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=-updated_at&page=10175",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=10173",
"results": [
{
"id": "mp-1100722",
"created_at": "2022-09-04T14:41:01.209757Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.891533 0.000000 0.000000\n0.000000 10.297211 0.000000\n0.000000 3.543176 9.704533\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.002932 0.728134 Li\n0.500000 0.997068 0.271866 Li\n0.000000 0.753352 0.748277 Li\n0.000000 0.749880 0.261224 Li\n0.500000 0.504296 0.738849 Li\n0.500000 0.495704 0.261151 Li\n0.000000 0.250120 0.738776 Li\n0.000000 0.246648 0.251723 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.749712 0.005851 Co\n0.500000 0.764889 0.508016 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.250288 0.994149 Co\n0.500000 0.235111 0.491984 Co\n0.500000 0.104718 0.886342 O\n0.500000 0.139106 0.374605 O\n0.000000 0.869009 0.899121 O\n0.000000 0.864214 0.381525 O\n0.500000 0.613829 0.886699 O\n0.500000 0.608366 0.393389 O\n0.000000 0.358081 0.882034 O\n0.000000 0.380713 0.394784 O\n0.500000 0.860894 0.625395 O\n0.500000 0.895282 0.113658 O\n0.000000 0.619287 0.605216 O\n0.000000 0.641919 0.117966 O\n0.500000 0.391634 0.606611 O\n0.500000 0.386171 0.113301 O\n0.000000 0.135786 0.618475 O\n0.000000 0.130991 0.100879 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.154950637135153,
"density_atomic": 0.11074587837556443,
"volume": 288.9498053505949,
"volume_molar": 5.437801251237136,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -206.98917047,
"energy_per_atom": -6.4684115771875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.47117047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0006002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.655000Z",
"spacegroup": 10
},
{
"id": "mp-677138",
"created_at": "2022-09-04T14:40:13.467979Z",
"structure_string": "Rb8 P8 H8 O24 F8\n1.0\n8.370698 0.000000 0.000000\n0.000000 7.459407 0.000000\n0.000000 2.297969 14.642693\nRb P H O F\n8 8 8 24 8\ndirect\n0.618136 0.588829 0.910302 Rb\n0.118136 0.411171 0.089698 Rb\n0.875791 0.847076 0.160794 Rb\n0.362427 0.677796 0.340572 Rb\n0.635252 0.074645 0.410571 Rb\n0.135252 0.925355 0.589429 Rb\n0.862427 0.322204 0.659428 Rb\n0.375791 0.152924 0.839206 Rb\n0.854979 0.120638 0.914381 P\n0.354979 0.879362 0.085619 P\n0.657623 0.345219 0.162052 P\n0.155853 0.167423 0.343228 P\n0.844371 0.584974 0.407779 P\n0.344371 0.415026 0.592221 P\n0.655853 0.832577 0.656772 P\n0.157623 0.654781 0.837948 P\n0.961113 0.734338 0.919376 H\n0.546631 0.994762 0.170729 H\n0.461113 0.265662 0.080624 H\n0.050589 0.507456 0.324906 H\n0.947492 0.245764 0.424487 H\n0.550589 0.492544 0.675094 H\n0.447492 0.754236 0.575513 H\n0.046631 0.005238 0.829271 H\n0.018203 0.621389 0.913993 O\n0.295519 0.533563 0.867536 O\n0.932375 0.153213 0.001057 O\n0.432375 0.846787 0.998943 O\n0.477038 0.884086 0.168295 O\n0.208264 0.779142 0.122308 O\n0.795519 0.466437 0.132464 O\n0.518203 0.378611 0.086007 O\n0.674263 0.144034 0.194482 O\n0.172472 0.367737 0.306528 O\n0.701337 0.699253 0.378725 O\n0.981913 0.619518 0.333425 O\n0.016491 