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=formation_energy_per_atom&page=27",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=25",
"results": [
{
"id": "mp-10124",
"created_at": "2022-09-04T14:44:28.071123Z",
"structure_string": "Tb2 Ni24 B12\n1.0\n3.678430 -4.774079 0.000000\n3.678430 4.774079 0.000000\n0.000000 0.000000 10.961446\nTb Ni B\n2 24 12\ndirect\n0.833201 0.833201 0.003576 Tb\n0.166799 0.166799 0.503576 Tb\n0.997594 0.631706 0.562732 Ni\n0.730688 0.342602 0.432175 Ni\n0.342602 0.730688 0.432175 Ni\n0.657398 0.269312 0.932175 Ni\n0.002406 0.368294 0.062732 Ni\n0.368294 0.002406 0.062732 Ni\n0.631706 0.997594 0.562732 Ni\n0.433207 0.433207 0.081545 Ni\n0.212521 0.473993 0.723487 Ni\n0.787479 0.526007 0.223487 Ni\n0.526007 0.787479 0.223487 Ni\n0.473993 0.212521 0.723487 Ni\n0.566793 0.566793 0.581545 Ni\n0.217616 0.217616 0.900821 Ni\n0.145772 0.882324 0.744357 Ni\n0.854228 0.117676 0.244357 Ni\n0.117676 0.854228 0.244357 Ni\n0.882324 0.145772 0.744357 Ni\n0.544213 0.805575 0.766762 Ni\n0.455787 0.194425 0.266762 Ni\n0.194425 0.455787 0.266762 Ni\n0.805575 0.544213 0.766762 Ni\n0.782384 0.782384 0.400821 Ni\n0.269312 0.657398 0.932175 Ni\n0.400104 0.987522 0.877464 B\n0.599896 0.012478 0.377464 B\n0.012478 0.599896 0.377464 B\n0.987522 0.400104 0.877464 B\n0.327591 0.758606 0.615134 B\n0.672409 0.241394 0.115134 B\n0.241394 0.672409 0.115134 B\n0.758606 0.327591 0.615134 B\n0.512329 0.512329 0.344796 B\n0.487671 0.487671 0.844796 B\n0.163444 0.163444 0.162041 B\n0.836556 0.836556 0.662041 B\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Tb",
"Ni",
"B"
],
"chemical_system": "B-Ni-Tb",
"density": 8.00625852743864,
"density_atomic": 0.09870375048609252,
"volume": 384.9904366638454,
"volume_molar": 6.101227896956689,
"formula_full": "Tb2 Ni24 B12",
"formula_reduced": "Tb(Ni2B)6",
"formula_anonymous": "AB6C12",
"energy": -243.16465866,
"energy_per_atom": -6.399069964736841,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.16465866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.871000Z",
"spacegroup": 36
},
{
"id": "mp-1186338",
"created_at": "2022-09-04T14:44:28.072840Z",
"structure_string": "Nd1 Tm1 In2\n1.0\n0.000000 3.803394 3.803394\n3.803394 0.000000 3.803394\n3.803394 3.803394 0.000000\nNd Tm In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Tm\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"Tm",
"In"
],
"chemical_system": "In-Nd-Tm",
"density": 8.19133634295044,
"density_atomic": 0.03635097337755049,
"volume": 110.03831887677336,
"volume_molar": 16.56665613174236,
"formula_full": "Nd1 Tm1 In2",
"formula_reduced": "NdTmIn2",
"formula_anonymous": "ABC2",
"energy": -16.54214737,
"energy_per_atom": -4.1355368425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.54214737,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.447000Z",
"spacegroup": 225
},
{
"id": "mp-1178153",
"created_at": "2022-09-04T14:44:28.080538Z",
"structure_string": "K8 Li10 Cr4 O16\n1.0\n5.622441 0.000000 0.000000\n-0.062859 8.774198 0.000000\n-1.940911 -0.086299 10.706232\nK Li Cr O\n8 10 4 16\ndirect\n0.155516 0.010381 0.869707 K\n0.169797 0.768000 0.362263 K\n0.342331 0.507439 0.635263 K\n0.365437 0.219085 0.136337 K\n0.614386 0.780248 0.896800 K\n0.704486 0.464404 0.345978 K\n0.865546 0.269514 0.614722 K\n0.838390 0.022589 0.165417 K\n0.097386 0.757976 0.707403 Li\n0.092877 0.470528 0.201215 Li\n0.303613 0.487406 0.926365 Li\n0.185502 0.991473 0.571912 Li\n0.408199 0.261001 0.795376 Li\n0.601851 0.027236 0.695694 Li\n0.586345 0.738488 0.196521 Li\n0.684118 0.510166 0.069372 Li\n0.766735 0.012134 0.425690 Li\n0.902084 0.531614 0.806058 