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=10246",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10244",
"results": [
{
"id": "mp-1224572",
"created_at": "2022-09-04T14:45:22.691657Z",
"structure_string": "K4 Fe2 H16 S4 O24\n1.0\n4.871115 5.987267 0.000000\n-4.871115 5.987267 0.000000\n0.000000 0.880467 10.003149\nK Fe H S O\n4 2 16 4 24\ndirect\n0.905493 0.433942 0.751735 K\n0.427296 0.908630 0.751906 K\n0.091370 0.572704 0.248094 K\n0.566058 0.094507 0.248265 K\n0.999879 0.000121 0.000000 Fe\n0.499221 0.500779 0.500000 Fe\n0.778134 0.336073 0.038714 H\n0.336036 0.778019 0.038878 H\n0.221981 0.663964 0.961122 H\n0.663927 0.221866 0.961286 H\n0.945942 0.950433 0.278939 H\n0.049567 0.054058 0.721061 H\n0.717363 0.444665 0.269436 H\n0.444482 0.718947 0.269543 H\n0.281053 0.555518 0.730457 H\n0.555335 0.282637 0.730564 H\n0.077918 0.083715 0.263755 H\n0.916285 0.922082 0.736245 H\n0.817232 0.334684 0.389776 H\n0.334016 0.817552 0.390552 H\n0.182448 0.665984 0.609448 H\n0.665316 0.182768 0.610224 H\n0.703798 0.704174 0.045980 S\n0.295826 0.296202 0.954020 S\n0.205448 0.210930 0.473820 S\n0.789070 0.794552 0.526180 S\n0.780567 0.219433 0.000000 O\n0.219511 0.780489 0.000000 O\n0.665588 0.668953 0.562104 O\n0.331047 0.334412 0.437896 O\n0.777240 0.525639 0.112611 O\n0.525457 0.777560 0.112767 O\n0.222440 0.474543 0.887233 O\n0.474361 0.222760 0.887389 O\n0.174882 0.174844 0.929975 O\n0.825156 0.825118 0.070025 O\n0.686458 0.687247 0.902777 O\n0.312753 0.313542 0.097223 O\n0.697194 0.376923 0.355170 O\n0.376280 0.698369 0.354995 O\n0.301631 0.623720 0.645005 O\n0.623077 0.302806 0.644830 O\n0.017162 0.012107 0.212825 O\n0.987893 0.982838 0.787175 O\n0.173261 0.192273 0.621429 O\n0.807727 0.826739 0.378571 O\n0.037291 0.285074 0.407194 O\n0.285382 0.036178 0.419710 O\n0.963822 0.714618 0.580290 O\n0.714926 0.962709 0.592806 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"K",
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Fe-H-K-O-S",
"density": 2.2666635275319806,
"density_atomic": 0.08569318057277933,
"volume": 583.4770009211519,
"volume_molar": 7.027561259539653,
"formula_full": "K4 Fe2 H16 S4 O24",
"formula_reduced": "K2FeH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
"energy": -296.10345321,
"energy_per_atom": -5.9220690642,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.10345321,
"band_gap": 3.2391,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9995154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.930000Z",
"spacegroup": 5
},
{
"id": "mp-568659",
"created_at": "2022-09-04T14:44:51.685126Z",
"structure_string": "Cu2 H16 C4 N24 Cl4\n1.0\n6.810531 0.000000 0.000000\n0.000000 6.709568 0.000000\n0.000000 1.207537 12.262637\nCu H C N Cl\n2 16 4 24 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.667030 0.400905 0.580735 H\n0.631245 0.284717 0.041601 H\n0.832970 0.400905 0.080735 H\n0.131245 0.715283 0.458399 H\n0.857061 0.795092 0.792791 H\n0.167127 0.112963 0.344148 H\n0.332873 0.112963 0.844148 H\n0.832873 0.887037 0.655852 H\n0.667127 0.887037 0.155852 H\n0.167030 0.599095 0.919265 H\n0.357061 0.204908 0.707209 H\n0.368755 0.715283 0.958399 H\n0.868755 0.284717 0.541601 H\n0.142939 0.204908 0.207209 H\n0.332970 0.599095 0.419265 H\n0.642939 0.795092 0.292791 H\n0.868962 0.096375 0.764927 C\n0.368962 0.903625 0.735073 C\n0.631038 0.096375 0.264927 C\n0.131038 0.903625 0.235073 C\n0.580914 0.156271 0.362524 N\n0.251758 0.725824 0.905301 N\n0.400245 0.640664 0.644856 N\n0.748242 