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=energy_above_hull&page=17",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=15",
"results": [
{
"id": "mp-774451",
"created_at": "2022-09-04T14:42:40.944828Z",
"structure_string": "Li4 Mn3 Fe2 Co3 O16\n1.0\n5.747322 -0.007308 -0.001802\n-2.879989 5.003847 0.001961\n-0.002702 0.002777 9.447513\nLi Mn Fe Co O\n4 3 2 3 16\ndirect\n0.334860 0.668045 0.892633 Li\n0.005094 0.000419 0.998158 Li\n0.009890 0.006181 0.496560 Li\n0.665245 0.329655 0.388355 Li\n0.660993 0.830026 0.215209 Mn\n0.830299 0.662094 0.714883 Mn\n0.830473 0.169364 0.715118 Mn\n0.326801 0.665182 0.490945 Fe\n0.662315 0.335057 0.993764 Fe\n0.168924 0.829540 0.214243 Co\n0.168647 0.336833 0.213115 Co\n0.339801 0.170443 0.714440 Co\n0.160017 0.836070 0.602031 O\n0.036447 0.513389 0.328560 O\n0.332610 0.665989 0.108763 O\n0.001437 0.000163 0.309138 O\n0.001116 0.000505 0.811070 O\n0.159725 0.324894 0.601852 O\n0.481175 0.962267 0.335550 O\n0.477318 0.512795 0.332981 O\n0.320097 0.165163 0.107507 O\n0.676980 0.838912 0.601762 O\n0.517569 0.482547 0.835292 O\n0.518823 0.036268 0.836591 O\n0.667760 0.334662 0.607210 O\n0.837149 0.677401 0.102505 O\n0.965723 0.482946 0.834878 O\n0.842712 0.163490 0.104726 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O",
"density": 4.507978143346191,
"density_atomic": 0.10313094577741637,
"volume": 271.499497933737,
"volume_molar": 5.8393149743796195,
"formula_full": "Li4 Mn3 Fe2 Co3 O16",
"formula_reduced": "Li4Mn3Fe2Co3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -201.41945264,
"energy_per_atom": -7.19355188,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.99745264,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.247000Z",
"spacegroup": 8
},
{
"id": "mp-1100679",
"created_at": "2022-09-04T14:42:40.945157Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.867313 5.847922 0.000000\n-2.867313 5.847922 0.000000\n0.000000 5.810395 8.482039\nLi Mn Co O\n9 2 5 16\ndirect\n0.496648 0.496648 0.257221 Li\n0.002895 0.002895 0.745609 Li\n0.247430 0.740182 0.508204 Li\n0.753528 0.258508 0.990067 Li\n0.258508 0.753528 0.990067 Li\n0.740182 0.247430 0.508204 Li\n0.992899 0.992899 0.255214 Li\n0.505838 0.505838 0.745672 Li\n0.750170 0.750170 0.746927 Li\n0.999067 0.502354 0.995963 Mn\n0.502354 0.999067 0.995963 Mn\n0.502351 0.994707 0.508280 Co\n0.748165 0.748165 0.254661 Co\n0.248522 0.248522 0.751181 Co\n0.252054 0.252054 0.253604 Co\n0.994707 0.502351 0.508280 Co\n0.634516 0.634516 0.005571 O\n0.135923 0.135923 0.490748 O\n0.401665 0.890197 0.230442 O\n0.903887 0.370006 0.741838 O\n0.370006 0.903887 0.741838 O\n0.890197 0.401665 0.230442 O\n0.131517 0.131517 0.012985 O\n0.628304 0.628304 0.498577 O\n0.372813 0.372813 0.499097 O\n0.865400 0.865400 0.990761 O\n0.117724 0.591414 0.772840 O\n0.621108 0.108477 0.250276 O\n0.108477 0.621108 0.250276 O\n0.591414 0.117724 0.772840 O\n0.869572 0.869572 0.493817 O\n0.362160 0.362160 0.002533 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.220669432119075,
"density_atomic": 0.11249754435475316,
"volume": 284.4506534212892,
"volume_molar": 5.35313085680306,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -204.6341826,
"energy_per_atom": -6.39481820625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.1161826,
