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=-nsites&page=1751",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=1749",
"results": [
{
"id": "mp-1204170",
"created_at": "2022-09-04T14:42:25.954086Z",
"structure_string": "Mg10 C8 O36\n1.0\n4.211801 -9.322725 0.000000\n4.211801 9.322725 0.000000\n0.000000 0.000000 9.092686\nMg C O\n10 8 36\ndirect\n0.858176 0.509001 0.437318 Mg\n0.509001 0.858176 0.562682 Mg\n0.009001 0.358176 0.937318 Mg\n0.358176 0.009001 0.062682 Mg\n0.141824 0.490999 0.562682 Mg\n0.490999 0.141824 0.437318 Mg\n0.990999 0.641824 0.062682 Mg\n0.641824 0.990999 0.937318 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.793346 0.706654 0.250000 C\n0.706654 0.793346 0.750000 C\n0.206654 0.293346 0.750000 C\n0.293346 0.206654 0.250000 C\n0.736723 0.263277 0.168935 C\n0.263277 0.736723 0.831065 C\n0.763277 0.236723 0.668935 C\n0.236723 0.763277 0.331065 C\n0.891542 0.108458 0.999843 O\n0.108458 0.891542 0.000157 O\n0.608458 0.391542 0.499843 O\n0.391542 0.608458 0.500157 O\n0.058926 0.299532 0.398505 O\n0.299532 0.058926 0.601495 O\n0.799532 0.558926 0.898505 O\n0.558926 0.799532 0.101495 O\n0.941074 0.700468 0.601495 O\n0.700468 0.941074 0.398505 O\n0.200468 0.441074 0.101495 O\n0.441074 0.200468 0.898505 O\n0.687171 0.670491 0.350146 O\n0.670491 0.687171 0.649854 O\n0.170491 0.187171 0.850146 O\n0.187171 0.170491 0.149854 O\n0.312829 0.329509 0.649854 O\n0.329509 0.312829 0.350146 O\n0.829509 0.812829 0.149854 O\n0.812829 0.829509 0.850146 O\n0.863057 0.636943 0.250000 O\n0.636943 0.863057 0.750000 O\n0.136943 0.363057 0.750000 O\n0.363057 0.136943 0.250000 O\n0.715878 0.284122 0.303572 O\n0.284122 0.715878 0.696428 O\n0.784122 0.215878 0.803572 O\n0.215878 0.784122 0.196428 O\n0.113828 0.619723 0.399712 O\n0.619723 0.113828 0.600288 O\n0.119723 0.613828 0.899712 O\n0.613828 0.119723 0.100288 O\n0.886172 0.380277 0.600288 O\n0.380277 0.886172 0.399712 O\n0.880277 0.386172 0.100288 O\n0.386172 0.880277 0.899712 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-O",
"density": 2.1280968581012143,
"density_atomic": 0.0756242104350624,
"volume": 714.057041909471,
"volume_molar": 7.963244476014914,
"formula_full": "Mg10 C8 O36",
"formula_reduced": "Mg5(C2O9)2",
"formula_anonymous": "A4B5C18",
"energy": -358.22340103000005,
"energy_per_atom": -6.633766685740742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.49140103,
"band_gap": 0.0232,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0015188,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.336000Z",
"spacegroup": 64
},
{
"id": "mp-1200152",
"created_at": "2022-09-04T14:42:26.649907Z",
"structure_string": "Nb36 As18\n1.0\n0.000000 3.539913 0.000000\n0.000000 0.000000 14.310658\n18.618886 0.000000 0.000000\nNb As\n36 18\ndirect\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.119791 0.250000 Nb\n0.000000 0.880209 0.750000 Nb\n0.000000 0.380272 0.250000 Nb\n0.000000 0.619728 0.750000 Nb\n0.000000 0.887713 0.250000 Nb\n0.000000 0.112287 0.750000 Nb\n0.500000 0.555148 0.250000 Nb\n0.500000 0.444852 0.750000 Nb\n0.000000 0.339724 0.436652 Nb\n0.000000 0.660276 0.563348 Nb\n0.000000 0.339724 0.063348 Nb\n0.000000 0.660276 0.936652 Nb\n0.000000 0.568231 0.380428 Nb\n0.000000 0.431769 0.619572 Nb\n0.000000 0.568231 0.119572 Nb\n0.000000 0.431769 0.880428 Nb\n0.500000 0.157055 0.498543 Nb\n0.500000 0.842945 0.501457 Nb\n0.500000 0.157055 0.001457 Nb\n0.500000 0.842945 0.998543 Nb\n0.500000 0.003097 0.349074 Nb\n0.500000 0.996903 0.650926 Nb\n0.500000 0.003097 0.150926 Nb\n0.500000 0.996903 0.849074 Nb\n0.500000 0.240565 0.333121 Nb\n0.500000 0.759435 0.666879 Nb\n0.500000 0.240565 0.166879 