0.274176 0.094699 N\n0.248242 0.725824 0.405301 N\n0.654046 0.427878 0.258452 N\n0.627528 0.911367 0.233818 N\n0.154046 0.572122 0.241548 N\n0.872472 0.911367 0.733818 N\n0.127528 0.088633 0.266182 N\n0.751758 0.274176 0.594699 N\n0.345954 0.572122 0.741548 N\n0.823694 0.265750 0.700414 N\n0.900245 0.359336 0.855144 N\n0.176306 0.734250 0.299586 N\n0.845954 0.427878 0.758452 N\n0.372472 0.088633 0.766182 N\n0.419086 0.843729 0.637476 N\n0.323694 0.734250 0.799586 N\n0.599755 0.359336 0.355144 N\n0.676306 0.265750 0.200414 N\n0.919086 0.156271 0.862524 N\n0.080914 0.843729 0.137476 N\n0.099755 0.640664 0.144856 N\n0.769737 0.787196 0.486632 Cl\n0.230263 0.212804 0.513368 Cl\n0.269737 0.212804 0.013368 Cl\n0.730263 0.787196 0.986632 Cl\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N",
"density": 1.9832072639163976,
"density_atomic": 0.08922993961943089,
"volume": 560.3500373669635,
"volume_molar": 6.749013599790229,
"formula_full": "Cu2 H16 C4 N24 Cl4",
"formula_reduced": "CuH8C2(N6Cl)2",
"formula_anonymous": "AB2C2D8E12",
"energy": -317.5117902,
"energy_per_atom": -6.350235804,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.3917902,
"band_gap": 0.6377999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.999536,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.467000Z",
"spacegroup": 14
},
{
"id": "mp-1020709",
"created_at": "2022-09-04T14:44:57.774171Z",
"structure_string": "Sr10 Ga12 O28\n1.0\n8.284939 0.000000 0.000000\n0.000000 8.280944 0.000000\n0.000000 0.443543 10.995439\nSr Ga O\n10 12 28\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.747012 0.591612 0.502475 Sr\n0.247012 0.408388 0.997525 Sr\n0.252988 0.408388 0.497525 Sr\n0.752988 0.591612 0.002475 Sr\n0.407991 0.839238 0.470218 Sr\n0.907991 0.160762 0.029782 Sr\n0.592009 0.160762 0.529782 Sr\n0.092009 0.839238 0.970218 Sr\n0.913778 0.269185 0.746318 Ga\n0.413778 0.730815 0.753682 Ga\n0.086222 0.730815 0.253682 Ga\n0.586222 0.269185 0.246318 Ga\n0.558810 0.386012 0.787171 Ga\n0.058810 0.613988 0.712829 Ga\n0.441190 0.613988 0.212829 Ga\n0.941190 0.386012 0.287171 Ga\n0.271442 0.104559 0.760608 Ga\n0.771442 0.895441 0.739392 Ga\n0.728558 0.895441 0.239392 Ga\n0.228558 0.104559 0.260608 Ga\n0.761836 0.337843 0.860961 O\n0.261836 0.662157 0.639039 O\n0.238164 0.662157 0.139039 O\n0.738164 0.337843 0.360961 O\n0.077390 0.164869 0.838658 O\n0.577390 0.835131 0.661342 O\n0.922610 0.835131 0.161342 O\n0.422610 0.164869 0.338658 O\n0.417870 0.227902 0.849959 O\n0.917870 0.772098 0.650041 O\n0.582130 0.772098 0.150041 O\n0.082130 0.227902 0.349959 O\n0.989891 0.425116 0.634585 O\n0.489891 0.574884 0.865415 O\n0.010109 0.574884 0.365415 O\n0.510109 0.425116 0.134585 O\n0.818918 0.101196 0.661314 O\n0.318918 0.898804 0.838686 O\n0.181082 0.898804 0.338686 O\n0.681082 0.101196 0.161314 O\n0.279297 0.105339 0.594503 O\n0.779297 0.894661 0.905497 O\n0.720703 0.894661 0.405497 O\n0.220703 0.105339 0.094503 O\n0.558524 0.411648 0.622045 O\n0.058524 0.588352 0.877955 O\n0.441476 0.588352 0.377955 O\n0.941476 0.411648 0.122045 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sr",
"density": 4.756569322256553,
"density_atomic": 0.06628088031655595,
"volume": 754.365357870945,
"volume_molar": 9.08578873913321,
"formula_full": "Sr10 Ga12 O28",
"formula_reduced": "Sr5(Ga3O7)2",
"formula_anonymous": "A5B6C14",
"energy": -328.04076507,
"energy_per_atom": -6.560815301400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.80476507,