"band_gap": 1.2033999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.493086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.331000Z",
"spacegroup": 8
},
{
"id": "mp-727941",
"created_at": "2022-09-04T14:42:40.964793Z",
"structure_string": "K2 Al8 Si4 O24\n1.0\n4.688270 2.704800 0.000000\n-4.688270 2.704800 0.000000\n0.000000 1.878117 20.581213\nK Al Si O\n2 8 4 24\ndirect\n0.097542 0.902458 0.750000 K\n0.902458 0.097542 0.250000 K\n0.812452 0.277673 0.636753 Al\n0.722327 0.187548 0.863247 Al\n0.187548 0.722327 0.363247 Al\n0.277673 0.812452 0.136753 Al\n0.797267 0.584393 0.499953 Al\n0.415607 0.202733 0.000047 Al\n0.202733 0.415607 0.500047 Al\n0.584393 0.797267 0.999953 Al\n0.472027 0.591979 0.637836 Si\n0.408021 0.527973 0.862164 Si\n0.527973 0.408021 0.362164 Si\n0.591979 0.472027 0.137836 Si\n0.494598 0.571094 0.555184 O\n0.428906 0.505402 0.944816 O\n0.505402 0.428906 0.444816 O\n0.571094 0.494598 0.055184 O\n0.889912 0.370416 0.551583 O\n0.629584 0.110088 0.948417 O\n0.110088 0.629584 0.448417 O\n0.370416 0.889912 0.051583 O\n0.684220 0.492570 0.667095 O\n0.507430 0.315780 0.832905 O\n0.315780 0.507430 0.332905 O\n0.492570 0.684220 0.167095 O\n0.564783 0.914848 0.654090 O\n0.085152 0.435217 0.845910 O\n0.435217 0.085152 0.345910 O\n0.914848 0.564783 0.154090 O\n0.144371 0.371476 0.665989 O\n0.628524 0.855629 0.834011 O\n0.855629 0.628524 0.334011 O\n0.371476 0.144371 0.165989 O\n0.064001 0.989472 0.527465 O\n0.010528 0.935999 0.972535 O\n0.935999 0.010528 0.472535 O\n0.989472 0.064001 0.027465 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.5144001020301814,
"density_atomic": 0.07280058361616147,
"volume": 521.9738374674806,
"volume_molar": 8.272105058596132,
"formula_full": "K2 Al8 Si4 O24",
"formula_reduced": "KAl4(SiO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -275.42423433,
"energy_per_atom": -7.248006166578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.56023433,
"band_gap": 0.4962999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.051000Z",
"spacegroup": 15
},
{
"id": "mp-1211481",
"created_at": "2022-09-04T14:42:40.950985Z",
"structure_string": "Na24 Er8 P16 O64\n1.0\n5.293596 0.000000 0.000000\n0.000000 13.886291 0.000000\n0.000000 0.000000 18.493511\nNa Er P O\n24 8 16 64\ndirect\n0.008176 0.782572 0.507913 Na\n0.991824 0.217428 0.007913 Na\n0.991824 0.282572 0.507913 Na\n0.008176 0.717428 0.007913 Na\n0.006720 0.048058 0.850515 Na\n0.993280 0.951942 0.350515 Na\n0.993280 0.548058 0.850515 Na\n0.006720 0.451942 0.350515 Na\n0.002703 0.139257 0.672202 Na\n0.997297 0.860743 0.172202 Na\n0.997297 0.639257 0.672202 Na\n0.002703 0.360743 0.172202 Na\n0.519079 0.202390 0.771052 Na\n0.480921 0.797610 0.271052 Na\n0.480921 0.702390 0.771052 Na\n0.519079 0.297610 0.271052 Na\n0.461428 0.031300 0.611934 Na\n0.538572 0.968700 0.111934 Na\n0.538572 0.531300 0.611934 Na\n0.461428 0.468700 0.111934 Na\n0.499128 0.112015 0.950426 Na\n0.500872 0.887985 0.450426 Na\n0.500872 0.612015 0.950426 Na\n0.499128 0.387985 0.450426 Na\n0.071902 0.389569 0.695154 Er\n0.928098 0.610431 0.195154 Er\n0.928098 0.889569 0.695154 Er\n0.071902 0.110431 0.195154 Er\n0.443115 0.361122 0.927397 Er\n0.556885 0.638878 0.427397 Er\n0.556885 0.861122 0.927397 Er\n0.443115 0.138878 0.427397 