Nb\n0.500000 0.759435 0.833121 Nb\n0.500000 0.238273 0.835537 Nb\n0.500000 0.761727 0.164463 Nb\n0.500000 0.238273 0.664463 Nb\n0.500000 0.761727 0.335537 Nb\n0.000000 0.685214 0.250000 As\n0.000000 0.314786 0.750000 As\n0.000000 0.134057 0.395166 As\n0.000000 0.865943 0.604834 As\n0.000000 0.134057 0.104834 As\n0.000000 0.865943 0.895166 As\n0.000000 0.127796 0.895025 As\n0.000000 0.872204 0.104975 As\n0.000000 0.127796 0.604975 As\n0.000000 0.872204 0.395025 As\n0.500000 0.429565 0.356800 As\n0.500000 0.570435 0.643200 As\n0.500000 0.429565 0.143200 As\n0.500000 0.570435 0.856800 As\n0.500000 0.327228 0.955138 As\n0.500000 0.672772 0.044862 As\n0.500000 0.327228 0.544862 As\n0.500000 0.672772 0.455138 As\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Nb",
"As"
],
"chemical_system": "As-Nb",
"density": 8.262547804580777,
"density_atomic": 0.057251632580312545,
"volume": 943.2045439795772,
"volume_molar": 10.518723202438194,
"formula_full": "Nb36 As18",
"formula_reduced": "Nb2As",
"formula_anonymous": "AB2",
"energy": -475.97636718,
"energy_per_atom": -8.81437717,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.97636718,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001371,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.966000Z",
"spacegroup": 51
},
{
"id": "mp-764375",
"created_at": "2022-09-04T14:42:26.995776Z",
"structure_string": "Li12 V6 F36\n1.0\n8.707345 0.028324 0.045763\n-4.074323 7.533845 0.003244\n-0.726144 0.492342 10.172626\nLi V F\n12 6 36\ndirect\n0.008876 0.301780 0.724529 Li\n0.346068 0.947103 0.433473 Li\n0.549751 0.891828 0.957158 Li\n0.329816 0.358779 0.967878 Li\n0.200799 0.197502 0.255906 Li\n0.284455 0.006840 0.776192 Li\n0.622133 0.665045 0.467213 Li\n0.676637 0.635140 0.031055 Li\n0.895553 0.543378 0.546178 Li\n0.656617 0.056743 0.566346 Li\n0.994587 0.699552 0.268501 Li\n0.950308 0.355230 0.064946 Li\n0.998703 0.000839 0.502024 V\n0.337061 0.664678 0.709427 V\n0.993254 0.990577 0.993751 V\n0.333869 0.661695 0.207296 V\n0.664713 0.338303 0.794763 V\n0.660562 0.334585 0.291032 V\n0.081685 0.928417 0.652385 F\n0.066824 0.933677 0.157485 F\n0.109055 0.571543 0.628476 F\n0.108959 0.578977 0.121411 F\n0.270619 0.774230 0.826851 F\n0.236975 0.750959 0.328800 F\n0.061622 0.214677 0.576761 F\n0.417413 0.890866 0.605311 F\n0.244435 0.443884 0.809192 F\n0.090612 0.230638 0.065692 F\n0.414307 0.869977 0.108321 F\n0.254894 0.441428 0.290242 F\n0.422347 0.593139 0.583084 F\n0.220710 0.084324 0.925894 F\n0.547341 0.752602 0.811023 F\n0.428435 0.583705 0.071588 F\n0.222631 0.076686 0.426427 F\n0.540017 0.738869 0.310835 F\n0.451180 0.241718 0.702014 F\n0.763160 0.910343 0.551953 F\n0.575612 0.422723 0.922526 F\n0.439459 0.256367 0.206024 F\n0.761188 0.907093 0.049696 F\n0.598082 0.434946 0.418487 F\n0.744211 0.543680 0.689085 F\n0.578813 0.111598 0.879147 F\n0.914636 0.763077 0.944600 F\n0.756178 0.558997 0.191461 F\n0.580084 0.117073 0.397070 F\n0.918400 0.761180 0.439306 F\n0.769074 0.261630 0.664334 F\n0.743314 0.250138 0.169994 F\n0.872383 0.395656 0.892543 F\n0.881886 0.431751 0.383895 F\n0.932462 0.085491 0.845244 F\n0.947145 0.076078 0.342810 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.6644582181091203,
"density_atomic": 0.08076087289139443,
"volume": 668.6406184913095,
"volume_molar": 7.456755411866898,
"formula_full": "Li12 V6 F36",
"formula_reduced": "Li2VF6",
"formula_anonymous": "AB2C6",
"energy": -315.26476769,
"energy_per_atom": -5.838236438703704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.43276769,
"band_gap": 1.9708,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9996474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.142000Z",
