0.491666 0.506713 0.563782 O\n0.489090 0.481564 0.067458 O\n0.815140 0.716642 0.330122 O\n0.170762 0.258969 0.393737 O\n0.223445 0.813235 0.398221 O\n0.739452 0.153259 0.397348 O\n0.192380 0.745430 0.854574 O\n0.831942 0.291777 0.885620 O\n0.748490 0.868494 0.854237 O\n0.268307 0.190761 0.860452 O\n0.144861 0.332253 0.637364 O\n0.873719 0.694429 0.603156 O\n0.674126 0.132408 0.643111 O\n0.319523 0.866687 0.641929 O\n0.836175 0.235701 0.130820 O\n0.135758 0.699556 0.107589 O\n0.276187 0.142200 0.122990 O\n0.662506 0.851058 0.095259 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ca",
"H",
"O"
],
"chemical_system": "Ca-H-O",
"density": 1.5604267743836246,
"density_atomic": 0.11735572992136162,
"volume": 460.1394413053766,
"volume_molar": 5.131526823645808,
"formula_full": "Ca2 H32 O20",
"formula_reduced": "Ca(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.19382654000003,
"energy_per_atom": -5.26284863962963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.45382654,
"band_gap": 3.3662,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.880000Z",
"spacegroup": 1
},
{
"id": "mp-1222987",
"created_at": "2022-09-04T14:41:17.775481Z",
"structure_string": "La1 Ni5 H6\n1.0\n2.650680 -4.591113 0.000000\n2.650680 4.591113 0.000000\n0.000000 0.000000 4.201294\nLa Ni H\n1 5 6\ndirect\n0.666667 0.333333 0.896149 La\n0.646460 0.823230 0.499486 Ni\n0.176770 0.823230 0.499486 Ni\n0.176770 0.353540 0.499486 Ni\n0.000000 0.000000 0.049444 Ni\n0.333333 0.666667 0.016263 Ni\n0.674789 0.837395 0.886943 H\n0.162605 0.837395 0.886943 H\n0.162605 0.325211 0.886943 H\n0.312623 0.156312 0.361532 H\n0.843688 0.156312 0.361532 H\n0.843688 0.687377 0.361532 H\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"Ni",
"H"
],
"chemical_system": "H-La-Ni",
"density": 7.119528146518337,
"density_atomic": 0.11735264787356202,
"volume": 102.2558946682569,
"volume_molar": 5.131661593599805,
"formula_full": "La1 Ni5 H6",
"formula_reduced": "LaNi5H6",
"formula_anonymous": "AB5C6",
"energy": -57.91221535999999,
"energy_per_atom": -4.826017946666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.83821536000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0142397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.547000Z",
"spacegroup": 156
},
{
"id": "mp-773092",
"created_at": "2022-09-04T14:44:10.134147Z",
"structure_string": "Al4 Ni4 H64 N4 O24 F24\n1.0\n6.528508 0.000000 0.000000\n0.000000 12.673711 0.000000\n0.000000 1.043401 12.770912\nAl Ni H N O F\n4 4 64 4 24 24\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.464516 0.769062 0.693159 Ni\n0.035484 0.769062 0.193159 Ni\n0.964516 0.230938 0.806841 Ni\n0.535484 0.230938 0.306841 Ni\n0.408311 0.971206 0.630882 H\n0.648685 0.954843 0.623599 H\n0.091689 0.971206 0.130882 H\n0.851315 0.954843 0.123599 H\n0.217464 0.873030 0.806660 H\n0.097425 0.857904 0.698935 H\n0.630533 0.846415 0.860747 H\n0.282536 0.873030 0.306660 H\n0.402575 0.857904 0.198935 H\n0.869467 0.846415 0.360747 H\n0.302527 0.828886 0.506461 H\n0.197473 0.828886 0.006461 H\n0.827199 0.770803 0.610991 H\n0.539942 0.731245 0.895490 H\n0.672801 0.770803 0.110991 H\n0.960058 0.731245 0.395490 H\n0.996385 0.686067 0.940722 H\n0.232051 0.711460 0.533421 H\n0.020348 0.688411 0.811232 H\n0.503615 0.686067 0.440722 H\n0.267949 0.711460 0.033421 H\n0.479652 0.688411 0.311232 H\n0.751420 0.649275 0.608628 H\n0.840519 0.608827 0.872477 H\n0.748580 0.649275 0.108628 H\n0.093300 0.579326 0.889482 H\n0.450622 0.570888 0.778403 H\n0.659481 0.608827 0.372477 H\n0.276242 0.573581 0.689066 H\n0.406700 0.579326 0.389482 H\n0.049378 0.570888 0.278403 H\n0.223758 0.573581 0.189066 H\n0.776242 0.426419 0.810934 H\n0.950622 0.429112 0.721597 H\n0.593300 0.420674 0.610518 