Er\n0.030696 0.524570 0.518950 P\n0.969304 0.475430 0.018950 P\n0.969304 0.024570 0.518950 P\n0.030696 0.975430 0.018950 P\n0.006689 0.778215 0.847406 P\n0.993311 0.221785 0.347406 P\n0.993311 0.278215 0.847406 P\n0.006689 0.721785 0.347406 P\n0.519231 0.472507 0.775152 P\n0.480769 0.527493 0.275152 P\n0.480769 0.972507 0.775152 P\n0.519231 0.027493 0.275152 P\n0.538697 0.273352 0.603796 P\n0.461303 0.726648 0.103796 P\n0.461303 0.773352 0.603796 P\n0.538697 0.226648 0.103796 P\n0.428237 0.190937 0.649585 O\n0.571763 0.809063 0.149585 O\n0.571763 0.690937 0.649585 O\n0.428237 0.309063 0.149585 O\n0.300549 0.527596 0.736431 O\n0.699451 0.472404 0.236431 O\n0.699451 0.027596 0.736431 O\n0.300549 0.972404 0.236431 O\n0.124821 0.118527 0.505784 O\n0.875179 0.881473 0.005784 O\n0.875179 0.618527 0.505784 O\n0.124821 0.381473 0.005784 O\n0.208671 0.223538 0.888338 O\n0.791329 0.776462 0.388338 O\n0.791329 0.723538 0.888338 O\n0.208671 0.276462 0.388338 O\n0.315249 0.542248 0.499461 O\n0.684751 0.457752 0.999461 O\n0.684751 0.042248 0.499461 O\n0.315249 0.957752 0.999461 O\n0.078521 0.558211 0.973042 O\n0.921479 0.441789 0.473042 O\n0.921479 0.058211 0.973042 O\n0.078521 0.941789 0.473042 O\n0.225930 0.999138 0.738436 O\n0.774070 0.000862 0.238436 O\n0.774070 0.499138 0.738436 O\n0.225930 0.500862 0.238436 O\n0.382341 0.367346 0.614897 O\n0.617659 0.632654 0.114897 O\n0.617659 0.867346 0.614897 O\n0.382341 0.132654 0.114897 O\n0.461842 0.364196 0.768230 O\n0.538158 0.635804 0.268230 O\n0.538158 0.864196 0.768230 O\n0.461842 0.135804 0.268230 O\n0.051462 0.386537 0.853738 O\n0.948538 0.613463 0.353738 O\n0.948538 0.886537 0.853738 O\n0.051462 0.113463 0.353738 O\n0.178708 0.792464 0.625558 O\n0.821292 0.207536 0.125558 O\n0.821292 0.292464 0.625558 O\n0.178708 0.707536 0.125558 O\n0.008402 0.748475 0.766263 O\n0.991598 0.251525 0.266263 O\n0.991598 0.248475 0.766263 O\n0.008402 0.751525 0.266263 O\n0.472773 0.001079 0.856718 O\n0.527227 0.998921 0.356718 O\n0.527227 0.501079 0.856718 O\n0.472773 0.498921 0.356718 O\n0.993172 0.002216 0.601379 O\n0.006828 0.997784 0.101379 O\n0.006828 0.502216 0.601379 O\n0.993172 0.497784 0.101379 O\n0.735684 0.251775 0.882359 O\n0.264316 0.748225 0.382359 O\n0.264316 0.751775 0.882359 O\n0.735684 0.248225 0.382359 O\n0.532631 0.249864 0.521287 O\n0.467369 0.750136 0.021287 O\n0.467369 0.749864 0.521287 O\n0.532631 0.250136 0.021287 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Na",
"Er",
"P",
"O"
],
"chemical_system": "Er-Na-O-P",
"density": 4.1645356582219675,
"density_atomic": 0.0823875517017975,
"volume": 1359.4286720084247,
"volume_molar": 7.309527514298755,
"formula_full": "Na24 Er8 P16 O64",
"formula_reduced": "Na3Er(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -802.3497720299999,
"energy_per_atom": -7.163837250267856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -758.38177203,
"band_gap": 4.9742,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.200000Z",
"spacegroup": 29
},
{
"id": "mp-757552",
"created_at": "2022-09-04T14:42:40.955413Z",