"spacegroup": 1
},
{
"id": "mp-707762",
"created_at": "2022-09-04T14:42:27.872302Z",
"structure_string": "K4 Ca2 H16 N24 O8\n1.0\n5.576263 -9.441271 0.000000\n5.576263 9.441271 0.000000\n0.000000 0.000000 6.216542\nK Ca H N O\n4 2 16 24 8\ndirect\n0.168505 0.831495 0.000000 K\n0.331495 0.668505 0.500000 K\n0.668505 0.331495 0.500000 K\n0.831495 0.168505 0.000000 K\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.220848 0.391694 0.165966 H\n0.891694 0.720848 0.665966 H\n0.108306 0.279152 0.665966 H\n0.779152 0.608306 0.165966 H\n0.279152 0.108306 0.334034 H\n0.608306 0.779152 0.834034 H\n0.391694 0.220848 0.834034 H\n0.720848 0.891694 0.334034 H\n0.229071 0.512587 0.020316 H\n0.012587 0.729071 0.520316 H\n0.987413 0.270929 0.520316 H\n0.770929 0.487413 0.020316 H\n0.270929 0.987413 0.479684 H\n0.487413 0.770929 0.979684 H\n0.512587 0.229071 0.979684 H\n0.729071 0.012587 0.479684 H\n0.123670 0.555216 0.831680 N\n0.055216 0.623670 0.331680 N\n0.944784 0.376330 0.331680 N\n0.876330 0.444784 0.831680 N\n0.376330 0.944784 0.668320 N\n0.444784 0.876330 0.168320 N\n0.555216 0.123670 0.168320 N\n0.623670 0.055216 0.668320 N\n0.000000 0.500000 0.832989 N\n0.000000 0.500000 0.332989 N\n0.500000 0.000000 0.667011 N\n0.500000 0.000000 0.167011 N\n0.169127 0.093705 0.846680 N\n0.593705 0.669127 0.346680 N\n0.406295 0.330873 0.346680 N\n0.830873 0.906295 0.846680 N\n0.330873 0.406295 0.653320 N\n0.906295 0.830873 0.153320 N\n0.093705 0.169127 0.153320 N\n0.669127 0.593705 0.653320 N\n0.631080 0.631080 0.500000 N\n0.131080 0.131080 0.000000 N\n0.868920 0.868920 0.000000 N\n0.368920 0.368920 0.500000 N\n0.283641 0.489397 0.126164 O\n0.989397 0.783641 0.626164 O\n0.010603 0.216359 0.626164 O\n0.716359 0.510603 0.126164 O\n0.216359 0.010603 0.373836 O\n0.510603 0.716359 0.873836 O\n0.489397 0.283641 0.873836 O\n0.783641 0.989397 0.373836 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"K",
"Ca",
"H",
"N",
"O"
],
"chemical_system": "Ca-H-K-N-O",
"density": 1.8185031052572969,
"density_atomic": 0.08249757439922312,
"volume": 654.5646995471968,
"volume_molar": 7.299779180000606,
"formula_full": "K4 Ca2 H16 N24 O8",
"formula_reduced": "K2CaH8(N3O)4",
"formula_anonymous": "AB2C4D8E12",
"energy": -339.88631177,
"energy_per_atom": -6.294190958703704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.52631177,
"band_gap": 3.93,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001065,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.476000Z",
"spacegroup": 68
},
{
"id": "mp-29825",
"created_at": "2022-09-04T14:39:05.382463Z",
"structure_string": "K12 Si12 O30\n1.0\n5.710772 8.337630 0.000000\n-5.710772 8.337630 0.000000\n0.000000 4.463709 9.061214\nK Si O\n12 12 30\ndirect\n0.615235 0.099185 0.929918 K\n0.099185 0.615235 0.429918 K\n0.286227 0.834609 0.623912 K\n0.834609 0.286227 0.123912 K\n0.231052 0.202634 0.021207 K\n0.202634 0.231052 0.521207 K\n0.435129 0.961246 0.783306 K\n0.961246 0.435129 0.283306 K\n0.637935 0.683730 0.966439 K\n0.683730 0.637935 0.466439 K\n0.675997 0.144106 0.520560 K\n0.144106 0.675997 0.020560 K\n0.514000 0.486798 0.325960 Si\n0.845773 0.384894 0.736909 Si\n0.384894 0.845773 0.236909 Si\n0.993970 0.045261 0.874851 Si\n0.045261 0.993970 0.374851 Si\n0.874304 0.909824 0.221074 Si\n0.909824 0.874304 0.721074 Si\n0.026028 0.522072 0.824169 Si\n0.522072 0.026028 0.324169 Si\n0.396850 0.360736 0.167067 Si\n0.360736 0.396850 0.667067 Si\n0.486798 0.514000 0.825960 Si\n0.883556 0.474547 0.823748 O\n0.030280 0.481776 0.989792 O\n0.481776 0.030280 0.489792 O\n0.436080 0.176863 0.217180 O\n0.176863 0.436080 0.717180 O\n0.938414 0.923432 0.847093 O\n0.923432 