0.133110 0.416342 O\n0.298766 0.054154 0.374074 O\n0.826796 0.383757 0.443066 O\n0.326796 0.616243 0.556934 O\n0.481913 0.380482 0.666575 O\n0.201337 0.300747 0.621275 O\n0.798766 0.945846 0.625926 O\n0.516491 0.866890 0.583658 O\n0.672472 0.632263 0.693472 O\n0.174263 0.855966 0.805518 O\n0.708264 0.220858 0.877692 O\n0.977038 0.115914 0.831705 O\n0.808841 0.899654 0.934101 F\n0.308841 0.100346 0.065899 F\n0.573988 0.424896 0.245271 F\n0.080006 0.081293 0.258859 F\n0.923471 0.667536 0.492004 F\n0.423471 0.332464 0.507996 F\n0.580006 0.918707 0.741141 F\n0.073988 0.575104 0.754729 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Rb",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-P-Rb",
"density": 2.679918822840995,
"density_atomic": 0.061249294774859,
"volume": 914.2962413827877,
"volume_molar": 9.83217975347515,
"formula_full": "Rb8 P8 H8 O24 F8",
"formula_reduced": "RbPHO3F",
"formula_anonymous": "ABCDE3",
"energy": -350.64222518,
"energy_per_atom": -6.261468306785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.45822518,
"band_gap": 4.7535,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.654000Z",
"spacegroup": 4
},
{
"id": "mp-998527",
"created_at": "2022-09-04T14:40:32.425789Z",
"structure_string": "Ni2 Bi2 O6\n1.0\n-3.180566 4.484187 -0.000340\n-1.570170 -4.483890 2.766631\n1.776940 4.630649 3.051039\nNi Bi O\n2 2 6\ndirect\n0.492768 0.507188 0.521609 Ni\n0.995615 0.004412 0.013205 Ni\n0.697061 0.302979 0.908904 Bi\n0.208831 0.791071 0.373402 Bi\n0.772320 0.612854 0.732070 O\n0.108468 0.227703 0.732074 O\n0.387130 0.891563 0.732131 O\n0.851551 0.717386 0.219194 O\n0.282637 0.353404 0.219214 O\n0.646617 0.148437 0.219194 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ni",
"Bi",
"O"
],
"chemical_system": "Bi-Ni-O",
"density": 8.204130791892654,
"density_atomic": 0.07825595944414082,
"volume": 127.7857951142751,
"volume_molar": 7.69544045306685,
"formula_full": "Ni2 Bi2 O6",
"formula_reduced": "NiBiO3",
"formula_anonymous": "ABC3",
"energy": -62.57382958,
"energy_per_atom": -6.257382958,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.36982958,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.654000Z",
"spacegroup": 146
},
{
"id": "mp-7104",
"created_at": "2022-09-04T14:40:53.099786Z",
"structure_string": "Cs1 Ca1 F3\n1.0\n4.581900 0.000000 0.000000\n0.000000 4.581900 0.000000\n0.000000 0.000000 4.581900\nCs Ca F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Ca",
"F"
],
"chemical_system": "Ca-Cs-F",
"density": 3.970085136030032,
"density_atomic": 0.051979630133247905,
"volume": 96.19152708825901,
"volume_molar": 11.585578320896975,
"formula_full": "Cs1 Ca1 F3",
"formula_reduced": "CsCaF3",
"formula_anonymous": "ABC3",
"energy": -27.24963004,
"energy_per_atom": -5.449926008,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.86363004,
"band_gap": 6.9005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.654000Z",
"spacegroup": 221
},
{
"id": "mp-1201508",
"created_at": "2022-09-04T14:40:30.952723Z",