"structure_string": "V12 Fe6 O35\n1.0\n10.289083 0.037203 -0.052484\n-1.422018 9.361162 -0.013045\n-0.540431 -1.319895 6.476762\nV Fe O\n12 6 35\ndirect\n0.014456 0.941546 0.233816 V\n0.105529 0.301951 0.383240 V\n0.180654 0.716071 0.214968 V\n0.222269 0.625605 0.727061 V\n0.300193 0.999409 0.837267 V\n0.424581 0.311398 0.207532 V\n0.504358 0.681499 0.289481 V\n0.493113 0.317059 0.712402 V\n0.701961 0.002228 0.166902 V\n0.778007 0.374188 0.277320 V\n0.821381 0.284695 0.785398 V\n0.896184 0.695295 0.613700 V\n0.185006 0.349024 0.908139 Fe\n0.387665 0.006155 0.343583 Fe\n0.611828 0.990804 0.655683 Fe\n0.586812 0.693273 0.797616 Fe\n0.809315 0.649185 0.089431 Fe\n0.989638 0.056808 0.741218 Fe\n0.019394 0.614174 0.691351 O\n0.004246 0.730624 0.156370 O\n0.036040 0.125260 0.421547 O\n0.005537 0.998399 0.011349 O\n0.194065 0.923835 0.298136 O\n0.219132 0.830877 0.851215 O\n0.192293 0.568455 0.997587 O\n0.193191 0.651026 0.430431 O\n0.188452 0.407622 0.622661 O\n0.187621 0.107892 0.778492 O\n0.213313 0.298401 0.189585 O\n0.409357 0.985881 0.646043 O\n0.380226 0.783681 0.228969 O\n0.387510 0.654826 0.752948 O\n0.390760 0.334700 0.919147 O\n0.429140 0.510965 0.306284 O\n0.407245 0.231927 0.461206 O\n0.385935 0.090272 0.081453 O\n0.615727 0.917369 0.924973 O\n0.591690 0.770477 0.527695 O\n0.569175 0.480900 0.694817 O\n0.610038 0.665082 0.097780 O\n0.603690 0.340459 0.237801 O\n0.614548 0.217735 0.770026 O\n0.590383 0.015884 0.352608 O\n0.790407 0.704792 0.811794 O\n0.820767 0.894946 0.226944 O\n0.810392 0.589857 0.375429 O\n0.804195 0.347672 0.564906 O\n0.802731 0.429397 0.005534 O\n0.779943 0.170555 0.152011 O\n0.799156 0.083203 0.705569 O\n0.964921 0.863722 0.567948 O\n0.993313 0.280211 0.847315 O\n0.982516 0.382729 0.307314 O\n",
"nsites": 53,
"nelements": 3,
"elements": [
"V",
"Fe",
"O"
],
"chemical_system": "Fe-O-V",
"density": 4.010955234589389,
"density_atomic": 0.08498642488712634,
"volume": 623.629009814112,
"volume_molar": 7.086003168150951,
"formula_full": "V12 Fe6 O35",
"formula_reduced": "V12Fe6O35",
"formula_anonymous": "A6B12C35",
"energy": -447.59997017,
"energy_per_atom": -8.445282456037736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.61897017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.1201124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.701000Z",
"spacegroup": 1
},
{
"id": "mp-880318",
"created_at": "2022-09-04T14:42:40.958094Z",
"structure_string": "Li2 Cu4 C4 O14\n1.0\n4.814479 0.000000 0.000000\n2.397077 4.198252 0.000000\n0.099909 0.047903 15.242302\nLi Cu C O\n2 4 4 14\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.330755 0.334291 0.864882 Cu\n0.331982 0.337962 0.634605 Cu\n0.668018 0.662038 0.365395 Cu\n0.669245 0.665709 0.135118 Cu\n0.664129 0.669655 0.588693 C\n0.665461 0.669455 0.910550 C\n0.335871 0.330345 0.411307 C\n0.334539 0.330545 0.089450 C\n0.388287 0.925685 0.912790 O\n0.077778 0.609386 0.412538 O\n0.386083 0.688640 0.585812 O\n0.316344 0.606165 0.091017 O\n0.684897 0.926772 0.586926 O\n0.073903 0.312946 0.085548 O\n0.677068 0.679042 0.251195 O\n0.347664 0.308877 0.749730 O\n0.926097 0.687054 0.914452 O\n0.315103 0.073228 0.413074 O\n0.683656 0.393835 0.908983 O\n0.613917 0.311360 0.414188 O\n0.922222 0.390614 0.587462 O\n0.611713 0.074315 0.087210 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-Li-O",
"density": 2.9110873290954076,
"density_atomic": 0.07790097248521935,
"volume": 308.0834453581908,
"volume_molar": 7.7305078073866405,
"formula_full": "Li2 Cu4 C4 O14",