"band_gap": 2.9142,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.944000Z",
"spacegroup": 14
},
{
"id": "mp-1194649",
"created_at": "2022-09-04T14:44:41.198457Z",
"structure_string": "Rb2 Na4 Mn6 P8 Cl2 O28\n1.0\n2.655519 10.721192 0.000000\n-2.655519 10.721192 0.000000\n0.000000 6.899048 12.225053\nRb Na Mn P Cl O\n2 4 6 8 2 28\ndirect\n0.500000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.254343 0.304777 0.153264 Na\n0.695223 0.745657 0.346736 Na\n0.745657 0.695223 0.846736 Na\n0.304777 0.254343 0.653264 Na\n0.670882 0.642556 0.155275 Mn\n0.357444 0.329118 0.344725 Mn\n0.329118 0.357444 0.844725 Mn\n0.642556 0.670882 0.655275 Mn\n0.947578 0.052422 0.250000 Mn\n0.052421 0.947578 0.750000 Mn\n0.173572 0.141373 0.007006 P\n0.858627 0.826428 0.492994 P\n0.826428 0.858627 0.992994 P\n0.141373 0.173572 0.507006 P\n0.876753 0.886405 0.170757 P\n0.113595 0.123247 0.329243 P\n0.123247 0.113595 0.829243 P\n0.886405 0.876753 0.670757 P\n0.458129 0.541871 0.250000 Cl\n0.541871 0.458129 0.750000 Cl\n0.954579 0.963796 0.145791 O\n0.036204 0.045421 0.354209 O\n0.045421 0.036204 0.854209 O\n0.963796 0.954579 0.645791 O\n0.061387 0.154291 0.951267 O\n0.845709 0.938613 0.548733 O\n0.938613 0.845709 0.048733 O\n0.154291 0.061387 0.451267 O\n0.896289 0.416032 0.290189 O\n0.583968 0.103711 0.209811 O\n0.103711 0.583968 0.709811 O\n0.416032 0.896289 0.790189 O\n0.988587 0.247945 0.115914 O\n0.752055 0.011413 0.384086 O\n0.011413 0.752055 0.884086 O\n0.247945 0.988587 0.615914 O\n0.458794 0.854836 0.022934 O\n0.145164 0.541206 0.477066 O\n0.541206 0.145164 0.977066 O\n0.854836 0.458794 0.522934 O\n0.048138 0.622568 0.243565 O\n0.377432 0.951862 0.256435 O\n0.951862 0.377432 0.756435 O\n0.622568 0.048138 0.743565 O\n0.859454 0.678276 0.072350 O\n0.321724 0.140546 0.427650 O\n0.140546 0.321724 0.927650 O\n0.678276 0.859454 0.572350 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Rb",
"Na",
"Mn",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Mn-Na-O-P-Rb",
"density": 3.2423503991789278,
"density_atomic": 0.07182849573226294,
"volume": 696.1025633388239,
"volume_molar": 8.384055239646425,
"formula_full": "Rb2 Na4 Mn6 P8 Cl2 O28",
"formula_reduced": "RbNa2Mn3P4ClO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -376.48926635,
"energy_per_atom": -7.529785327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.01726635,
"band_gap": 3.6209,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9998946,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.657000Z",
"spacegroup": 15
},
{
"id": "mp-694933",
"created_at": "2022-09-04T14:44:51.264367Z",
"structure_string": "Mg2 Ti6 Pb10 W2 O30\n1.0\n5.685071 0.000000 0.000000\n0.000000 5.685071 0.000000\n0.000000 0.000000 19.889403\nMg Ti Pb W O\n2 6 10 2 30\ndirect\n0.000000 0.500000 0.898585 Mg\n0.500000 0.000000 0.101415 Mg\n0.500000 0.000000 0.296064 Ti\n0.500000 0.000000 0.695518 Ti\n0.000000 0.500000 0.304482 Ti\n0.000000 0.500000 0.703936 Ti\n0.000000 0.500000 0.503681 Ti\n0.500000 0.000000 0.496319 Ti\n0.500000 0.500000 0.000000 Pb\n0.500000 0.500000 0.203193 Pb\n0.500000 0.500000 0.400658 Pb\n0.500000 0.500000 0.796807 Pb\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.203193 Pb\n0.000000 0.000000 0.400658 Pb\n0.000000 0.000000 0.796807 Pb\n0.500000 0.500000 0.599342 Pb\n0.000000 0.000000 0.599342 Pb\n0.000000 0.500000 0.099360 W\n0.500000 0.000000 0.900640 W\n0.758540 0.741460 0.099921 O\n0.500000 0.000000 0.997438 O\n0.500000 0.000000 0.204794 O\n0.748748 0.751252 0.699939 O\n0.500000 0.000000 0.401896 O\n0.500000 