"structure_string": "K16 Si16\n1.0\n-5.304629 5.304629 8.627529\n5.304629 -5.304629 8.627529\n5.304629 5.304629 -8.627529\nK Si\n16 16\ndirect\n0.768398 0.375000 0.893398 K\n0.268398 0.375000 0.393398 K\n0.625000 0.518398 0.393398 K\n0.125000 0.731602 0.106602 K\n0.981602 0.875000 0.606602 K\n0.481602 0.875000 0.106602 K\n0.625000 0.018398 0.893398 K\n0.125000 0.231602 0.606602 K\n0.870312 0.870312 0.240625 K\n0.370312 0.129688 0.000000 K\n0.120312 0.620312 0.740625 K\n0.620312 0.879688 0.500000 K\n0.879688 0.379688 0.259375 K\n0.379688 0.120312 0.500000 K\n0.629688 0.629688 0.759375 K\n0.129688 0.370312 0.000000 K\n0.510435 0.351817 0.961566 Si\n0.010435 0.048869 0.158618 Si\n0.601817 0.260435 0.461566 Si\n0.101817 0.640251 0.341382 Si\n0.239565 0.898183 0.538434 Si\n0.739565 0.201131 0.341382 Si\n0.148183 0.989565 0.038434 Si\n0.648183 0.609749 0.158618 Si\n0.890251 0.851817 0.841382 Si\n0.390251 0.548869 0.038434 Si\n0.298869 0.760435 0.658618 Si\n0.798869 0.140251 0.538434 Si\n0.859749 0.398183 0.658618 Si\n0.359749 0.701131 0.461566 Si\n0.451131 0.489565 0.841382 Si\n0.951131 0.109749 0.961566 Si\n",
"nsites": 32,
"nelements": 2,
"elements": [
"K",
"Si"
],
"chemical_system": "K-Si",
"density": 1.8381341132238576,
"density_atomic": 0.03295289152866384,
"volume": 971.0832195761949,
"volume_molar": 18.27499949363073,
"formula_full": "K16 Si16",
"formula_reduced": "KSi",
"formula_anonymous": "AB",
"energy": -105.01073026,
"energy_per_atom": -3.281585320625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.14673026,
"band_gap": 1.5811,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008022,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.648000Z",
"spacegroup": 142
},
{
"id": "mp-1224709",
"created_at": "2022-09-04T14:40:54.699578Z",
"structure_string": "K3 Nb24 Cl60\n1.0\n18.142941 0.000000 0.000000\n0.000000 9.440189 0.000000\n0.000000 0.015808 13.658129\nK Nb Cl\n3 24 60\ndirect\n0.500000 0.321071 0.255121 K\n0.500000 0.321091 0.744989 K\n0.000000 0.679195 0.744518 K\n0.220470 0.352827 0.391357 Nb\n0.278056 0.648245 0.391204 Nb\n0.779530 0.352827 0.391357 Nb\n0.721944 0.648245 0.391204 Nb\n0.278334 0.647420 0.608235 Nb\n0.220964 0.352790 0.608321 Nb\n0.721666 0.647420 0.608235 Nb\n0.779036 0.352790 0.608321 Nb\n0.000000 0.943169 0.001483 Nb\n0.500000 0.053683 0.999968 Nb\n0.082574 0.162613 0.110021 Nb\n0.417995 0.836835 0.108935 Nb\n0.917426 0.162613 0.110021 Nb\n0.582005 0.836835 0.108935 Nb\n0.417995 0.836944 0.891101 Nb\n0.082171 0.163153 0.890915 Nb\n0.582005 0.836944 0.891101 Nb\n0.917829 0.163153 0.890915 Nb\n0.355655 0.420668 0.499781 Nb\n0.142681 0.580162 0.498890 Nb\n0.644345 0.420668 0.499781 Nb\n0.857319 0.580162 0.498890 Nb\n0.000000 0.380884 0.001283 Nb\n0.500000 0.621798 0.000098 Nb\n0.000000 0.153001 0.252365 Cl\n0.500000 0.848511 0.253206 Cl\n0.500000 0.848647 0.746806 Cl\n0.000000 0.151738 0.747294 Cl\n0.249997 0.500058 0.248150 Cl\n0.750003 0.500058 0.248150 Cl\n0.250001 0.499752 0.751993 Cl\n0.749999 0.499752 0.751993 Cl\n0.342681 0.233061 0.373936 Cl\n0.157276 0.765460 0.373348 Cl\n0.657319 0.233061 0.373936 Cl\n0.842724 0.765460 0.373348 Cl\n0.157001 0.767004 0.625977 Cl\n0.342847 0.233032 0.626236 Cl\n0.842999 0.767004 0.625977 Cl\n0.657153 0.233032 