"formula_reduced": "LiCu2C2O7",
"formula_anonymous": "AB2C2D7",
"energy": -161.18583328,
"energy_per_atom": -6.716076386666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.56783328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0260029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.528000Z",
"spacegroup": 9
},
{
"id": "mp-18779",
"created_at": "2022-09-04T14:42:40.988896Z",
"structure_string": "Na8 Cr4 O16\n1.0\n5.560350 -0.004802 -0.000067\n-2.331098 5.048130 0.000064\n-0.000173 0.000104 14.377699\nNa Cr O\n8 4 16\ndirect\n0.183020 0.816980 0.375006 Na\n0.183027 0.816972 0.874987 Na\n0.816978 0.183022 0.124991 Na\n0.816970 0.183032 0.625012 Na\n0.500000 0.500003 0.249997 Na\n0.499997 0.500002 0.749999 Na\n0.500004 0.499995 0.999981 Na\n0.499993 0.500008 0.500017 Na\n0.853680 0.146326 0.875036 Cr\n0.146328 0.853670 0.624966 Cr\n0.853714 0.146285 0.374965 Cr\n0.146287 0.853705 0.125038 Cr\n0.249287 0.750714 0.031337 O\n0.249273 0.750726 0.531301 O\n0.750723 0.249276 0.281321 O\n0.750709 0.249291 0.781309 O\n0.750699 0.249303 0.468676 O\n0.750732 0.249267 0.968690 O\n0.249290 0.750711 0.218691 O\n0.249294 0.750707 0.718691 O\n0.185646 0.269223 0.374964 O\n0.185653 0.269247 0.875004 O\n0.814362 0.730788 0.125035 O\n0.814344 0.730753 0.624992 O\n0.730778 0.814351 0.374964 O\n0.730752 0.814347 0.875004 O\n0.269213 0.185636 0.125035 O\n0.269248 0.185660 0.624992 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Cr",
"O"
],
"chemical_system": "Cr-Na-O",
"density": 2.666880381998215,
"density_atomic": 0.06940794935734815,
"volume": 403.4120048100178,
"volume_molar": 8.676442418713302,
"formula_full": "Na8 Cr4 O16",
"formula_reduced": "Na2CrO4",
"formula_anonymous": "AB2C4",
"energy": -184.04149212,
"energy_per_atom": -6.572910432857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.05349212,
"band_gap": 2.6713,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0052276,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.209000Z",
"spacegroup": 63
},
{
"id": "mp-3519",
"created_at": "2022-09-04T14:42:41.023313Z",
"structure_string": "Zr4 S4 O4\n1.0\n5.772479 0.000000 0.000000\n0.000000 5.772479 0.000000\n0.000000 0.000000 5.772479\nZr S O\n4 4 4\ndirect\n0.929378 0.570622 0.429378 Zr\n0.570622 0.429378 0.929378 Zr\n0.429378 0.929378 0.570622 Zr\n0.070622 0.070622 0.070622 Zr\n0.169209 0.669209 0.830791 S\n0.830791 0.169209 0.669209 S\n0.669209 0.830791 0.169209 S\n0.330791 0.330791 0.330791 S\n0.155847 0.844153 0.344153 O\n0.844153 0.344153 0.155847 O\n0.655847 0.655847 0.655847 O\n0.344153 0.155847 0.844153 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"S",
"O"
],
"chemical_system": "O-S-Zr",
"density": 4.809910036880305,
"density_atomic": 0.06238700845520517,
"volume": 192.3477386901182,
"volume_molar": 9.65287631049658,
"formula_full": "Zr4 S4 O4",
"formula_reduced": "ZrSO",
"formula_anonymous": "ABC",
"energy": -104.69747909,
"energy_per_atom": -8.724789924166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.93747909,
"band_gap": 2.4195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.124000Z",
"spacegroup": 198
},
{
"id": "mp-1105542",
"created_at": "2022-09-04T14:42:41.113487Z",