Li\n0.160177 0.709964 0.057879 Cr\n0.685718 0.776592 0.562591 Cr\n0.828724 0.289059 0.935824 Cr\n0.297768 0.215149 0.438889 Cr\n0.098997 0.320754 0.847152 O\n0.138715 0.693042 0.876194 O\n0.084417 0.059181 0.401129 O\n0.197026 0.403781 0.393631 O\n0.364645 0.192232 0.613433 O\n0.354925 0.887056 0.094753 O\n0.410759 0.820147 0.626163 O\n0.368106 0.545110 0.124680 O\n0.617934 0.459673 0.880096 O\n0.571566 0.181645 0.382859 O\n0.671493 0.107004 0.861794 O\n0.662106 0.789362 0.397212 O\n0.838132 0.606939 0.626432 O\n0.884920 0.935285 0.630036 O\n0.858374 0.321168 0.109619 O\n0.897473 0.674830 0.148385 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"K",
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-K-Li-O",
"density": 2.6603473834060836,
"density_atomic": 0.07194731797990926,
"volume": 528.1642327600205,
"volume_molar": 8.370208826521703,
"formula_full": "K8 Li10 Cr4 O16",
"formula_reduced": "K4Li5Cr2O8",
"formula_anonymous": "A2B4C5D8",
"energy": -220.0742642,
"energy_per_atom": -5.791428005263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.0862642,
"band_gap": 1.079,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.988000Z",
"spacegroup": 1
},
{
"id": "mp-1221142",
"created_at": "2022-09-04T14:44:28.083191Z",
"structure_string": "Na1 P4 W12 O44\n1.0\n5.423690 0.000000 0.000000\n-0.007628 6.721349 0.000000\n-0.009714 -0.130263 24.202252\nNa P W O\n1 4 12 44\ndirect\n0.770276 0.394358 0.723970 Na\n0.262661 0.383863 0.796500 P\n0.236895 0.616814 0.296592 P\n0.762123 0.117370 0.203940 P\n0.736102 0.885727 0.704199 P\n0.249102 0.587513 0.659086 W\n0.253944 0.421076 0.161699 W\n0.745985 0.921483 0.339314 W\n0.754469 0.072764 0.840546 W\n0.244450 0.919721 0.530921 W\n0.255437 0.084855 0.032635 W\n0.746425 0.589613 0.468298 W\n0.754841 0.411574 0.969602 W\n0.257896 0.739387 0.904587 W\n0.242874 0.259202 0.403181 W\n0.755200 0.756267 0.097649 W\n0.748254 0.249773 0.595650 W\n0.041555 0.246594 0.809131 O\n0.456327 0.755024 0.308691 O\n0.544053 0.255791 0.190350 O\n0.944338 0.737875 0.692992 O\n0.966701 0.232954 0.002570 O\n0.533474 0.767341 0.501367 O\n0.464341 0.266276 0.997822 O\n0.038148 0.732270 0.496358 O\n0.467024 0.095148 0.569816 O\n0.033632 0.902634 0.070406 O\n0.965025 0.402242 0.428340 O\n0.535660 0.597147 0.929487 O\n0.744181 0.414722 0.535344 O\n0.755132 0.586917 0.036669 O\n0.242897 0.089001 0.462719 O\n0.257353 0.912032 0.963954 O\n0.014024 0.384797 0.632662 O\n0.483915 0.603766 0.132976 O\n0.516648 0.103092 0.366585 O\n0.983938 0.894678 0.867880 O\n0.748048 0.075578 0.669802 O\n0.757289 0.930357 0.166669 O\n0.243538 0.429080 0.332280 O\n0.257090 0.570255 0.833618 O\n0.516243 0.278833 0.801779 O\n0.988040 0.724988 0.302360 O\n0.010596 0.226948 0.196513 O\n0.486031 0.780288 0.700092 O\n0.959923 0.064371 0.563245 O\n0.535568 0.930899 0.065066 O\n0.466225 0.431716 0.434498 O\n0.034032 0.567815 0.935636 O\n0.234781 0.444515 0.735604 O\n0.259519 0.552124 0.234966 O\n0.739907 0.053363 0.264348 O\n0.761683 0.951510 0.766168 O\n0.526726 0.416205 0.640193 O\n0.986545 0.577144 0.138384 O\n0.015392 0.075630 0.360593 O\n0.482556 0.923785 0.861605 O\n0.749660 0.238483 0.900771 O\n0.749889 0.762046 0.399983 O\n0.251377 0.261132 0.099854 O\n0.247044 0.743273 0.598484 O\n",
"nsites": 61,
"nelements": 4,
"elements": [
"Na",
"P",
"W",
"O"
],
"chemical_system": "Na-O-P-W",
"density": 5.7534547743288345,
"density_atomic": 0.06913894547985074,
"volume": 882.2813188230839,
"volume_molar": 8.710200478477129,
"formula_full": "Na1 P4 W12 O44",
"formula_reduced": "NaP4(W3O11)4",
"formula_anonymous": "AB4C12D44",
"energy": -537.25907986,