0.000000 0.600940 O\n0.741460 0.758540 0.900079 O\n0.500000 0.000000 0.800707 O\n0.758540 0.258540 0.099921 O\n0.751252 0.251252 0.300061 O\n0.750000 0.250000 0.500000 O\n0.748748 0.248748 0.699939 O\n0.741460 0.241460 0.900079 O\n0.241460 0.258540 0.099921 O\n0.000000 0.500000 0.002562 O\n0.000000 0.500000 0.199293 O\n0.251252 0.248748 0.699939 O\n0.258540 0.241460 0.900079 O\n0.000000 0.500000 0.399060 O\n0.000000 0.500000 0.795206 O\n0.751252 0.748748 0.300061 O\n0.000000 0.500000 0.598104 O\n0.750000 0.750000 0.500000 O\n0.241460 0.741460 0.099921 O\n0.248748 0.748748 0.300061 O\n0.250000 0.750000 0.500000 O\n0.251252 0.751252 0.699939 O\n0.258540 0.758540 0.900079 O\n0.248748 0.251252 0.300061 O\n0.250000 0.250000 0.500000 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Mg",
"Ti",
"Pb",
"W",
"O"
],
"chemical_system": "Mg-O-Pb-Ti-W",
"density": 8.409492649673915,
"density_atomic": 0.07778152808780361,
"volume": 642.8261468912972,
"volume_molar": 7.742379081575656,
"formula_full": "Mg2 Ti6 Pb10 W2 O30",
"formula_reduced": "MgTi3Pb5WO15",
"formula_anonymous": "ABC3D5E15",
"energy": -385.14787454,
"energy_per_atom": -7.702957490799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.66187454,
"band_gap": 1.6852999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.740000Z",
"spacegroup": 129
},
{
"id": "mp-1204724",
"created_at": "2022-09-04T14:44:29.391001Z",
"structure_string": "Th2 H16 C8 O24\n1.0\n0.000000 -8.098541 0.000000\n6.176617 -4.049270 -3.276362\n6.185375 -4.049270 7.608949\nTh H C O\n2 16 8 24\ndirect\n0.230534 0.250000 0.750000 Th\n0.769466 0.750000 0.250000 Th\n0.400518 0.557966 0.618486 H\n0.576970 0.942034 0.881514 H\n0.599482 0.442034 0.381514 H\n0.423030 0.057966 0.118486 H\n0.459468 0.471142 0.761744 H\n0.692354 0.028858 0.738256 H\n0.540532 0.528858 0.238256 H\n0.307646 0.971142 0.261744 H\n0.005812 0.830071 0.656649 H\n0.492532 0.669929 0.843351 H\n0.994188 0.169929 0.343351 H\n0.507468 0.330071 0.156649 H\n0.986773 0.047033 0.624569 H\n0.658376 0.452967 0.875431 H\n0.013227 0.952967 0.375431 H\n0.341624 0.547033 0.124569 H\n0.538395 0.078591 0.457141 C\n0.074128 0.421409 0.042859 C\n0.461605 0.921409 0.542859 C\n0.925872 0.578591 0.957141 C\n0.028297 0.582732 0.489008 C\n0.100037 0.917268 0.010992 C\n0.971703 0.417268 0.510992 C\n0.899963 0.082732 0.989008 C\n0.130346 0.559141 0.563851 O\n0.253338 0.940859 0.936149 O\n0.869654 0.440859 0.436149 O\n0.746662 0.059141 0.063851 O\n0.396271 0.456927 0.702035 O\n0.555234 0.043073 0.797965 O\n0.603729 0.543073 0.297965 O\n0.444766 0.956927 0.202035 O\n0.482017 0.218849 0.514695 O\n0.215560 0.281151 0.985305 O\n0.517983 0.781151 0.485305 O\n0.784440 0.718849 0.014695 O\n0.035162 0.268468 0.602935 O\n0.906565 0.231532 0.897065 O\n0.964838 0.731532 0.397065 O\n0.093435 0.768468 0.102935 O\n0.349718 0.944198 0.662889 O\n0.956805 0.555802 0.837111 O\n0.650282 0.055802 0.337111 O\n0.043195 0.444198 0.162889 O\n0.915726 0.964022 0.667767 O\n0.547515 0.535978 0.832233 O\n0.084274 0.035978 0.332233 O\n0.452485 0.464022 0.167767 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Th",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Th",
"density": 2.9272567902069584,
"density_atomic": 0.09178810333634273,
"volume": 544.7329030951108,
"volume_molar": 6.560916438084393,
"formula_full": "Th2 H16 C8 O24",
"formula_reduced": "ThH8(CO3)4",
"formula_anonymous": "AB4C8D12",
"energy": -348.38335675,
"energy_per_atom": -6.967667135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.89535675,