0.938414 0.347093 O\n0.234116 0.439621 0.242749 O\n0.439621 0.234116 0.742749 O\n0.929762 0.415942 0.566901 O\n0.415942 0.929762 0.066901 O\n0.904718 0.738306 0.246360 O\n0.209479 0.872550 0.339163 O\n0.872550 0.209479 0.839163 O\n0.998755 0.965582 0.557748 O\n0.965582 0.998755 0.057748 O\n0.393653 0.432614 0.484613 O\n0.432614 0.393653 0.984613 O\n0.407285 0.521062 0.702600 O\n0.521062 0.407285 0.202600 O\n0.041365 0.159679 0.286207 O\n0.159679 0.041365 0.786207 O\n0.676928 0.444667 0.339169 O\n0.444667 0.676928 0.839169 O\n0.442080 0.664760 0.263280 O\n0.664760 0.442080 0.763280 O\n0.474547 0.883556 0.323748 O\n0.699470 0.007881 0.233357 O\n0.007881 0.699470 0.733357 O\n0.738306 0.904718 0.746360 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"K",
"Si",
"O"
],
"chemical_system": "K-O-Si",
"density": 2.475138997234225,
"density_atomic": 0.06258063086141434,
"volume": 862.8867951105149,
"volume_molar": 9.623010629816298,
"formula_full": "K12 Si12 O30",
"formula_reduced": "K2Si2O5",
"formula_anonymous": "A2B2C5",
"energy": -383.75660736,
"energy_per_atom": -7.106603839999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.14660736,
"band_gap": 4.4044,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.255000Z",
"spacegroup": 9
},
{
"id": "mp-777129",
"created_at": "2022-09-04T14:46:55.763374Z",
"structure_string": "Ti18 O36\n1.0\n9.904338 0.000000 0.000000\n-4.947271 10.618909 0.000000\n-4.944812 -3.250864 10.137884\nTi O\n18 36\ndirect\n0.751676 0.084034 0.916880 Ti\n0.567930 0.086205 0.588515 Ti\n0.673905 0.502557 0.835850 Ti\n0.158137 0.008153 0.319883 Ti\n0.075250 0.243884 0.415584 Ti\n0.257983 0.575708 0.417104 Ti\n0.262193 0.243420 0.749509 Ti\n0.574884 0.748993 0.918893 Ti\n0.164279 0.671355 0.649780 Ti\n0.165248 0.336994 0.982464 Ti\n0.665622 0.166636 0.169691 Ti\n0.756372 0.417392 0.584775 Ti\n0.747069 0.751106 0.252193 Ti\n0.073671 0.908784 0.750195 Ti\n0.571949 0.415291 0.255041 Ti\n0.663425 0.839152 0.501256 Ti\n0.251697 0.906406 0.084512 Ti\n0.075491 0.570825 0.083209 Ti\n0.600857 0.073261 0.752088 O\n0.349018 0.049430 0.475853 O\n0.487849 0.343897 0.796073 O\n0.628425 0.636429 0.856212 O\n0.116860 0.145862 0.320767 O\n0.216936 0.418937 0.449690 O\n0.211077 0.082890 0.776531 O\n0.711260 0.918786 0.929111 O\n0.122602 0.539915 0.240939 O\n0.129401 0.215453 0.574559 O\n0.211887 0.328901 0.848014 O\n0.203585 0.660790 0.511922 O\n0.722617 0.159289 0.040716 O\n0.352064 0.700397 0.802526 O\n0.848160 0.195790 0.324813 O\n0.849217 0.523049 0.991135 O\n0.974138 0.516560 0.612914 O\n0.969683 0.185923 0.945274 O\n0.622467 0.301817 0.188953 O\n0.127676 0.475273 0.996089 O\n0.120792 0.806554 0.664955 O\n0.970379 0.857856 0.295469 O\n0.715977 0.253709 0.602018 O\n0.707538 0.586615 0.267684 O\n0.120436 0.881628 0.910053 O\n0.607539 0.739457 0.083096 O\n0.603895 0.403231 0.418630 O\n0.736639 0.500898 0.709900 O\n0.349430 0.367447 0.138941 O\n0.707287 0.829872 0.365458 O\n0.850223 0.868818 0.653705 O\n0.478497 0.011101 0.136400 O\n0.483993 0.679311 0.467942 O\n0.606997 0.966883 0.518532 O\n0.207005 0.746118 0.110633 O\n0.196047 0.985427 0.183254 O\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 2.238874651374489,
"density_atomic": 0.05064552649281348,
"volume": 1066.2343495957637,
"volume_molar": 11.890765437801367,
"formula_full": "Ti18 O36",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -506.77371765,
"energy_per_atom": -9.384698475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.04171765,
"band_gap": 3.3083,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.341000Z",
"spacegroup": 1
},
{
"id": "mp-555919",
"created_at": "2022-09-04T14:47:03.007503Z",