H\n0.723758 0.426419 0.310934 H\n0.340519 0.391173 0.627523 H\n0.549378 0.429112 0.221597 H\n0.906700 0.420674 0.110518 H\n0.251420 0.350725 0.891372 H\n0.159481 0.391173 0.127523 H\n0.248580 0.350725 0.391372 H\n0.520348 0.311589 0.688768 H\n0.732051 0.288540 0.966579 H\n0.496385 0.313933 0.559278 H\n0.979652 0.311589 0.188768 H\n0.767949 0.288540 0.466579 H\n0.003615 0.313933 0.059278 H\n0.039942 0.268755 0.604510 H\n0.327199 0.229197 0.889009 H\n0.460058 0.268755 0.104510 H\n0.172801 0.229197 0.389009 H\n0.802527 0.171114 0.993539 H\n0.697473 0.171114 0.493539 H\n0.130533 0.153585 0.639253 H\n0.597425 0.142096 0.801065 H\n0.717464 0.126970 0.693340 H\n0.369467 0.153585 0.139253 H\n0.902575 0.142096 0.301065 H\n0.782536 0.126970 0.193340 H\n0.148685 0.045157 0.876401 H\n0.908311 0.028794 0.869118 H\n0.351315 0.045157 0.376401 H\n0.591689 0.028794 0.369118 H\n0.985955 0.639981 0.877573 N\n0.514045 0.639981 0.377573 N\n0.485955 0.360019 0.622427 N\n0.014045 0.360019 0.122427 N\n0.524528 0.927535 0.659488 O\n0.975472 0.927535 0.159488 O\n0.185257 0.822359 0.754643 O\n0.314743 0.822359 0.254643 O\n0.604560 0.774701 0.837138 O\n0.349685 0.760245 0.541975 O\n0.895440 0.774701 0.337138 O\n0.150315 0.760245 0.041975 O\n0.744386 0.713564 0.647217 O\n0.755614 0.713564 0.147217 O\n0.361063 0.617289 0.732648 O\n0.138937 0.617289 0.232648 O\n0.861063 0.382711 0.767352 O\n0.638937 0.382711 0.267352 O\n0.244386 0.286436 0.852783 O\n0.255614 0.286436 0.352783 O\n0.849685 0.239755 0.958025 O\n0.104560 0.225299 0.662862 O\n0.650315 0.239755 0.458025 O\n0.395440 0.225299 0.162862 O\n0.685257 0.177641 0.745357 O\n0.814743 0.177641 0.245357 O\n0.024528 0.072465 0.840512 O\n0.475472 0.072465 0.340512 O\n0.696236 0.957269 0.910550 F\n0.298351 0.929136 0.931345 F\n0.803764 0.957269 0.410550 F\n0.201649 0.929136 0.431345 F\n0.955821 0.882456 0.589990 F\n0.544179 0.882456 0.089990 F\n0.444414 0.641597 0.987243 F\n0.055586 0.641597 0.487243 F\n0.619325 0.512291 0.867488 F\n0.752804 0.527735 0.558675 F\n0.252804 0.472265 0.941325 F\n0.119325 0.487709 0.632512 F\n0.880675 0.512291 0.367488 F\n0.747196 0.527735 0.058675 F\n0.247196 0.472265 0.441325 F\n0.380675 0.487709 0.132512 F\n0.944414 0.358403 0.512757 F\n0.555586 0.358403 0.012757 F\n0.455821 0.117544 0.910010 F\n0.044179 0.117544 0.410010 F\n0.798351 0.070864 0.568655 F\n0.196236 0.042731 0.589450 F\n0.701649 0.070864 0.068655 F\n0.303764 0.042731 0.089450 F\n",
"nsites": 124,
"nelements": 6,
"elements": [
"Al",
"Ni",
"H",
"N",
"O",
"F"
],
"chemical_system": "Al-F-H-N-Ni-O",
"density": 2.04792720202475,
"density_atomic": 0.11734971320826144,
"volume": 1056.6706693175827,
"volume_molar": 5.131789925478949,
"formula_full": "Al4 Ni4 H64 N4 O24 F24",
"formula_reduced": "AlNiH16N(OF)6",
"formula_anonymous": "ABCD6E6F16",
"energy": -661.1212009,
"energy_per_atom": -5.331622587903225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -621.9372009,
"band_gap": 5.667,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9961619,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.155000Z",
"spacegroup": 14
},
{
"id": "mp-1174377",
"created_at": "2022-09-04T14:40:33.987586Z",
"structure_string": "Li7 Co5 O12\n1.0\n1.437903 7.405720 0.000000\n-1.437903 7.405720 0.000000\n0.000000 6.686576 9.603449\nLi Co O\n7 5 12\ndirect\n0.500790 0.500790 0.245864 Li\n0.833751 0.833751 0.749084 Li\n0.166249 0.166249 0.250916 Li\n0.499210 0.499210 0.754136 Li\n0.160004 0.160004 0.758129 Li\n0.839996 0.839996 0.241871 Li\n0.500000 0.500000 0.000000 Li\n0.163172 0.163172 0.000697 Co\n0.836828 0.836828 0.999303 Co\n0.500000 0.500000 0.500000 Co\n0.166583 0.166583 0.498513 Co\n0.833417 0.833417 0.501487 Co\n0.668869 0.668869 0.889923 O\n0.996939 0.996939 0.390019 O\n0.323737 0.323737 0.897460 O\n0.659341 0.659341 0.383879 O\n0.330809 0.330809 0.379168 O\n0.984433 0.984433 0.884602 O\n0.340659 0.340659 0.616121 O\n0.676263 0.676263 0.102540 O\n0.003061 0.003061 0.609981 O\n0.331131 0.331131 0.110077 O\n0.015567 0.015567 0.115398 O\n0.669191 0.669191 0.620832 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.345584883392328,