"energy_per_atom": -8.807525899344263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -453.77507986,
"band_gap": 0.2105000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0065866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.429000Z",
"spacegroup": 1
},
{
"id": "mp-1221951",
"created_at": "2022-09-04T14:44:28.143217Z",
"structure_string": "Mg2 Zn2 Cu2\n1.0\n-2.539223 2.560099 3.582981\n2.539223 -2.560099 3.582981\n2.539223 2.560099 -3.582981\nMg Zn Cu\n2 2 2\ndirect\n0.123595 0.873595 0.250000 Mg\n0.876405 0.126405 0.750000 Mg\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Cu"
],
"chemical_system": "Cu-Mg-Zn",
"density": 5.46318383472539,
"density_atomic": 0.06440048687558875,
"volume": 93.16699750408756,
"volume_molar": 9.351079552603068,
"formula_full": "Mg2 Zn2 Cu2",
"formula_reduced": "MgZnCu",
"formula_anonymous": "ABC",
"energy": -15.10678833,
"energy_per_atom": -2.517798055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.10678833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.874000Z",
"spacegroup": 74
},
{
"id": "mp-973410",
"created_at": "2022-09-04T14:44:28.090474Z",
"structure_string": "Nd2 Al4 Cu18\n1.0\n-5.075493 5.075493 3.305907\n5.075493 -5.075493 3.305907\n5.075493 5.075493 -3.305907\nNd Al Cu\n2 4 18\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500000 Nd\n0.625000 0.875000 0.250000 Al\n0.625000 0.375000 0.750000 Al\n0.625000 0.375000 0.250000 Al\n0.125000 0.375000 0.750000 Al\n0.900881 0.571001 0.084388 Cu\n0.486613 0.816493 0.915612 Cu\n0.763387 0.178999 0.829880 Cu\n0.349119 0.933507 0.170120 Cu\n0.428999 0.099119 0.915612 Cu\n0.183507 0.513387 0.084388 Cu\n0.821001 0.236613 0.170120 Cu\n0.066493 0.650881 0.829880 Cu\n0.349119 0.178999 0.415612 Cu\n0.763387 0.933507 0.584388 Cu\n0.486613 0.571001 0.670120 Cu\n0.900881 0.816493 0.329880 Cu\n0.821001 0.650881 0.584388 Cu\n0.066493 0.236613 0.415612 Cu\n0.428999 0.513387 0.329880 Cu\n0.183507 0.099119 0.670120 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Nd",
"density": 7.508097179854219,
"density_atomic": 0.07045375617005907,
"volume": 340.64897749482014,
"volume_molar": 8.547650384266163,
"formula_full": "Nd2 Al4 Cu18",
"formula_reduced": "NdAl2Cu9",
"formula_anonymous": "AB2C9",
"energy": -103.01277701,
"energy_per_atom": -4.292199042083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.01277701,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0863197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.834000Z",
"spacegroup": 141
},
{
"id": "mp-1222526",
"created_at": "2022-09-04T14:44:28.093785Z",
"structure_string": "Li10 Mn4 Ni2 O16\n1.0\n5.736921 -0.000103 -0.000051\n2.868347 1.615533 9.547115\n-2.868371 -5.057662 0.036634\nLi Mn Ni O\n10 4 2 16\ndirect\n0.500023 0.999954 0.999999 Li\n0.999976 0.500047 0.500001 Li\n0.999965 0.000001 0.999931 Li\n0.500036 0.499998 0.500069 Li\n0.250000 0.250000 0.750001 Li\n0.749999 0.750000 0.250000 Li\n0.000021 0.999933 0.500007 Li\n0.499979 0.500066 0.999993 Li\n0.500052 0.999934 0.500007 Li\n0.999948 0.500066 0.999993 Li\n0.250004 0.750000 0.750008 Mn\n0.750003 0.750003 0.750006 Mn\n0.749993 0.250001 0.249995 Mn\n0.250004 0.250002 0.249999 Mn\n0.249997 0.750001 0.249996 Ni\n0.749999 0.250001 0.750002 Ni\n0.610160 0.132571 0.352885 O\n0.110162 0.632428 0.852743 O\n0.889841 0.367429 0.147116 O\n0.389837 0.867570 0.647254 O\n0.112863 0.137235 0.362950 O\n0.612874 0.637078 0.862815 O\n0.387140 0.362763 0.137052 O\n0.887126 0.862921 0.637183 O\n0.113172 0.141665 0.894772 O\n0.613388 0.641431 0.394861 O\n0.639940 0.141662 0.894771 O\n0.140042 0.641429 0.394858 O\n0.386827 0.358335 0.605229 O\n0.886611 0.858569 0.105137 O\n0.860061 0.358337 0.605230 O\n0.359954 0.858568 0.105139 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 3.966639799779931,