0.626236 Cl\n0.000000 0.663110 0.996030 Cl\n0.500000 0.336241 0.999980 Cl\n0.091179 0.421763 0.375168 Cl\n0.408879 0.580089 0.376252 Cl\n0.908821 0.421763 0.375168 Cl\n0.591121 0.580089 0.376252 Cl\n0.408920 0.579553 0.623541 Cl\n0.090715 0.420015 0.623672 Cl\n0.591080 0.579553 0.623541 Cl\n0.909285 0.420015 0.623672 Cl\n0.181280 0.157915 0.500293 Cl\n0.318816 0.841934 0.500041 Cl\n0.818720 0.157915 0.500293 Cl\n0.681184 0.841934 0.500041 Cl\n0.190417 0.166171 0.999662 Cl\n0.309315 0.833480 0.999997 Cl\n0.809583 0.166171 0.999662 Cl\n0.690685 0.833480 0.999997 Cl\n0.095213 0.420924 0.124670 Cl\n0.404018 0.577013 0.123982 Cl\n0.904787 0.420924 0.124670 Cl\n0.595982 0.577013 0.123982 Cl\n0.404069 0.577215 0.876159 Cl\n0.095596 0.422189 0.876091 Cl\n0.595931 0.577215 0.876159 Cl\n0.904404 0.422189 0.876091 Cl\n0.000000 0.686631 0.503647 Cl\n0.500000 0.311714 0.500028 Cl\n0.096402 0.904224 0.125553 Cl\n0.402183 0.097027 0.124700 Cl\n0.903598 0.904224 0.125553 Cl\n0.597817 0.097027 0.124700 Cl\n0.402146 0.097172 0.875165 Cl\n0.097635 0.903519 0.875691 Cl\n0.597854 0.097172 0.875165 Cl\n0.902365 0.903519 0.875691 Cl\n0.186134 0.163343 0.250743 Cl\n0.314196 0.836919 0.250096 Cl\n0.813866 0.163343 0.250743 Cl\n0.685804 0.836919 0.250096 Cl\n0.314183 0.836348 0.749579 Cl\n0.185818 0.163569 0.749626 Cl\n0.685817 0.836348 0.749579 Cl\n0.814182 0.163569 0.749626 Cl\n",
"nsites": 87,
"nelements": 3,
"elements": [
"K",
"Nb",
"Cl"
],
"chemical_system": "Cl-K-Nb",
"density": 3.1760521358074114,
"density_atomic": 0.03719115490162332,
"volume": 2339.265888088961,
"volume_molar": 16.192400520848427,
"formula_full": "K3 Nb24 Cl60",
"formula_reduced": "K(Nb2Cl5)4",
"formula_anonymous": "AB8C20",
"energy": -508.0334184999999,
"energy_per_atom": -5.83946458045977,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.19341850000006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0942645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.647000Z",
"spacegroup": 6
},
{
"id": "mp-1264130",
"created_at": "2022-09-04T14:40:36.767305Z",
"structure_string": "Ca6 Cr4 Si8 O28\n1.0\n3.846204 8.600476 0.000000\n-3.846204 8.600476 0.000000\n0.000000 5.783057 8.380152\nCa Cr Si O\n6 4 8 28\ndirect\n0.231747 0.165202 0.539319 Ca\n0.834798 0.768253 0.960681 Ca\n0.165202 0.231747 0.039319 Ca\n0.655719 0.344281 0.250000 Ca\n0.768253 0.834798 0.460681 Ca\n0.344281 0.655719 0.750000 Ca\n0.209104 0.790896 0.250000 Cr\n0.790896 0.209104 0.750000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.118047 0.534982 0.651702 Si\n0.534982 0.118047 0.151702 Si\n0.212452 0.535391 0.149031 Si\n0.535391 0.212452 0.649031 Si\n0.465018 0.881953 0.848298 Si\n0.787548 0.464609 0.850969 Si\n0.464609 0.787548 0.350969 Si\n0.881953 0.465018 0.348298 Si\n0.284231 0.881471 0.499870 O\n0.894430 0.961626 0.727470 O\n0.646915 0.463170 0.807444 O\n0.961626 0.894430 0.227470 O\n0.925304 0.264002 0.497444 O\n0.498597 0.050185 0.821193 O\n0.463170 0.646915 0.307444 O\n0.735998 0.074696 0.002556 O\n0.501403 0.949815 0.178807 O\n0.667782 0.658958 0.411295 O\n0.105570 0.038374 0.272530 O\n0.074696 0.735998 0.502556 O\n0.949815 0.501403 