"band_gap": 3.2233,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.627000Z",
"spacegroup": 15
},
{
"id": "mp-771992",
"created_at": "2022-09-04T14:44:41.396650Z",
"structure_string": "Na4 Fe4 C8 S2 O32\n1.0\n0.000000 7.012411 7.024925\n6.941472 0.000000 7.024925\n6.941472 7.012411 0.000000\nNa Fe C S O\n4 4 8 2 32\ndirect\n0.960832 0.539168 0.960832 Na\n0.539167 0.960833 0.539167 Na\n0.710832 0.289167 0.710833 Na\n0.289167 0.710832 0.289168 Na\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.125000 0.125000 Fe\n0.336357 0.334144 0.987704 C\n0.334144 0.336357 0.341795 C\n0.341795 0.987704 0.334144 C\n0.987704 0.341795 0.336357 C\n0.262296 0.908205 0.913643 C\n0.908205 0.262296 0.915856 C\n0.915856 0.913643 0.908205 C\n0.913643 0.915856 0.262296 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.218701 0.475658 0.991236 O\n0.309299 0.218176 0.989962 O\n0.475658 0.218701 0.314405 O\n0.218176 0.309299 0.482562 O\n0.939911 0.768564 0.018997 O\n0.482562 0.989962 0.218176 O\n0.768564 0.939911 0.272528 O\n0.231003 0.977472 0.310089 O\n0.314405 0.991236 0.475658 O\n0.689158 0.934246 0.689477 O\n0.272528 0.018997 0.768564 O\n0.562881 0.560523 0.315754 O\n0.989962 0.482562 0.309299 O\n0.991236 0.314405 0.218701 O\n0.934246 0.689158 0.687119 O\n0.689477 0.687119 0.689158 O\n0.560523 0.562881 0.560842 O\n0.315754 0.560842 0.562881 O\n0.258764 0.935595 0.031299 O\n0.260038 0.767438 0.940701 O\n0.687119 0.689477 0.934246 O\n0.977472 0.231003 0.481436 O\n0.560842 0.315754 0.560523 O\n0.935595 0.258764 0.774342 O\n0.018997 0.272528 0.939911 O\n0.481436 0.310089 0.977472 O\n0.767438 0.260038 0.031824 O\n0.310089 0.481436 0.231003 O\n0.031824 0.940701 0.767438 O\n0.774342 0.031299 0.935595 O\n0.940701 0.031824 0.260038 O\n0.031299 0.774342 0.258764 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Fe",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-Na-O-S",
"density": 2.3977901837079156,
"density_atomic": 0.07311043673254673,
"volume": 683.8968857881462,
"volume_molar": 8.23704662308372,
"formula_full": "Na4 Fe4 C8 S2 O32",
"formula_reduced": "Na2Fe2C4SO16",
"formula_anonymous": "AB2C2D4E16",
"energy": -365.92511987,
"energy_per_atom": -7.3185023974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.91711987,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.3195662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.895000Z",
"spacegroup": 70
},
{
"id": "mp-772919",
"created_at": "2022-09-04T14:44:28.891046Z",
"structure_string": "Tm8 B12 O30\n1.0\n2.191056 5.812663 0.000000\n-2.191056 5.812663 0.000000\n0.000000 2.070096 18.663486\nTm B O\n8 12 30\ndirect\n0.655361 0.070252 0.302284 Tm\n0.668158 0.064606 0.099336 Tm\n0.070252 0.655361 0.802284 Tm\n0.064606 0.668158 0.599336 Tm\n0.935394 0.331842 0.400664 Tm\n0.929748 0.344639 0.197716 Tm\n0.331842 0.935394 0.900664 Tm\n0.344639 0.929748 0.697716 Tm\n0.197390 0.608682 0.412845 B\n0.204333 0.659244 0.194190 B\n0.641134 0.021105 0.474456 B\n0.608682 0.197390 0.912845 B\n0.659244 0.204333 0.694190 B\n0.021105 0.641134 0.974456 B\n0.978895 0.358866 0.025544 B\n0.340756 0.795667 0.305810 B\n0.391318 0.802610 0.087155 B\n0.358866 0.978895 0.525544 B\n0.795667 0.340756 0.805810 B\n0.802610 0.391318 0.587155 B\n0.159081 0.811765 0.121276 O\n0.544166 0.287542 0.429206 O\n0.534592 0.334527 0.196685 O\n0.995238 0.750651 0.480022 O\n0.811765 0.159081 0.621276 O\n0.287542 0.544166 0.929206 O\n0.074442 0.562304 0.361395 O\n0.334527 0.534592 0.696685 O\n0.750651 