"structure_string": "Na1 Fe1 H8 N2 F6\n1.0\n0.000000 4.301363 4.301363\n4.301363 0.000000 4.301363\n4.301363 4.301363 0.000000\nNa Fe H N F\n1 1 8 2 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Fe\n0.819130 0.819130 0.819130 H\n0.542611 0.819130 0.819130 H\n0.819130 0.542611 0.819130 H\n0.819130 0.819130 0.542611 H\n0.180870 0.180870 0.180870 H\n0.457389 0.180870 0.180870 H\n0.180870 0.457389 0.180870 H\n0.180870 0.180870 0.457389 H\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.779310 0.220690 0.220690 F\n0.779310 0.779310 0.220690 F\n0.220690 0.779310 0.220690 F\n0.220690 0.220690 0.779310 F\n0.779310 0.220690 0.779310 F\n0.220690 0.779310 0.779310 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Na",
"Fe",
"H",
"N",
"F"
],
"chemical_system": "F-Fe-H-N-Na",
"density": 2.388089559083948,
"density_atomic": 0.11309000529075251,
"volume": 159.16525915550451,
"volume_molar": 5.325086637424038,
"formula_full": "Na1 Fe1 H8 N2 F6",
"formula_reduced": "NaFeH8(NF3)2",
"formula_anonymous": "ABC2D6E8",
"energy": -94.17341365,
"energy_per_atom": -5.231856313888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.42341364999999,
"band_gap": 4.2487,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0001208,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.313000Z",
"spacegroup": 225
},
{
"id": "mp-1100982",
"created_at": "2022-09-04T14:42:40.962019Z",
"structure_string": "V4 Bi23 O44\n1.0\n11.801040 0.000000 0.000000\n5.628729 10.458882 0.000000\n5.867641 3.479757 9.841360\nV Bi O\n4 23 44\ndirect\n0.675489 0.838024 0.802159 V\n0.313924 0.199390 0.167482 V\n0.042035 0.848641 0.149473 V\n0.023407 0.141448 0.842203 V\n0.289926 0.528136 0.852061 Bi\n0.306359 0.185347 0.807919 Bi\n0.671314 0.469401 0.547638 Bi\n0.667700 0.170285 0.482289 Bi\n0.969867 0.517278 0.202311 Bi\n0.332302 0.851571 0.822881 Bi\n0.708842 0.154272 0.823133 Bi\n0.993644 0.184548 0.179843 Bi\n0.668942 0.830227 0.477067 Bi\n0.330621 0.514732 0.137212 Bi\n0.002578 0.161377 0.503870 Bi\n0.008427 0.837299 0.498999 Bi\n0.658883 0.503826 0.842126 Bi\n0.340165 0.162407 0.485873 Bi\n0.996238 0.838256 0.838136 Bi\n0.012288 0.489079 0.511879 Bi\n0.331105 0.823828 0.179791 Bi\n0.653992 0.161834 0.173882 Bi\n0.013630 0.491057 0.826024 Bi\n0.335142 0.833252 0.525197 Bi\n0.376049 0.500532 0.479213 Bi\n0.627056 0.849135 0.153516 Bi\n0.686113 0.463050 0.158278 Bi\n0.224793 0.792310 0.758849 O\n0.457382 0.864817 0.610438 O\n0.568707 0.821222 0.368448 O\n0.437476 0.607151 0.916850 O\n0.777803 0.659949 0.158246 O\n0.698187 0.612441 0.610303 O\n0.600145 0.396161 0.388067 O\n0.173352 0.568588 0.050708 O\n0.627243 0.377208 0.770291 O\n0.742872 0.885596 0.623783 O\n0.913791 0.414438 0.443760 O\n0.916598 0.399502 0.147464 O\n0.740621 0.225169 0.604741 O\n0.498027 0.907233 0.851111 O\n0.950541 0.092615 0.394191 O\n0.927620 0.130703 0.753307 O\n0.745054 0.895195 0.858588 O\n0.138010 0.266375 0.251352 O\n0.718059 0.661854 0.868757 O\n0.046344 0.961176 0.980997 O\n0.334455 0.063280 0.134735 O\n0.007981 0.938206 0.245307 O\n0.024089 0.910281 0.625300 O\n0.369080 0.322791 0.016674 O\n0.218913 0.744822 0.134379 O\n0.720481 0.998986 0.065356 O\n0.420810 0.161791 0.254941 O\n0.232763 0.800402 0.390306 O\n0.066805 0.630227 0.857593 O\n0.062170 0.601210 0.605812 O\n0.226669 0.052313 0.493528 O\n0.832834 0.240260 0.959139 O\n0.446760 0.617115 0.240372 O\n0.833115 0.367174 0.955627 O\n0.429104 0.571418 0.577824 O\n0.220127 0.387911 0.410970 O\n0.231185 0.393884 0.815120 O\n0.091305 0.267823 0.828640 O\n0.937023 0.752791 0.233372 O\n0.237747 0.076659 0.732832 O\n0.559091 0.385230 0.120123 O\n0.425287 0.256918 0.598373 O\n0.585728 0.080892 0.408174 O\n0.774512 0.224981 0.241297 O\n",