"structure_string": "K6 H18 C12 S12 O6\n1.0\n6.647027 0.000000 0.000000\n1.084247 10.660113 0.000000\n1.936710 4.232005 13.179498\nK H C S O\n6 18 12 12 6\ndirect\n0.836637 0.433596 0.402610 K\n0.237029 0.449196 0.129541 K\n0.762971 0.550804 0.870459 K\n0.424227 0.859974 0.676138 K\n0.163363 0.566404 0.597390 K\n0.575773 0.140026 0.323862 K\n0.159346 0.167440 0.684427 H\n0.760285 0.055142 0.101783 H\n0.508799 0.229188 0.776044 H\n0.093517 0.795296 0.354108 H\n0.019908 0.988466 0.096941 H\n0.980092 0.011534 0.903059 H\n0.035028 0.839162 0.962922 H\n0.239715 0.944858 0.898217 H\n0.916044 0.899832 0.407758 H\n0.707816 0.214122 0.855520 H\n0.906483 0.204704 0.645892 H\n0.538213 0.847191 0.089198 H\n0.964972 0.160838 0.037078 H\n0.083956 0.100168 0.592242 H\n0.840654 0.832560 0.315573 H\n0.292184 0.785878 0.144480 H\n0.461787 0.152809 0.910802 H\n0.491201 0.770812 0.223956 H\n0.919241 0.074685 0.101157 C\n0.932772 0.815221 0.378309 C\n0.678766 0.687316 0.504787 C\n0.080759 0.925315 0.898843 C\n0.067228 0.184779 0.621691 C\n0.321234 0.312684 0.495213 C\n0.543613 0.229270 0.850554 C\n0.895571 0.868976 0.780800 C\n0.296303 0.412129 0.854383 C\n0.104429 0.131024 0.219200 C\n0.456387 0.770730 0.149446 C\n0.703697 0.587871 0.145617 C\n0.349421 0.450676 0.394241 S\n0.079015 0.166544 0.330760 S\n0.881002 0.665609 0.176932 S\n0.738721 0.437727 0.125797 S\n0.505753 0.197400 0.540878 S\n0.679713 0.868132 0.859922 S\n0.920985 0.833456 0.669240 S\n0.650579 0.549324 0.605759 S\n0.494247 0.802600 0.459122 S\n0.118998 0.334391 0.823068 S\n0.261279 0.562273 0.874203 S\n0.320287 0.131868 0.140078 S\n0.925377 0.100071 0.196464 O\n0.875828 0.697044 0.459128 O\n0.510697 0.642822 0.134998 O\n0.489303 0.357178 0.865002 O\n0.124172 0.302956 0.540872 O\n0.074623 0.899929 0.803536 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"K",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-K-O-S",
"density": 1.5605445067520543,
"density_atomic": 0.05782366836348104,
"volume": 933.8736460052073,
"volume_molar": 10.414663978329203,
"formula_full": "K6 H18 C12 S12 O6",
"formula_reduced": "KH3C2S2O",
"formula_anonymous": "ABC2D2E3",
"energy": -291.13189432,
"energy_per_atom": -5.391331376296296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.97389432,
"band_gap": 2.4166,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012928,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.411000Z",
"spacegroup": 2
},
{
"id": "mp-1213069",
"created_at": "2022-09-04T14:46:58.230036Z",
"structure_string": "Fe6 Pb10 F38\n1.0\n-7.317765 7.317765 3.954724\n7.317765 -7.317765 3.954724\n7.317765 7.317765 -3.954724\nFe Pb F\n6 10 38\ndirect\n0.286452 0.108740 0.500000 Fe\n0.608740 0.786452 0.500000 Fe\n0.108740 0.608740 0.822287 Fe\n0.786452 0.286452 0.177713 Fe\n0.748797 0.748797 0.000000 Fe\n0.248797 0.248797 0.000000 Fe\n0.664900 0.963043 0.842638 Pb\n0.120406 0.822262 0.157362 Pb\n0.963043 0.120406 0.298143 Pb\n0.164900 0.322262 0.701857 Pb\n0.822262 0.664900 0.701857 Pb\n0.620406 0.463043 0.298143 Pb\n0.463043 0.164900 0.842638 Pb\n0.322262 0.620406 0.157362 Pb\n0.289652 0.789652 0.500000 Pb\n0.789652 0.289652 0.500000 Pb\n0.463768 0.108651 0.500000 F\n0.608651 0.963768 0.500000 F\n0.108651 0.608651 0.644882 F\n0.963768 0.463768 0.355118 F\n0.718965 0.090956 0.243344 F\n0.847612 0.475621 0.756656 F\n0.090956 0.847612 0.371991 F\n0.218965 0.975621 0.628009 F\n0.475621 0.718965 0.628009 F\n0.347612 0.590956 0.371991 F\n0.590956 0.218965 0.243344 F\n0.975621 0.347612 0.756656 F\n0.629716 0.628854 0.500000 F\n0.128854 0.129716 0.500000 F\n0.628854 0.128854 0.999138 F\n0.129716 0.629716 0.000862 F\n0.786543 0.516727 0.500000 F\n0.016727 