0.995238 0.980022 O\n0.949669 0.684737 0.203923 O\n0.089786 0.493687 0.049681 O\n0.506313 0.910214 0.450319 O\n0.562304 0.074442 0.861395 O\n0.684737 0.949669 0.703923 O\n0.315263 0.050331 0.296077 O\n0.437696 0.925558 0.138605 O\n0.493687 0.089786 0.549681 O\n0.910214 0.506313 0.950319 O\n0.050331 0.315263 0.796077 O\n0.249349 0.004762 0.019978 O\n0.665473 0.465408 0.303315 O\n0.925558 0.437696 0.638605 O\n0.712458 0.455834 0.070794 O\n0.188235 0.840919 0.378724 O\n0.131089 0.868911 0.250000 O\n0.004762 0.249349 0.519978 O\n0.465408 0.665473 0.803315 O\n0.455834 0.712458 0.570794 O\n0.840919 0.188235 0.878724 O\n0.868911 0.131089 0.750000 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Tm",
"B",
"O"
],
"chemical_system": "B-O-Tm",
"density": 6.850414821216842,
"density_atomic": 0.10517647737827575,
"volume": 475.39146819084783,
"volume_molar": 5.725748675096696,
"formula_full": "Tm8 B12 O30",
"formula_reduced": "Tm4(B2O5)3",
"formula_anonymous": "A4B6C15",
"energy": -433.65991537,
"energy_per_atom": -8.6731983074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.04991537,
"band_gap": 5.492000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0203498,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.260000Z",
"spacegroup": 15
},
{
"id": "mp-583589",
"created_at": "2022-09-04T14:43:14.622849Z",
"structure_string": "Sn2 H28 C8 Br8 N4\n1.0\n12.515592 0.000000 0.000000\n0.000000 6.731212 0.000000\n0.000000 1.012137 8.576535\nSn H C Br N\n2 28 8 8 4\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.405274 0.893672 0.874986 H\n0.803154 0.332450 0.974732 H\n0.696846 0.332450 0.474732 H\n0.762778 0.173620 0.832480 H\n0.211820 0.566045 0.224859 H\n0.262778 0.826380 0.667520 H\n0.028816 0.625623 0.144776 H\n0.971184 0.374377 0.855224 H\n0.196846 0.667550 0.025268 H\n0.288180 0.566045 0.724859 H\n0.917901 0.372440 0.587228 H\n0.303154 0.667550 0.525268 H\n0.094726 0.893672 0.374986 H\n0.788180 0.433955 0.775141 H\n0.417901 0.627560 0.912772 H\n0.737222 0.173620 0.332480 H\n0.966850 0.778698 0.359523 H\n0.905274 0.106328 0.625014 H\n0.237222 0.826380 0.167520 H\n0.582099 0.372440 0.087228 H\n0.466850 0.221302 0.140477 H\n0.528816 0.374377 0.355224 H\n0.533150 0.778698 0.859523 H\n0.033150 0.221302 0.640477 H\n0.594726 0.106328 0.125014 H\n0.711820 0.433955 0.275141 H\n0.471184 0.625623 0.644776 H\n0.082099 0.627560 0.412772 H\n0.187330 0.698758 0.146188 C\n0.947098 0.237427 0.658940 C\n0.052902 0.762573 0.341060 C\n0.312670 0.698758 0.646188 C\n0.447098 0.762573 0.841060 C\n0.687330 0.301242 0.353812 C\n0.812670 0.301242 0.853812 C\n0.552902 0.237427 0.158940 C\n0.815160 0.841679 0.083518 Br\n0.518910 0.250439 0.712960 Br\n0.481090 0.749561 0.287040 Br\n0.684840 0.841679 0.583518 Br\n0.315160 0.158321 0.416482 Br\n0.184840 0.158321 0.916482 Br\n0.981090 0.250439 0.212960 Br\n0.018910 0.749561 0.787040 Br\n0.426281 0.744173 0.674521 N\n0.073719 0.744173 0.174521 N\n0.926281 0.255827 0.825479 N\n0.573719 0.255827 0.325479 N\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Sn",
"density": 2.4291934316537476,
"density_atomic": 0.06920117588488604,
"volume": 722.5310749512901,
"volume_molar": 8.70236767366156,
"formula_full": "Sn2 H28 C8 Br8 N4",
"formula_reduced": "SnH14C4(Br2N)2",
"formula_anonymous": "AB2C4D4E14",
"energy": -244.76401968,
"energy_per_atom": -4.8952803936,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.04801968,
"band_gap": 2.2236,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007646,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.253000Z",