"density_atomic": 0.11537506242360064,
"volume": 277.3562963070104,
"volume_molar": 5.21962080322839,
"formula_full": "Li10 Mn4 Ni2 O16",
"formula_reduced": "Li5Mn2NiO8",
"formula_anonymous": "AB2C5D8",
"energy": -209.80850451,
"energy_per_atom": -6.5565157659375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.06250451,
"band_gap": 0.5983,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0030432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.575000Z",
"spacegroup": 12
},
{
"id": "mp-30638",
"created_at": "2022-09-04T14:44:28.096627Z",
"structure_string": "Th3 Fe9\n1.0\n8.458251 -2.571263 0.000000\n8.458251 2.571263 0.000000\n7.676601 0.000000 4.384428\nTh Fe\n3 9\ndirect\n0.858824 0.858824 0.858824 Th\n0.141176 0.141176 0.141176 Th\n0.000000 0.000000 0.000000 Th\n0.419680 0.916850 0.419680 Fe\n0.419680 0.419680 0.916850 Fe\n0.916850 0.419680 0.419680 Fe\n0.580320 0.083150 0.580320 Fe\n0.580320 0.580320 0.083150 Fe\n0.083150 0.580320 0.580320 Fe\n0.667436 0.667436 0.667436 Fe\n0.332564 0.332564 0.332564 Fe\n0.500000 0.500000 0.500000 Fe\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Th",
"Fe"
],
"chemical_system": "Fe-Th",
"density": 10.437501340493116,
"density_atomic": 0.0629232634220735,
"volume": 190.7084812099939,
"volume_molar": 9.570610983103322,
"formula_full": "Th3 Fe9",
"formula_reduced": "ThFe3",
"formula_anonymous": "AB3",
"energy": -99.16581434,
"energy_per_atom": -8.263817861666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.16581434,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9972799,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.827000Z",
"spacegroup": 166
},
{
"id": "mp-671888",
"created_at": "2022-09-04T14:44:28.097258Z",
"structure_string": "Re2 Se4 Cl24\n1.0\n0.000000 6.486103 10.947173\n6.039431 0.000000 10.947173\n6.039431 6.486103 0.000000\nRe Se Cl\n2 4 24\ndirect\n0.917248 0.923245 0.575196 Re\n0.673906 0.665263 0.326700 Re\n0.728700 0.273968 0.216686 Se\n0.267638 0.735482 0.779227 Se\n0.035252 0.472662 0.512575 Se\n0.473608 0.033079 0.978113 Se\n0.123543 0.230477 0.536095 Cl\n0.929024 0.564350 0.218551 Cl\n0.406603 0.783663 0.442121 Cl\n0.626157 0.717611 0.067310 Cl\n0.301328 0.856439 0.875503 Cl\n0.036333 0.963041 0.314252 Cl\n0.786019 0.401129 0.367332 Cl\n0.661514 0.180341 0.543938 Cl\n0.513458 0.481684 0.790219 Cl\n0.562578 0.933132 0.291653 Cl\n0.277538 0.379124 0.396795 Cl\n0.852370 0.297033 0.975174 Cl\n0.704803 0.147198 0.134866 Cl\n0.967030 0.026997 0.693123 Cl\n0.469373 0.029352 0.735212 Cl\n0.231006 0.124622 0.108257 Cl\n0.800311 0.891450 0.842762 Cl\n0.150461 0.705968 0.016923 Cl\n0.378240 0.274213 0.948146 Cl\n0.883645 0.809954 0.460118 Cl\n0.709740 0.633613 0.594944 Cl\n0.029783 0.460775 0.771736 Cl\n0.474470 0.519100 0.221768 Cl\n0.183704 0.659104 0.613152 Cl\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Re",
"Se",
"Cl"
],
"chemical_system": "Cl-Re-Se",
"density": 2.979966831537072,
"density_atomic": 0.03497916296492126,
"volume": 857.6534558612909,
"volume_molar": 17.21636611499047,
"formula_full": "Re2 Se4 Cl24",
"formula_reduced": "Re(SeCl6)2",
"formula_anonymous": "AB2C12",
"energy": -110.51938361,
"energy_per_atom": -3.683979453666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.78338361,
"band_gap": 0.7896,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9928684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.561000Z",
"spacegroup": 1
},
{
"id": "mp-1195007",
"created_at": "2022-09-04T14:44:28.099220Z",