0.286543 0.500000 F\n0.516727 0.016727 0.730184 F\n0.286543 0.786543 0.269816 F\n0.002955 0.002955 0.000000 F\n0.502955 0.502955 0.000000 F\n0.703105 0.879884 0.061116 F\n0.818768 0.641989 0.938884 F\n0.879884 0.818768 0.176779 F\n0.203105 0.141989 0.823221 F\n0.641989 0.703105 0.823221 F\n0.318768 0.379884 0.176779 F\n0.379884 0.203105 0.061116 F\n0.141989 0.318768 0.938884 F\n0.352720 0.705743 0.856996 F\n0.848746 0.495724 0.143004 F\n0.705743 0.848746 0.353022 F\n0.852720 0.995724 0.646978 F\n0.495724 0.352720 0.646978 F\n0.348746 0.205743 0.353022 F\n0.205743 0.852720 0.856996 F\n0.995724 0.348746 0.143004 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"Pb",
"F"
],
"chemical_system": "F-Fe-Pb",
"density": 6.1337047399751485,
"density_atomic": 0.06374713512158764,
"volume": 847.0968914446663,
"volume_molar": 9.446919847478185,
"formula_full": "Fe6 Pb10 F38",
"formula_reduced": "Fe3Pb5F19",
"formula_anonymous": "A3B5C19",
"energy": -304.91485918,
"energy_per_atom": -5.6465714662962965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.82285918,
"band_gap": 2.9969,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0019272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.621000Z",
"spacegroup": 108
},
{
"id": "mp-1196709",
"created_at": "2022-09-04T14:47:04.522298Z",
"structure_string": "Mn4 Nb2 C16 N16 O16\n1.0\n-5.757773 5.757773 6.646785\n5.757773 -5.757773 6.646785\n5.757773 5.757773 -6.646785\nMn Nb C N O\n4 2 16 16 16\ndirect\n0.191422 0.687931 0.879353 Mn\n0.808578 0.312069 0.120647 Mn\n0.687931 0.808578 0.496509 Mn\n0.312069 0.191422 0.503491 Mn\n0.253784 0.253784 0.000000 Nb\n0.746216 0.746216 0.000000 Nb\n0.243463 0.021365 0.940292 C\n0.081074 0.303171 0.059708 C\n0.021365 0.081074 0.777903 C\n0.303171 0.243463 0.222097 C\n0.756537 0.978635 0.059708 C\n0.918926 0.696829 0.940292 C\n0.978635 0.918926 0.222097 C\n0.696829 0.756537 0.777903 C\n0.184559 0.393578 0.894761 C\n0.498817 0.289798 0.105239 C\n0.393578 0.498817 0.209019 C\n0.289798 0.184559 0.790981 C\n0.815441 0.606422 0.105239 C\n0.501183 0.710202 0.894761 C\n0.606422 0.501183 0.790981 C\n0.710202 0.815441 0.209019 C\n0.229757 0.899034 0.913991 N\n0.985043 0.315765 0.086009 N\n0.899034 0.985043 0.669278 N\n0.315765 0.229757 0.330722 N\n0.770243 0.100966 0.086009 N\n0.014957 0.684235 0.913991 N\n0.100966 0.014957 0.330722 N\n0.684235 0.770243 0.669278 N\n0.165177 0.483715 0.860481 N\n0.623234 0.304695 0.139519 N\n0.483715 0.623234 0.318538 N\n0.304695 0.165177 0.681462 N\n0.834823 0.516285 0.139519 N\n0.376766 0.695305 0.860481 N\n0.516285 0.376766 0.681462 N\n0.695305 0.834823 0.318538 N\n0.072797 0.607170 0.679967 O\n0.927203 0.392830 0.320033 O\n0.607170 0.927203 0.534373 O\n0.392830 0.072797 0.465627 O\n0.309502 0.772878 0.082380 O\n0.690498 0.227122 0.917620 O\n0.772878 0.690498 0.463377 O\n0.227122 0.309502 0.536623 O\n0.673071 0.186529 0.375524 O\n0.811005 0.297547 0.624476 O\n0.186529 0.811005 0.513458 O\n0.297547 0.673071 0.486542 O\n0.326929 0.813471 0.624476 O\n0.188995 0.702453 0.375524 O\n0.813471 0.188995 0.486542 O\n0.702453 0.326929 0.513458 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Mn",
"Nb",
"C",
"N",
"O"
],
"chemical_system": "C-Mn-N-Nb-O",
"density": 2.030580315378461,
"density_atomic": 0.06126508772565325,
"volume": 881.4155337835064,
"volume_molar": 9.829645208323724,
"formula_full": "Mn4 Nb2 C16 N16 O16",
"formula_reduced": "Mn2NbC8(NO)8",
"formula_anonymous": "AB2C8D8E8",
"energy": -394.74855685,
"energy_per_atom": -7.3101584601851854,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.30055685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.826000Z",