"spacegroup": 14
},
{
"id": "mp-36484",
"created_at": "2022-09-04T14:43:17.690236Z",
"structure_string": "V16 Ni4 O30\n1.0\n2.548719 4.896569 0.000000\n-2.548719 4.896569 0.000000\n0.000000 1.540954 20.969176\nV Ni O\n16 4 30\ndirect\n0.493449 0.991030 0.928350 V\n0.223049 0.699317 0.971779 V\n0.810445 0.313853 0.169481 V\n0.776951 0.300683 0.028221 V\n0.686147 0.189556 0.330519 V\n0.506551 0.008970 0.071650 V\n0.393119 0.885934 0.230738 V\n0.300683 0.776951 0.528221 V\n0.114066 0.606881 0.269262 V\n0.008970 0.506551 0.571650 V\n0.991030 0.493449 0.428350 V\n0.885934 0.393119 0.730738 V\n0.699317 0.223049 0.471779 V\n0.606881 0.114066 0.769262 V\n0.313853 0.810445 0.669481 V\n0.189555 0.686147 0.830519 V\n0.087886 0.599354 0.130418 Ni\n0.400646 0.912114 0.369582 Ni\n0.599354 0.087886 0.630418 Ni\n0.912114 0.400646 0.869582 Ni\n0.777536 0.966620 0.988483 O\n0.337962 0.458060 0.048157 O\n0.239846 0.431243 0.911538 O\n0.760154 0.568757 0.088462 O\n0.662038 0.541940 0.951843 O\n0.377458 0.570195 0.190442 O\n0.222464 0.033380 0.011517 O\n0.944096 0.055904 0.250000 O\n0.822723 0.040405 0.108395 O\n0.362345 0.170350 0.285312 O\n0.258567 0.129252 0.151822 O\n0.959595 0.177277 0.391605 O\n0.829650 0.637655 0.214688 O\n0.541940 0.662038 0.451843 O\n0.429805 0.622542 0.309558 O\n0.966620 0.777536 0.488483 O\n0.870748 0.741433 0.348178 O\n0.568757 0.760154 0.588462 O\n0.431243 0.239846 0.411538 O\n0.129252 0.258567 0.651822 O\n0.033380 0.222464 0.511517 O\n0.570195 0.377458 0.690442 O\n0.458060 0.337962 0.548157 O\n0.170350 0.362345 0.785312 O\n0.040405 0.822723 0.608395 O\n0.741433 0.870748 0.848178 O\n0.637655 0.829650 0.714688 O\n0.177277 0.959595 0.891605 O\n0.055904 0.944096 0.750000 O\n0.622542 0.429805 0.809558 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"V",
"Ni",
"O"
],
"chemical_system": "Ni-O-V",
"density": 4.853601570638725,
"density_atomic": 0.09553110661363089,
"volume": 523.3897289834779,
"volume_molar": 6.303853240553511,
"formula_full": "V16 Ni4 O30",
"formula_reduced": "V8Ni2O15",
"formula_anonymous": "A2B8C15",
"energy": -431.03222612,
"energy_per_atom": -8.620644522400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.05822612,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.812000Z",
"spacegroup": 15
},
{
"id": "mp-1208412",
"created_at": "2022-09-04T14:43:14.381098Z",
"structure_string": "Tm4 Se6 O40\n1.0\n0.000000 -6.849026 0.000000\n-6.252145 3.424513 1.258467\n-0.466775 0.000000 -19.184587\nTm Se O\n4 6 40\ndirect\n0.823766 0.679209 0.603775 Tm\n0.176234 0.320791 0.396225 Tm\n0.144558 0.320791 0.896225 Tm\n0.855442 0.679209 0.103775 Tm\n0.766952 0.588288 0.913528 Se\n0.233048 0.411712 0.086472 Se\n0.178664 0.411712 0.586472 Se\n0.821336 0.588288 0.413528 Se\n0.708254 0.000000 0.750000 Se\n0.291746 0.000000 0.250000 Se\n0.335583 0.599224 0.819412 O\n0.664417 0.400776 0.180588 O\n0.736359 0.400776 0.680588 O\n0.263641 0.599224 0.319412 O\n0.315276 0.678345 0.931957 O\n0.684724 0.321655 0.068043 O\n0.636930 0.321655 0.568043 O\n0.363070 0.678345 0.431957 O\n0.506549 0.398668 0.886334 O\n0.493451 0.601332 0.113666 O\n0.107881 0.601332 0.613666 O\n0.892119 0.398668 0.386334 O\n0.787095 0.721310 0.994875 O\n0.212905 0.278690 0.005125 O\n0.065785 0.278690 0.505125 O\n0.934215 0.721310 0.494875 O\n0.524588 0.919651 0.813276 O\n0.475412 0.080349 0.186724 O\n0.604938 0.080349 0.686724 O\n0.395062 0.919651 0.313276 O\n0.847700 0.753704 0.854719 O\n0.152300 0.246296 