"structure_string": "Al8 Zn8 B40 H128 C32 N32 O80\n1.0\n13.633057 0.000000 0.000000\n-0.000000 14.094858 0.000000\n0.000000 0.000000 16.489031\nAl Zn B H C N O\n8 8 40 128 32 32 80\ndirect\n0.776402 0.566800 0.843090 Al\n0.276402 0.933200 0.156910 Al\n0.223598 0.066800 0.656910 Al\n0.723598 0.433200 0.343090 Al\n0.223598 0.433200 0.156910 Al\n0.723598 0.066800 0.843090 Al\n0.776402 0.933200 0.343090 Al\n0.276402 0.566800 0.656910 Al\n0.709043 0.872612 0.606156 Zn\n0.209043 0.627388 0.393844 Zn\n0.290957 0.372612 0.893844 Zn\n0.790957 0.127388 0.106156 Zn\n0.290957 0.127388 0.393844 Zn\n0.790957 0.372612 0.606156 Zn\n0.709043 0.627388 0.106156 Zn\n0.209043 0.872612 0.893844 Zn\n0.489474 0.629182 0.639298 B\n0.989474 0.870818 0.360702 B\n0.510526 0.129182 0.860702 B\n0.010526 0.370818 0.139298 B\n0.510526 0.370818 0.360702 B\n0.010526 0.129182 0.639298 B\n0.489474 0.870818 0.139298 B\n0.989474 0.629182 0.860702 B\n0.657259 0.612069 0.691627 B\n0.157259 0.887931 0.308373 B\n0.342741 0.112069 0.808373 B\n0.842741 0.387931 0.191627 B\n0.342741 0.387931 0.308373 B\n0.842741 0.112069 0.691627 B\n0.657259 0.887931 0.191627 B\n0.157259 0.612069 0.808373 B\n0.630770 0.673890 0.550687 B\n0.130770 0.826110 0.449313 B\n0.369230 0.173890 0.949313 B\n0.869230 0.326110 0.050687 B\n0.369230 0.326110 0.449313 B\n0.869230 0.173890 0.550687 B\n0.630770 0.826110 0.050687 B\n0.130770 0.673890 0.949313 B\n0.685023 0.623019 0.410594 B\n0.185023 0.876981 0.589406 B\n0.314977 0.123019 0.089406 B\n0.814977 0.376981 0.910594 B\n0.314977 0.376981 0.589406 B\n0.814977 0.123019 0.410594 B\n0.685023 0.876981 0.910594 B\n0.185023 0.623019 0.089406 B\n0.683233 0.792875 0.441000 B\n0.183233 0.707125 0.559000 B\n0.316767 0.292876 0.059000 B\n0.816767 0.207124 0.941000 B\n0.316767 0.207124 0.559000 B\n0.816767 0.292876 0.441000 B\n0.683233 0.707125 0.941000 B\n0.183233 0.792875 0.059000 B\n0.947309 0.931315 0.653854 H\n0.447309 0.568685 0.346146 H\n0.052691 0.431315 0.846146 H\n0.552691 0.068685 0.153854 H\n0.052691 0.068685 0.346146 H\n0.552691 0.431315 0.653854 H\n0.947309 0.568685 0.153854 H\n0.447309 0.931315 0.846146 H\n0.995415 0.840250 0.590834 H\n0.495415 0.659750 0.409166 H\n0.004585 0.340250 0.909166 H\n0.504585 0.159750 0.090834 H\n0.004585 0.159750 0.409166 H\n0.504585 0.340250 0.590834 H\n0.995415 0.659750 0.090834 H\n0.495415 0.840250 0.909166 H\n0.875757 0.724916 0.644721 H\n0.375757 0.775084 0.355279 H\n0.124243 0.224916 0.855279 H\n0.624243 0.275084 0.144721 H\n0.124243 0.275084 0.355279 H\n0.624243 0.224916 0.644721 H\n0.875757 0.775084 0.144721 H\n0.375757 0.724916 0.855279 H\n0.938561 0.778479 0.726691 H\n0.438561 0.721521 0.273309 H\n0.061439 0.278479 0.773309 H\n0.561439 0.221521 0.226691 H\n0.061439 0.221521 0.273309 H\n0.561439 0.278479 0.726691 H\n0.938561 0.721521 0.226691 H\n0.438561 0.778479 0.773309 H\n0.577440 0.066916 0.671907 H\n0.077440 0.433084 0.328093 H\n0.422560 0.566916 0.828093 H\n0.922560 0.933084 0.171907 H\n0.422560 0.933084 0.328093 H\n0.922560 0.566916 0.671907 H\n0.577440 0.433084 0.171907 H\n0.077440 0.066916 0.828093 H\n0.512176 0.075838 0.579141 H\n0.012176 0.424162 0.420859 H\n0.487824 0.575838 0.920859 H\n0.987824 0.924162 0.079141 H\n0.487824 0.924162 0.420859 H\n0.987824 0.575838 0.579141 H\n0.512176 0.424162 0.079141 H\n0.012176 0.075838 0.920859 H\n0.477325 0.903487 0.580909 H\n0.977325 0.596513 0.419091 H\n0.522675 0.403487 0.919091 H\n0.022675 0.096513 0.080909 H\n0.522675 0.096513 0.419091 H\n0.022675 0.403487 0.580909 H\n0.477325 0.596513 0.080909 H\n0.977325 0.903487 0.919091 H\n0.441145 0.957009 0.674268 H\n0.941145 0.542991 0.325732 H\n0.558855 0.457009 0.825732 H\n0.058855 0.042991 0.174268 