"nsites": 71,
"nelements": 3,
"elements": [
"V",
"Bi",
"O"
],
"chemical_system": "Bi-O-V",
"density": 7.8117910627124365,
"density_atomic": 0.05845177237519272,
"volume": 1214.6765977302139,
"volume_molar": 10.30275133719612,
"formula_full": "V4 Bi23 O44",
"formula_reduced": "V4Bi23O44",
"formula_anonymous": "A4B23C44",
"energy": -455.44611437,
"energy_per_atom": -6.414734005211267,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.18611437,
"band_gap": 0.6760000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0001564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.312000Z",
"spacegroup": 1
},
{
"id": "mp-1001918",
"created_at": "2022-09-04T14:42:40.963857Z",
"structure_string": "Hf1 C1\n1.0\n2.896252 0.000000 0.000000\n0.000000 2.896252 0.000000\n0.000000 0.000000 2.896252\nHf C\n1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Hf",
"C"
],
"chemical_system": "C-Hf",
"density": 13.020768970250511,
"density_atomic": 0.0823229558415131,
"volume": 24.294560120634756,
"volume_molar": 7.315263037437255,
"formula_full": "Hf1 C1",
"formula_reduced": "HfC",
"formula_anonymous": "AB",
"energy": -18.38545672,
"energy_per_atom": -9.19272836,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.38545672,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.613000Z",
"spacegroup": 221
},
{
"id": "mp-772702",
"created_at": "2022-09-04T14:42:40.221649Z",
"structure_string": "Li6 Fe3 Co3 O16\n1.0\n5.720942 0.000000 0.000000\n-2.838187 5.000782 0.000000\n-0.052688 -0.101471 9.837317\nLi Fe Co O\n6 3 3 16\ndirect\n0.334763 0.672024 0.498379 Li\n0.328758 0.661728 0.111085 Li\n0.015251 0.012288 0.999753 Li\n0.012661 0.007060 0.501306 Li\n0.666881 0.332545 0.000358 Li\n0.661530 0.327996 0.610266 Li\n0.662902 0.830039 0.785173 Fe\n0.829365 0.167713 0.285470 Fe\n0.829467 0.662401 0.284256 Fe\n0.166992 0.333858 0.786276 Co\n0.170154 0.830953 0.784094 Co\n0.335672 0.167777 0.285576 Co\n0.157348 0.311022 0.387319 O\n0.028295 0.511913 0.684483 O\n0.309335 0.658530 0.894159 O\n0.020953 0.006113 0.683675 O\n0.006398 0.020518 0.182985 O\n0.160574 0.850615 0.384298 O\n0.476063 0.513487 0.680182 O\n0.472438 0.962493 0.680202 O\n0.314683 0.157726 0.884830 O\n0.691650 0.850214 0.389315 O\n0.512469 0.030501 0.180167 O\n0.508458 0.476635 0.181933 O\n0.660374 0.312448 0.396118 O\n0.849503 0.158154 0.884870 O\n0.964583 0.477242 0.178583 O\n0.852479 0.695705 0.887047 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 3.787759214240175,
"density_atomic": 0.09948919054475266,
"volume": 281.43760992210423,
"volume_molar": 6.053060364674586,
"formula_full": "Li6 Fe3 Co3 O16",
"formula_reduced": "Li6Fe3Co3O16",
"formula_anonymous": "A3B3C6D16",
"energy": -179.855704,
"energy_per_atom": -6.423418,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.181704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.1382447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.124000Z",
"spacegroup": 1
}
]
}