0.145281 O\n0.093996 0.246296 0.645281 O\n0.906004 0.753704 0.354719 O\n0.454405 0.537079 0.582131 O\n0.545595 0.462921 0.417869 O\n0.917326 0.462921 0.917869 O\n0.082674 0.537079 0.082131 O\n0.178427 0.011691 0.853471 O\n0.821573 0.988309 0.146529 O\n0.166736 0.988309 0.646529 O\n0.833264 0.011691 0.353471 O\n0.731938 0.938275 0.572547 O\n0.268062 0.061725 0.427453 O\n0.793663 0.061725 0.927453 O\n0.206337 0.938275 0.072547 O\n0.751493 0.802991 0.709668 O\n0.248507 0.197009 0.290332 O\n0.948503 0.197009 0.790332 O\n0.051497 0.802991 0.209668 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Tm",
"Se",
"O"
],
"chemical_system": "O-Se-Tm",
"density": 3.599499883891267,
"density_atomic": 0.06056726452994914,
"volume": 825.5284498654571,
"volume_molar": 9.942897052948773,
"formula_full": "Tm4 Se6 O40",
"formula_reduced": "Tm2Se3O20",
"formula_anonymous": "A2B3C20",
"energy": -275.49515577,
"energy_per_atom": -5.5099031154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.01515577,
"band_gap": 0.421,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9987439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.149000Z",
"spacegroup": 15
},
{
"id": "mp-1194619",
"created_at": "2022-09-04T14:43:21.553500Z",
"structure_string": "Rb8 Th2 Mo8 O32\n1.0\n0.000000 6.517185 0.000000\n0.015722 0.000000 11.574753\n12.482212 -3.258592 -5.553353\nRb Th Mo O\n8 2 8 32\ndirect\n0.028757 0.851051 0.548648 Rb\n0.480109 0.648949 0.451352 Rb\n0.971243 0.148949 0.451352 Rb\n0.519891 0.351051 0.548648 Rb\n0.857301 0.702734 0.219294 Rb\n0.638007 0.797266 0.780706 Rb\n0.142699 0.297266 0.780706 Rb\n0.361993 0.202734 0.219294 Rb\n0.249725 0.750000 0.000000 Th\n0.750275 0.250000 0.000000 Th\n0.201986 0.027184 0.899070 Mo\n0.302916 0.472816 0.100930 Mo\n0.798014 0.972816 0.100930 Mo\n0.697084 0.527184 0.899070 Mo\n0.444364 0.916052 0.326444 Mo\n0.117921 0.583948 0.673556 Mo\n0.555636 0.083948 0.673556 Mo\n0.882079 0.416052 0.326444 Mo\n0.110083 0.907851 0.937716 O\n0.172367 0.592149 0.062284 O\n0.889917 0.092149 0.062284 O\n0.827633 0.407851 0.937716 O\n0.997791 0.866304 0.108914 O\n0.888877 0.633696 0.891086 O\n0.002209 0.133696 0.891086 O\n0.111123 0.366304 0.108914 O\n0.547874 0.619392 0.992692 O\n0.555182 0.880608 0.007308 O\n0.452126 0.380608 0.007308 O\n0.444818 0.119392 0.992692 O\n0.247131 0.946478 0.771731 O\n0.475399 0.553522 0.228269 O\n0.752869 0.053522 0.228269 O\n0.524601 0.446478 0.771731 O\n0.428511 0.838231 0.180487 O\n0.248024 0.661769 0.819513 O\n0.571489 0.161769 0.819513 O\n0.751976 0.338231 0.180487 O\n0.406435 0.079899 0.367799 O\n0.038637 0.420101 0.632201 O\n0.593565 0.920101 0.632201 O\n0.961363 0.579899 0.367799 O\n0.252232 0.839809 0.360046 O\n0.892186 0.660191 0.639954 O\n0.747768 0.160191 0.639954 O\n0.107814 0.339809 0.360046 O\n0.702344 0.898840 0.394877 O\n0.307467 0.601160 0.605123 O\n0.297656 0.101160 0.605123 O\n0.692533 0.398840 0.394877 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Rb",
"Th",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb-Th",
"density": 4.278093824477791,
"density_atomic": 0.05306941487285495,
"volume": 942.1622627607873,
"volume_molar": 11.347667530211135,
"formula_full": "Rb8 Th2 Mo8 O32",
"formula_reduced": "Rb4Th(MoO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -388.65057902,
"energy_per_atom": -7.7730115804,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.05057902,
"band_gap": 3.6984,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.399000Z",
"spacegroup": 15
}
]
}