H\n0.558855 0.042991 0.325732 H\n0.058855 0.457009 0.674268 H\n0.441145 0.542991 0.174268 H\n0.941145 0.957009 0.825732 H\n0.755224 0.767103 0.735221 H\n0.255224 0.732897 0.264779 H\n0.244776 0.267103 0.764779 H\n0.744776 0.232897 0.235221 H\n0.244776 0.232897 0.264779 H\n0.744776 0.267103 0.735221 H\n0.755224 0.732897 0.235221 H\n0.255224 0.767103 0.764779 H\n0.794287 0.874990 0.750225 H\n0.294287 0.625010 0.249775 H\n0.205713 0.374990 0.749775 H\n0.705713 0.125010 0.250225 H\n0.205713 0.125010 0.249775 H\n0.705713 0.374990 0.750225 H\n0.794287 0.625010 0.250225 H\n0.294287 0.874990 0.749775 H\n0.862632 0.961022 0.537634 H\n0.362632 0.538978 0.462366 H\n0.137368 0.461022 0.962366 H\n0.637368 0.038978 0.037634 H\n0.137368 0.038978 0.462366 H\n0.637368 0.461022 0.537634 H\n0.862632 0.538978 0.037634 H\n0.362632 0.961022 0.962366 H\n0.865193 0.851675 0.506640 H\n0.365193 0.648325 0.493360 H\n0.134807 0.351675 0.993360 H\n0.634807 0.148325 0.006640 H\n0.134807 0.148325 0.493360 H\n0.634807 0.351675 0.506640 H\n0.865193 0.648325 0.006640 H\n0.365193 0.851675 0.993360 H\n0.645930 0.001288 0.512008 H\n0.145930 0.498712 0.487992 H\n0.354070 0.501288 0.987992 H\n0.854070 0.998712 0.012008 H\n0.354070 0.998712 0.487992 H\n0.854070 0.501288 0.512008 H\n0.645930 0.498712 0.012008 H\n0.145930 0.001288 0.987992 H\n0.705339 0.059569 0.584288 H\n0.205339 0.440431 0.415712 H\n0.294661 0.559569 0.915712 H\n0.794661 0.940431 0.084288 H\n0.294661 0.940431 0.415712 H\n0.794661 0.559569 0.584288 H\n0.705339 0.440431 0.084288 H\n0.205339 0.059569 0.915712 H\n0.587405 0.891024 0.734138 H\n0.087405 0.608976 0.265862 H\n0.412595 0.391024 0.765862 H\n0.912595 0.108976 0.234138 H\n0.412595 0.108976 0.265862 H\n0.912595 0.391024 0.734138 H\n0.587405 0.608976 0.234138 H\n0.087405 0.891024 0.765862 H\n0.544208 0.804171 0.675813 H\n0.044208 0.695829 0.324187 H\n0.455792 0.304171 0.824187 H\n0.955792 0.195829 0.175813 H\n0.455792 0.195829 0.324187 H\n0.955792 0.304171 0.675813 H\n0.544208 0.695829 0.175813 H\n0.044208 0.804171 0.824187 H\n0.928219 0.867031 0.619549 C\n0.428219 0.632969 0.380451 C\n0.071781 0.367031 0.880451 C\n0.571781 0.132969 0.119549 C\n0.071781 0.132969 0.380451 C\n0.571781 0.367031 0.619549 C\n0.928219 0.632969 0.119549 C\n0.428219 0.867031 0.880451 C\n0.886621 0.792221 0.677027 C\n0.386621 0.707779 0.322973 C\n0.113379 0.292221 0.822973 C\n0.613379 0.207779 0.177027 C\n0.113379 0.207779 0.322973 C\n0.613379 0.292221 0.677027 C\n0.886621 0.707779 0.177027 C\n0.386621 0.792221 0.822973 C\n0.560299 0.029390 0.615228 C\n0.060299 0.470610 0.384772 C\n0.439701 0.529390 0.884772 C\n0.939701 0.970610 0.115228 C\n0.439701 0.970610 0.384772 C\n0.939701 0.529390 0.615228 C\n0.560299 0.470610 0.115228 C\n0.060299 0.029390 0.884772 C\n0.504595 0.938442 0.636150 C\n0.004595 0.561558 0.363850 C\n0.495405 0.438442 0.863850 C\n0.995405 0.061558 0.136150 C\n0.495405 0.061558 0.363850 C\n0.995405 0.438442 0.636150 C\n0.504595 0.561558 0.136150 C\n0.004595 0.938442 0.863850 C\n0.789712 0.822533 0.707159 N\n0.289712 0.677467 0.292841 N\n0.210288 0.322533 0.792841 N\n0.710288 0.177467 0.207159 N\n0.210288 0.177467 0.292841 N\n0.710288 0.322533 0.707159 N\n0.789712 0.677467 0.207159 N\n0.289712 0.822533 0.792841 N\n0.854462 0.892214 0.557384 N\n0.354462 0.607786 0.442616 N\n0.145538 0.392214 0.942616 N\n0.645538 0.107786 0.057384 N\n0.145538 0.107786 0.442616 N\n0.645538 0.392214 0.557384 N\n0.854462 0.607786 0.057384 N\n0.354462 0.892214 0.942616 N\n0.653614 0.007696 0.573526 N\n0.153614 0.492304 0.426474 N\n0.346386 0.507696 0.926474 N\n0.846386 0.992304 0.073526 N\n0.346386 0.992304 0.426474 N\n0.846386 