"spacegroup": 87
},
{
"id": "mp-1196790",
"created_at": "2022-09-04T14:46:57.669345Z",
"structure_string": "U4 Co2 P4 O44\n1.0\n18.256119 0.000000 0.000000\n0.000000 6.977421 0.000000\n0.000000 6.855513 7.014775\nU Co P O\n4 2 4 44\ndirect\n0.697029 0.433343 0.048198 U\n0.802971 0.433343 0.548198 U\n0.302971 0.566657 0.951802 U\n0.197029 0.566657 0.451802 U\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.748231 0.930553 0.549527 P\n0.751769 0.930553 0.049527 P\n0.251769 0.069447 0.450473 P\n0.248231 0.069447 0.950473 P\n0.701553 0.727112 0.076665 O\n0.798447 0.727112 0.576665 O\n0.298447 0.272888 0.923335 O\n0.201553 0.272888 0.423335 O\n0.702510 0.137471 0.020197 O\n0.797490 0.137471 0.520197 O\n0.297490 0.862529 0.979803 O\n0.202510 0.862529 0.479803 O\n0.698493 0.075878 0.372952 O\n0.801507 0.075878 0.872952 O\n0.301507 0.924122 0.627048 O\n0.198493 0.924122 0.127048 O\n0.699624 0.781483 0.728069 O\n0.800376 0.781483 0.228069 O\n0.300376 0.218517 0.271931 O\n0.199624 0.218517 0.771931 O\n0.796096 0.433244 0.049295 O\n0.703904 0.433244 0.549295 O\n0.203904 0.566756 0.950705 O\n0.296096 0.566756 0.450705 O\n0.597814 0.430754 0.050207 O\n0.902186 0.430754 0.550207 O\n0.402186 0.569246 0.949793 O\n0.097814 0.569246 0.449793 O\n0.507604 0.895013 0.878398 O\n0.992396 0.895013 0.378398 O\n0.492396 0.104987 0.121602 O\n0.007604 0.104987 0.621602 O\n0.053351 0.245907 0.293009 O\n0.446649 0.245907 0.793009 O\n0.946649 0.754093 0.706991 O\n0.553351 0.754093 0.206991 O\n0.068679 0.781089 0.672595 O\n0.431321 0.781089 0.172595 O\n0.931321 0.218911 0.327405 O\n0.568679 0.218911 0.827405 O\n0.570463 0.817914 0.483080 O\n0.929537 0.817914 0.983080 O\n0.429537 0.182086 0.516920 O\n0.070463 0.182086 0.016920 O\n0.549459 0.037307 0.542356 O\n0.950541 0.037307 0.042356 O\n0.450541 0.962693 0.457644 O\n0.049459 0.962693 0.957644 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"U",
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P-U",
"density": 3.52690697792262,
"density_atomic": 0.06043334431888706,
"volume": 893.5464454037095,
"volume_molar": 9.964930499664433,
"formula_full": "U4 Co2 P4 O44",
"formula_reduced": "U2Co(PO11)2",
"formula_anonymous": "AB2C2D22",
"energy": -372.10215517,
"energy_per_atom": -6.890780651296296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.59815517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.754000Z",
"spacegroup": 14
},
{
"id": "mp-555250",
"created_at": "2022-09-04T14:46:53.355768Z",
"structure_string": "Ag2 H18 C14 S4 O8 F8\n1.0\n6.896070 0.000000 0.000000\n0.921420 8.463895 0.000000\n1.100445 0.379111 11.088309\nAg H C S O F\n2 18 14 4 8 8\ndirect\n0.174701 0.981684 0.072274 Ag\n0.825299 0.018316 0.927726 Ag\n0.716215 0.693697 0.249784 H\n0.643003 0.629760 0.911443 H\n0.113281 0.385979 0.042473 H\n0.979498 0.359077 0.620945 H\n0.908537 0.777361 0.687537 H\n0.308091 0.467733 0.947681 H\n0.691909 0.532267 0.052319 H\n0.252989 0.709054 0.331252 H\n0.261402 0.098741 0.756419 H\n0.738598 0.901259 0.243581 H\n0.356997 0.370240 0.088557 H\n0.091463 0.222639 0.312463 H\n0.747011 0.290946 0.668748 H\n0.047676 0.849855 0.372289 H\n0.283785 0.306303 0.750216 H\n0.886719 0.614021 0.957527 H\n0.952324 0.150145 0.627711 H\n0.020502 0.640923 0.379055 H\n0.462975 0.788292 0.594815 C\n0.269524 0.371740 0.011539 C\n0.905845 0.263889 0.669386 C\n0.780362 0.240410 0.212642 C\n0.635438 0.842978 0.657450 C\n0.662875 0.324052 0.324013 C\n0.730476 0.628260 0.988461 C\n0.777676 0.790838 0.195743 C\n0.537025 0.211708 0.405185 C\n0.094155 0.736111 0.330614 C\n0.337125 0.675948 0.675987 C\n0.364562 0.157022 0.342550 C\n0.222324 0.209162 0.804257 C\n0.219638 0.759590 