0.678807 O\n0.881471 0.284231 0.999870 O\n0.658958 0.667782 0.911295 O\n0.264002 0.925304 0.997444 O\n0.468250 0.894272 0.683216 O\n0.332218 0.341042 0.588705 O\n0.105728 0.531750 0.816784 O\n0.341042 0.332218 0.088705 O\n0.050185 0.498597 0.321193 O\n0.038374 0.105570 0.772530 O\n0.894272 0.468250 0.183216 O\n0.353085 0.536830 0.192556 O\n0.531750 0.105728 0.316784 O\n0.536830 0.353085 0.692556 O\n0.118529 0.715769 0.000130 O\n0.715769 0.118529 0.500130 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"Si",
"O"
],
"chemical_system": "Ca-Cr-O-Si",
"density": 3.3578736273648535,
"density_atomic": 0.08297000888062879,
"volume": 554.4171999087218,
"volume_molar": 7.258213951337787,
"formula_full": "Ca6 Cr4 Si8 O28",
"formula_reduced": "Ca3Cr2(Si2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -377.5780218,
"energy_per_atom": -8.20821786521739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.3460218,
"band_gap": 2.4674,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9993293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.646000Z",
"spacegroup": 15
},
{
"id": "mp-752863",
"created_at": "2022-09-04T14:40:29.148973Z",
"structure_string": "K8 N4 O10\n1.0\n3.702751 -8.023955 0.000000\n3.702751 8.023955 0.000000\n0.000000 0.000000 7.398432\nK N O\n8 4 10\ndirect\n0.337617 0.662383 0.000000 K\n0.750000 0.750000 0.250000 K\n0.250000 0.250000 0.250000 K\n0.162383 0.837617 0.500000 K\n0.662383 0.337617 0.000000 K\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.750000 K\n0.837617 0.162383 0.500000 K\n0.120490 0.879510 0.000000 N\n0.879510 0.120490 0.000000 N\n0.379510 0.620490 0.500000 N\n0.620490 0.379510 0.500000 N\n0.268202 0.942490 0.101026 O\n0.500000 0.500000 0.000000 O\n0.442490 0.768202 0.601026 O\n0.231798 0.557510 0.398974 O\n0.731798 0.057510 0.101026 O\n0.768202 0.442490 0.398974 O\n0.000000 0.000000 0.500000 O\n0.057510 0.731798 0.898974 O\n0.557510 0.231798 0.601026 O\n0.942490 0.268202 0.898974 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"K",
"N",
"O"
],
"chemical_system": "K-N-O",
"density": 1.9973941918302303,
"density_atomic": 0.050042616207273294,
"volume": 439.62529674462695,
"volume_molar": 12.034024630240514,
"formula_full": "K8 N4 O10",
"formula_reduced": "K4N2O5",
"formula_anonymous": "A2B4C5",
"energy": -120.03605846,
"energy_per_atom": -5.456184475454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.16605846,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.645000Z",
"spacegroup": 68
},
{
"id": "mp-977434",
"created_at": "2022-09-04T14:40:53.598937Z",
"structure_string": "Nb3 Ru1\n1.0\n0.000000 3.240439 3.240439\n3.240439 0.000000 3.240439\n3.240439 3.240439 0.000000\nNb Ru\n3 1\ndirect\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nb",
"Ru"
],
"chemical_system": "Nb-Ru",
"density": 9.267233216414624,
"density_atomic": 0.05877849261754316,
"volume": 68.05210242506544,
"volume_molar": 10.245483495442038,
"formula_full": "Nb3 Ru1",
"formula_reduced": "Nb3Ru",
"formula_anonymous": "AB3",
"energy": -40.35141734,