0.507696 0.573526 N\n0.653614 0.492304 0.073526 N\n0.153614 0.007696 0.926474 N\n0.572254 0.871258 0.675697 N\n0.072254 0.628742 0.324303 N\n0.427746 0.371258 0.824303 N\n0.927746 0.128742 0.175697 N\n0.427746 0.128742 0.324303 N\n0.927746 0.371258 0.675697 N\n0.572254 0.628742 0.175697 N\n0.072254 0.871258 0.824303 N\n0.392578 0.616963 0.650911 O\n0.892578 0.883037 0.349089 O\n0.607422 0.116963 0.849089 O\n0.107422 0.383037 0.150911 O\n0.607422 0.383037 0.349089 O\n0.107422 0.116963 0.650911 O\n0.392578 0.883037 0.150911 O\n0.892578 0.616963 0.849089 O\n0.555693 0.599161 0.700255 O\n0.055693 0.900839 0.299745 O\n0.444307 0.099161 0.799745 O\n0.944307 0.400839 0.200255 O\n0.444307 0.400839 0.299745 O\n0.944307 0.099161 0.700255 O\n0.555693 0.900839 0.200255 O\n0.055693 0.599161 0.799745 O\n0.720572 0.583560 0.749388 O\n0.220572 0.916440 0.250612 O\n0.279428 0.083560 0.750612 O\n0.779428 0.416440 0.249388 O\n0.279428 0.416440 0.250612 O\n0.779428 0.083560 0.749388 O\n0.720572 0.916440 0.249388 O\n0.220572 0.583560 0.750612 O\n0.525963 0.673583 0.571054 O\n0.025963 0.826417 0.428946 O\n0.474037 0.173583 0.928946 O\n0.974037 0.326417 0.071054 O\n0.474037 0.326417 0.428946 O\n0.974037 0.173583 0.571054 O\n0.525963 0.826417 0.071054 O\n0.025963 0.673583 0.928946 O\n0.692962 0.653415 0.621535 O\n0.192962 0.846585 0.378465 O\n0.307038 0.153415 0.878465 O\n0.807038 0.346585 0.121535 O\n0.307038 0.346585 0.378465 O\n0.807038 0.153415 0.621535 O\n0.692962 0.846585 0.121535 O\n0.192962 0.653415 0.878465 O\n0.652972 0.602330 0.487515 O\n0.152972 0.897670 0.512485 O\n0.347028 0.102330 0.012485 O\n0.847028 0.397670 0.987515 O\n0.347028 0.397670 0.512485 O\n0.847028 0.102330 0.487515 O\n0.652972 0.897670 0.987515 O\n0.152972 0.602330 0.012485 O\n0.658575 0.772222 0.521356 O\n0.158575 0.727778 0.478644 O\n0.341425 0.272222 0.978644 O\n0.841425 0.227778 0.021356 O\n0.341425 0.227778 0.478644 O\n0.841425 0.272222 0.521356 O\n0.658575 0.727778 0.021356 O\n0.158575 0.772222 0.978644 O\n0.712818 0.556738 0.355729 O\n0.212818 0.943262 0.644271 O\n0.287182 0.056738 0.144271 O\n0.787182 0.443262 0.855729 O\n0.287182 0.443262 0.644271 O\n0.787182 0.056738 0.355729 O\n0.712818 0.943262 0.855729 O\n0.212818 0.556738 0.144271 O\n0.690436 0.718775 0.385506 O\n0.190436 0.781225 0.614494 O\n0.309564 0.218775 0.114494 O\n0.809564 0.281225 0.885506 O\n0.309564 0.281225 0.614494 O\n0.809564 0.218775 0.385506 O\n0.690436 0.781225 0.885506 O\n0.190436 0.718775 0.114494 O\n0.702314 0.883840 0.420667 O\n0.202314 0.616160 0.579333 O\n0.297686 0.383840 0.079333 O\n0.797686 0.116160 0.920667 O\n0.297686 0.116160 0.579333 O\n0.797686 0.383840 0.420667 O\n0.702314 0.616160 0.920667 O\n0.202314 0.883840 0.079333 O\n",
"nsites": 328,
"nelements": 7,
"elements": [
"Al",
"Zn",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-B-C-H-N-O-Zn",
"density": 1.7887418798798134,
"density_atomic": 0.10352011691638087,
"volume": 3168.4662824032976,
"volume_molar": 5.817362788398344,
"formula_full": "Al8 Zn8 B40 H128 C32 N32 O80",
"formula_reduced": "AlZnB5H16C4(N2O5)2",
"formula_anonymous": "ABC4D4E5F10G16",
"energy": -2140.4298663,
"energy_per_atom": -6.5257008118902435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2073.9178663,
"band_gap": 4.4958,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002151,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.668000Z",
"spacegroup": 61
},
{
"id": "mp-1211221",
"created_at": "2022-09-04T14:44:28.100489Z",