0.787358 C\n0.660478 0.816638 0.057806 S\n0.957506 0.255879 0.825763 S\n0.042494 0.744121 0.174237 S\n0.339522 0.183362 0.942194 S\n0.687882 0.233832 0.122989 O\n0.956330 0.184396 0.226493 O\n0.608548 0.961078 0.718482 O\n0.312118 0.766168 0.877011 O\n0.391452 0.038922 0.281518 O\n0.043670 0.815604 0.773507 O\n0.796771 0.747553 0.637096 O\n0.203229 0.252447 0.362904 O\n0.530553 0.714530 0.489551 F\n0.461976 0.549458 0.714532 F\n0.538024 0.450542 0.285468 F\n0.662186 0.080942 0.434504 F\n0.786769 0.385087 0.395267 F\n0.469447 0.285470 0.510449 F\n0.213231 0.614913 0.604733 F\n0.337814 0.919058 0.565496 F\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O-S",
"density": 2.078942306379149,
"density_atomic": 0.08343658329794422,
"volume": 647.1981218019326,
"volume_molar": 7.217626276109006,
"formula_full": "Ag2 H18 C14 S4 O8 F8",
"formula_reduced": "AgH9C7S2(OF)4",
"formula_anonymous": "AB2C4D4E7F9",
"energy": -313.0973536,
"energy_per_atom": -5.798099140740741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.8933536,
"band_gap": 3.0807,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013175,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.297000Z",
"spacegroup": 2
},
{
"id": "mp-1209551",
"created_at": "2022-09-04T14:47:00.913819Z",
"structure_string": "Rb8 Ge46\n1.0\n11.164675 0.000000 0.000000\n0.000000 11.164675 0.000000\n0.000000 0.000000 11.164675\nRb Ge\n8 46\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.250000 0.000000 0.500000 Rb\n0.750000 0.000000 0.500000 Rb\n0.500000 0.250000 0.000000 Rb\n0.500000 0.750000 0.000000 Rb\n0.000000 0.500000 0.250000 Rb\n0.000000 0.500000 0.750000 Rb\n0.000000 0.119628 0.305839 Ge\n0.000000 0.880372 0.694161 Ge\n0.000000 0.880372 0.305839 Ge\n0.000000 0.119628 0.694161 Ge\n0.305839 0.000000 0.119628 Ge\n0.619628 0.500000 0.194161 Ge\n0.694161 0.000000 0.880372 Ge\n0.380372 0.500000 0.805839 Ge\n0.305839 0.000000 0.880372 Ge\n0.380372 0.500000 0.194161 Ge\n0.694161 0.000000 0.119628 Ge\n0.619628 0.500000 0.805839 Ge\n0.119628 0.305839 0.000000 Ge\n0.500000 0.805839 0.380372 Ge\n0.880372 0.694161 0.000000 Ge\n0.500000 0.194161 0.619628 Ge\n0.119628 0.694161 0.000000 Ge\n0.500000 0.194161 0.380372 Ge\n0.880372 0.305839 0.000000 Ge\n0.500000 0.805839 0.619628 Ge\n0.194161 0.619628 0.500000 Ge\n0.805839 0.380372 0.500000 Ge\n0.194161 0.380372 0.500000 Ge\n0.805839 0.619628 0.500000 Ge\n0.250000 0.500000 0.000000 Ge\n0.750000 0.500000 0.000000 Ge\n0.000000 0.250000 0.500000 Ge\n0.000000 0.750000 0.500000 Ge\n0.500000 0.000000 0.250000 Ge\n0.500000 0.000000 0.750000 Ge\n0.184506 0.184506 0.184506 Ge\n0.815494 0.815494 0.815494 Ge\n0.815494 0.815494 0.184506 Ge\n0.815494 0.184506 0.815494 Ge\n0.684506 0.684506 0.315494 Ge\n0.184506 0.184506 0.815494 Ge\n0.184506 0.815494 0.184506 Ge\n0.315494 0.315494 0.684506 Ge\n0.184506 0.815494 0.815494 Ge\n0.315494 0.315494 0.315494 Ge\n0.815494 0.184506 0.184506 Ge\n0.684506 0.684506 0.684506 Ge\n0.684506 0.315494 0.684506 Ge\n0.315494 0.684506 0.315494 Ge\n0.315494 0.684506 0.684506 Ge\n0.684506 0.315494 0.315494 Ge\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Rb",
"Ge"
],
"chemical_system": "Ge-Rb",
"density": 4.80282105960749,
"density_atomic": 0.038802124388359935,
"volume": 1391.6763798685004,
"volume_molar": 15.520131577658036,
"formula_full": "Rb8 Ge46",
"formula_reduced": "Rb4Ge23",
"formula_anonymous": "A4B23",
"energy": -220.29864767,
"energy_per_atom": -4.079604586481482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.29864767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2040708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.905000Z",
"spacegroup": 223
}
]
}