"energy_per_atom": -10.087854335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.35141734,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.36e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.644000Z",
"spacegroup": 225
},
{
"id": "mp-568806",
"created_at": "2022-09-04T14:40:55.910820Z",
"structure_string": "C2\n1.0\n1.233596 -2.136651 0.000000\n1.233596 2.136651 0.000000\n0.000000 0.000000 3.830032\nC\n2\ndirect\n0.333333 0.666667 0.000000 C\n0.666667 0.333333 0.000000 C\n",
"nsites": 2,
"nelements": 1,
"elements": [
"C"
],
"chemical_system": "C",
"density": 1.9756430064485895,
"density_atomic": 0.09905834198218713,
"volume": 20.190121901693487,
"volume_molar": 6.079387802677854,
"formula_full": "C2",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -18.43345842,
"energy_per_atom": -9.21672921,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.43345842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.643000Z",
"spacegroup": 191
},
{
"id": "mp-1199169",
"created_at": "2022-09-04T14:40:57.407801Z",
"structure_string": "Er10 B4 O12 F18\n1.0\n3.042298 10.236715 0.000000\n-3.042298 10.236715 0.000000\n0.000000 1.451587 8.139830\nEr B O F\n10 4 12 18\ndirect\n0.814199 0.573639 0.180224 Er\n0.426361 0.185801 0.319776 Er\n0.185801 0.426361 0.819776 Er\n0.573639 0.814199 0.680224 Er\n0.999093 0.220099 0.593741 Er\n0.779901 0.000907 0.906259 Er\n0.000907 0.779901 0.406259 Er\n0.220099 0.999093 0.093741 Er\n0.611855 0.388145 0.250000 Er\n0.388145 0.611855 0.750000 Er\n0.515788 0.706823 0.436994 B\n0.293177 0.484212 0.063006 B\n0.484212 0.293177 0.563006 B\n0.706823 0.515788 0.936994 B\n0.352199 0.830465 0.565102 O\n0.169535 0.647801 0.934898 O\n0.647801 0.169535 0.434898 O\n0.830465 0.352199 0.065102 O\n0.720207 0.597608 0.460723 O\n0.402392 0.279793 0.039277 O\n0.279793 0.402392 0.539277 O\n0.597608 0.720207 0.960723 O\n0.696003 0.489362 0.783726 O\n0.510638 0.303997 0.716274 O\n0.303997 0.510638 0.216274 O\n0.489362 0.696003 0.283726 O\n0.135559 0.285939 0.019702 F\n0.714061 0.864441 0.480298 F\n0.864441 0.714061 0.980298 F\n0.285939 0.135559 0.519702 F\n0.206260 0.056967 0.814370 F\n0.943033 0.793740 0.685630 F\n0.793740 0.943033 0.185630 F\n0.056967 0.206260 0.314370 F\n0.985721 0.014279 0.250000 F\n0.014279 0.985721 0.750000 F\n0.504532 0.945699 0.214693 F\n0.054301 0.495468 0.285307 F\n0.495468 0.054301 0.785307 F\n0.945699 0.504532 0.714693 F\n0.715794 0.346826 0.513203 F\n0.653174 0.284206 0.986797 F\n0.284206 0.653174 0.486797 F\n0.346826 0.715794 0.013203 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Er",
"B",
"O",
"F"
],
"chemical_system": "B-Er-F-O",
"density": 7.368599296991433,
"density_atomic": 0.08678506275627404,
"volume": 506.9996909902455,
"volume_molar": 6.939144328226732,
"formula_full": "Er10 B4 O12 F18",
"formula_reduced": "Er5B2(O2F3)3",
"formula_anonymous": "A2B5C6D9",
"energy": -343.8720816,
"energy_per_atom": -7.815274581818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.3120816,
"band_gap": 5.9864,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.643000Z",
"spacegroup": 15
},
{
"id": "mp-831255",