"structure_string": "K1 Si4 O9\n1.0\n-2.623950 -4.544814 0.000000\n-2.623950 4.544814 0.000000\n0.000000 0.000000 -7.726584\nK Si O\n1 4 9\ndirect\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.793376 Si\n0.333333 0.666667 0.206624 Si\n0.333333 0.666667 0.793376 Si\n0.666667 0.333333 0.206624 Si\n0.500000 0.500000 0.711212 O\n0.500000 0.500000 0.288788 O\n0.000000 0.500000 0.711212 O\n0.000000 0.500000 0.288788 O\n0.500000 0.000000 0.711212 O\n0.500000 0.000000 0.288788 O\n0.000000 0.000000 0.000000 O\n0.666667 0.333333 0.000000 O\n0.333333 0.666667 0.000000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Si",
"O"
],
"chemical_system": "K-O-Si",
"density": 2.6620836600210693,
"density_atomic": 0.07596942517460255,
"volume": 184.2846640977397,
"volume_molar": 7.927058479327906,
"formula_full": "K1 Si4 O9",
"formula_reduced": "KSi4O9",
"formula_anonymous": "AB4C9",
"energy": -107.36686202,
"energy_per_atom": -7.669061572857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.18386202,
"band_gap": 0.5781000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0011622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.578000Z",
"spacegroup": 191
},
{
"id": "mp-766493",
"created_at": "2022-09-04T14:44:27.095752Z",
"structure_string": "Mn21 O40\n1.0\n-6.553444 6.553444 4.176498\n6.553444 -6.553444 4.176498\n6.553444 6.553444 -4.176498\nMn O\n21 40\ndirect\n0.777404 0.828703 0.355065 Mn\n0.173863 0.023515 0.448696 Mn\n0.979752 0.929322 0.151375 Mn\n0.777947 0.828377 0.848625 Mn\n0.500000 0.500000 0.000000 Mn\n0.171623 0.020248 0.949570 Mn\n0.473638 0.422339 0.644935 Mn\n0.878946 0.624824 0.253033 Mn\n0.374087 0.121054 0.745878 Mn\n0.577661 0.222596 0.051299 Mn\n0.775525 0.324263 0.350523 Mn\n0.675737 0.026259 0.451262 Mn\n0.574997 0.224475 0.548738 Mn\n0.274832 0.826137 0.849652 Mn\n0.976485 0.425180 0.150348 Mn\n0.171297 0.526362 0.948701 Mn\n0.375176 0.628209 0.254122 Mn\n0.973741 0.425003 0.649477 Mn\n0.371791 0.625913 0.746967 Mn\n0.070678 0.222053 0.050430 Mn\n0.574820 0.725168 0.551304 Mn\n0.535240 0.604301 0.356383 O\n0.015608 0.047470 0.345165 O\n0.844548 0.976363 0.043925 O\n0.199377 0.155452 0.131814 O\n0.023637 0.067563 0.868186 O\n0.930265 0.785832 0.433153 O\n0.352678 0.497112 0.566847 O\n0.527129 0.583480 0.830484 O\n0.752996 0.696645 0.169516 O\n0.420068 0.263329 0.465433 O\n0.103658 0.870964 0.256573 O\n0.702305 0.670444 0.654835 O\n0.932437 0.800623 0.956075 O\n0.247918 0.178857 0.643617 O\n0.814332 0.446523 0.543476 O\n0.416520 0.247004 0.943650 O\n0.647786 0.378375 0.243694 O\n0.553477 0.096953 0.367808 O\n0.595907 0.352214 0.730589 O\n0.821143 0.464760 0.069061 O\n0.998744 0.552665 0.333597 O\n0.329556 0.984392 0.031862 O\n0.152914 0.896342 0.767306 O\n0.903047 0.270855 0.456524 O\n0.334853 0.001256 0.553922 O\n0.502888 0.069735 0.855566 O\n0.736671 0.202105 0.156739 O\n0.214168 0.647322 0.144434 O\n0.447335 0.780932 0.446078 O\n0.045365 0.579932 0.843261 O\n0.729145 0.185668 0.632192 O\n0.129036 0.385609 0.232694 O\n0.219068 0.665147 0.666403 O\n0.395699 0.752082 0.930939 O\n0.952530 0.297695 0.968138 O\n0.621625 0.865318 0.269411 O\n0.797895 0.954635 0.534567 O\n0.303355 0.472871 0.056350 O\n0.134682 0.404093 0.756306 O\n0.614391 0.847086 0.743427 O\n",
"nsites": 61,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.151273859551081,
"density_atomic": 0.0850194675030167,
"volume": 717.4827341495119,
"volume_molar": 7.0832492097016715,
"formula_full": "Mn21 O40",
"formula_reduced": "Mn21O40",
"formula_anonymous": "A21B40",
"energy": -499.30764702,
"energy_per_atom": -8.185371262622951,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -436.79964702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 67.0006687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.419000Z",
"spacegroup": 82
}
]
}