"density_atomic": 0.11734298559809306,
"volume": 204.52862927999357,
"volume_molar": 5.132084145724912,
"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
"formula_anonymous": "A5B7C12",
"energy": -149.5842444,
"energy_per_atom": -6.23267685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.1502444,
"band_gap": 0.2096,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.515000Z",
"spacegroup": 12
},
{
"id": "mp-1228800",
"created_at": "2022-09-04T14:48:14.202792Z",
"structure_string": "Al2 H24 O10 F10\n1.0\n8.011860 0.000000 0.000000\n0.000000 3.734117 0.000000\n-4.254680 0.000000 13.103712\nAl H O F\n2 24 10 10\ndirect\n0.000566 0.020803 0.749987 Al\n0.000566 0.979197 0.249987 Al\n0.844713 0.765672 0.404888 H\n0.160619 0.784691 0.097168 H\n0.160619 0.215309 0.597168 H\n0.844713 0.234328 0.904888 H\n0.332995 0.224925 0.898626 H\n0.664202 0.240870 0.594444 H\n0.664202 0.759130 0.094444 H\n0.332995 0.775075 0.398626 H\n0.473064 0.455776 0.854938 H\n0.525022 0.458250 0.635499 H\n0.525022 0.541750 0.135499 H\n0.473064 0.544224 0.354938 H\n0.605697 0.799101 0.772392 H\n0.395147 0.806651 0.730678 H\n0.395147 0.193349 0.230678 H\n0.605697 0.200899 0.272392 H\n0.847078 0.792408 0.523828 H\n0.158068 0.813944 0.977128 H\n0.158068 0.186056 0.477128 H\n0.847078 0.207592 0.023828 H\n0.496788 0.479145 0.990050 H\n0.496788 0.520855 0.490050 H\n0.003759 0.514170 0.000997 H\n0.003759 0.485830 0.500997 H\n0.456344 0.323491 0.915411 O\n0.542893 0.340720 0.574837 O\n0.542893 0.659280 0.074837 O\n0.456344 0.676509 0.415411 O\n0.499327 0.647235 0.752381 O\n0.499327 0.352765 0.252381 O\n0.858803 0.625926 0.469543 O\n0.145660 0.648182 0.031827 O\n0.145660 0.351818 0.531827 O\n0.858803 0.374074 0.969543 O\n0.002433 0.523469 0.750693 F\n0.002433 0.476531 0.250693 F\n0.818488 0.022728 0.802965 F\n0.186666 0.021864 0.699360 F\n0.186666 0.978136 0.199360 F\n0.818488 0.977272 0.302965 F\n0.157465 0.033609 0.878633 F\n0.848205 0.028347 0.621728 F\n0.848205 0.971653 0.121728 F\n0.157465 0.966391 0.378633 F\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Al",
"H",
"O",
"F"
],
"chemical_system": "Al-F-H-O",
"density": 1.8134719351943605,
"density_atomic": 0.11733895578961023,
"volume": 392.02666915221573,
"volume_molar": 5.132260398496942,
"formula_full": "Al2 H24 O10 F10",
"formula_reduced": "AlH12(OF)5",
"formula_anonymous": "AB5C5D12",
"energy": -242.27480591,
"energy_per_atom": -5.266843606739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.78480591,
"band_gap": 6.3213,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0984286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.873000Z",
"spacegroup": 7
},
{
"id": "mp-972442",
"created_at": "2022-09-04T14:43:57.103395Z",
"structure_string": "Sn1 B1 O3\n1.0\n3.492841 0.000000 0.000000\n0.000000 3.492841 0.000000\n0.000000 0.000000 3.492841\nSn B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sn",
"B",
"O"
],
"chemical_system": "B-O-Sn",
"density": 6.917640374340761,
"density_atomic": 0.1173366150696252,
"volume": 42.61244452154257,
"volume_molar": 5.132362780728404,
"formula_full": "Sn1 B1 O3",
"formula_reduced": "SnBO3",
"formula_anonymous": "ABC3",
"energy": -31.71181589,
"energy_per_atom": -6.342363178,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.65081589,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.824000Z",
"spacegroup": 221
}
]
}