"created_at": "2022-09-04T14:40:57.093591Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n4.862812 8.466876 0.000000\n-4.862812 8.466876 0.000000\n0.000000 0.161808 14.298685\nLi V P O\n6 6 16 58\ndirect\n0.768969 0.903924 0.807627 Li\n0.768199 0.318230 0.304373 Li\n0.681770 0.231801 0.695627 Li\n0.096076 0.231031 0.192373 Li\n0.072168 0.991740 0.742119 Li\n0.008260 0.927832 0.257881 Li\n0.431185 0.568815 0.000000 V\n0.557801 0.442199 0.500000 V\n0.999668 0.565358 0.504893 V\n0.997039 0.440459 0.993895 V\n0.559541 0.002961 0.006105 V\n0.434642 0.000332 0.495107 V\n0.770564 0.915143 0.590637 P\n0.914311 0.774435 0.091816 P\n0.302196 0.915577 0.090691 P\n0.663117 0.671669 0.882157 P\n0.671041 0.663635 0.383791 P\n0.303369 0.783799 0.590132 P\n0.216201 0.696631 0.409868 P\n0.912893 0.303878 0.591735 P\n0.084423 0.697804 0.909309 P\n0.775648 0.314171 0.089394 P\n0.685829 0.224352 0.910606 P\n0.328331 0.336883 0.117843 P\n0.336365 0.328959 0.616209 P\n0.696122 0.087107 0.408265 P\n0.084857 0.229436 0.409363 P\n0.225565 0.085689 0.908184 P\n0.801273 0.008752 0.327141 O\n0.737755 0.908974 0.079855 O\n0.995866 0.795058 0.826790 O\n0.912757 0.743322 0.585505 O\n0.616382 0.911902 0.573018 O\n0.667866 0.817424 0.922261 O\n0.461650 0.916332 0.078907 O\n0.211070 0.013052 0.821966 O\n0.346383 0.915982 0.577274 O\n0.815114 0.662231 0.432793 O\n0.920002 0.614785 0.076617 O\n0.521384 0.812886 0.424458 O\n0.672625 0.663902 0.778658 O\n0.680098 0.648431 0.280567 O\n0.518297 0.667561 0.927629 O\n0.921255 0.458175 0.582095 O\n0.813217 0.522409 0.929400 O\n0.341140 0.741416 0.084799 O\n0.198117 0.801883 0.500000 O\n0.198930 0.787789 0.323612 O\n0.212211 0.801070 0.676388 O\n0.459859 0.620418 0.576923 O\n0.670396 0.513365 0.428095 O\n0.258584 0.658860 0.915201 O\n0.617497 0.471601 0.073611 O\n0.919142 0.342353 0.083352 O\n0.002390 0.797908 0.002476 O\n0.986948 0.788930 0.178034 O\n0.003498 0.233136 0.319876 O\n0.084018 0.653617 0.422726 O\n0.379582 0.540141 0.423077 O\n0.735188 0.346002 0.586768 O\n0.332439 0.481703 0.072371 O\n0.528399 0.382503 0.926389 O\n0.765741 0.217960 0.820119 O\n0.782040 0.234259 0.179881 O\n0.795887 0.204113 0.000000 O\n0.653998 0.264812 0.413232 O\n0.187114 0.478616 0.575542 O\n0.083668 0.538350 0.921093 O\n0.486635 0.329604 0.571905 O\n0.351569 0.319902 0.719433 O\n0.336098 0.327375 0.221342 O\n0.477591 0.186783 0.070600 O\n0.088098 0.383618 0.426982 O\n0.182576 0.332134 0.077739 O\n0.657647 0.080858 0.916648 O\n0.792443 0.010385 0.505255 O\n0.766864 0.996502 0.680124 O\n0.541825 0.078745 0.417905 O\n0.337769 0.184886 0.567207 O\n0.385215 0.079998 0.923383 O\n0.091026 0.262245 0.920145 O\n0.991248 0.198727 0.672859 O\n0.989615 0.207557 0.494745 O\n0.256678 0.087243 0.414495 O\n0.204942 0.004134 0.173210 O\n0.202092 0.997610 0.997524 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.497420908495084,
"density_atomic": 0.0730401535684242,
"volume": 1177.4345452249768,
"volume_molar": 8.24497275236209,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -657.07072395,
"energy_per_atom": -7.6403572552325585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.02472395,
"band_gap": 0.9846,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.640000Z",
"spacegroup": 5
}
]
}