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=-is_gap_direct&page=16",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=14",
"results": [
{
"id": "mp-1195839",
"created_at": "2022-09-04T14:39:07.606050Z",
"structure_string": "H24 C8 Se2 N4 O4\n1.0\n4.903526 4.519414 0.000000\n-4.903526 4.519414 0.000000\n0.000000 4.175425 10.555018\nH C Se N O\n24 8 2 4 4\ndirect\n0.545149 0.853712 0.222539 H\n0.146288 0.454851 0.277461 H\n0.454851 0.146288 0.777461 H\n0.853712 0.545149 0.722539 H\n0.463713 0.811227 0.391620 H\n0.188773 0.536287 0.108380 H\n0.536287 0.188773 0.608380 H\n0.811227 0.463713 0.891620 H\n0.574078 0.613645 0.325483 H\n0.386355 0.425922 0.174517 H\n0.425922 0.386355 0.674517 H\n0.613645 0.574078 0.825483 H\n0.008460 0.855018 0.416011 H\n0.144982 0.991540 0.083989 H\n0.991540 0.144982 0.583989 H\n0.855018 0.008460 0.916011 H\n0.844097 0.615130 0.438489 H\n0.384870 0.155903 0.061511 H\n0.155903 0.384870 0.561511 H\n0.615130 0.844097 0.938489 H\n0.737801 0.813609 0.505325 H\n0.186391 0.262199 0.994675 H\n0.262199 0.186391 0.494675 H\n0.813609 0.737801 0.005325 H\n0.580617 0.782987 0.311767 C\n0.217013 0.419383 0.188233 C\n0.419383 0.217013 0.688233 C\n0.782987 0.580617 0.811767 C\n0.849638 0.784952 0.423609 C\n0.215048 0.150362 0.076391 C\n0.150362 0.215048 0.576391 C\n0.784952 0.849638 0.923609 C\n0.841893 0.158107 0.250000 Se\n0.158107 0.841893 0.750000 Se\n0.797087 0.865481 0.303659 N\n0.134519 0.202913 0.196341 N\n0.202913 0.134519 0.696341 N\n0.865481 0.797087 0.803659 N\n0.735553 0.224249 0.132183 O\n0.775751 0.264447 0.367817 O\n0.264447 0.775751 0.867817 O\n0.224249 0.735553 0.632183 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se",
"density": 1.4134914741534188,
"density_atomic": 0.08977795475473305,
"volume": 467.820859973264,
"volume_molar": 6.707816831483919,
"formula_full": "H24 C8 Se2 N4 O4",
"formula_reduced": "H12C4Se(NO)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -224.97087051,
"energy_per_atom": -5.356449297857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.77887051,
"band_gap": 3.4793,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0054747,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.555000Z",
"spacegroup": 15
},
{
"id": "mp-557835",
"created_at": "2022-09-04T14:39:07.650376Z",
"structure_string": "Tl2 F2\n1.0\n3.842626 0.000000 0.000000\n0.000000 3.842626 0.000000\n0.000000 0.000000 6.317102\nTl F\n2 2\ndirect\n0.000000 0.500000 0.753352 Tl\n0.500000 0.000000 0.246648 Tl\n0.500000 0.000000 0.853267 F\n0.000000 0.500000 0.146733 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tl",
"F"
],
"chemical_system": "F-Tl",
"density": 7.953395290873438,
"density_atomic": 0.042883069913053636,
"volume": 93.27690410481544,
"volume_molar": 14.04316615440551,
"formula_full": "Tl2 F2",
"formula_reduced": "TlF",
"formula_anonymous": "AB",
"energy": -16.39318672,
"energy_per_atom": -4.09829668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.46918672,
"band_gap": 2.9859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.392000Z",
"spacegroup": 129
},
{
"id": "mp-759312",
"created_at": "2022-09-04T14:39:07.692643Z",
"structure_string": "Mg2 Si2 H24 O12 F12\n1.0\n9.501418 0.000000 0.000000\n0.000000 6.630703 0.000000\n0.000000 1.555095 8.314194\nMg Si H O F\n2 2 24 12 12\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.435934 0.957087 0.819721 H\n0.064066 0.957087 0.319721 H\n0.976182 0.807845 0.739670 H\n0.671514 0.753518 0.704841 H\n0.523818 0.807845 0.239670 H\n0.732040 0.749081 0.530902 H\n0.275919 0.733860 0.521931 H\n0.828486 0.753518 0.204841 H\n0.396972 0.630658 0.638777 H\n0.767960 0.749081 0.030902 H\n0.224081 0.733860 0.021931 H\n0.103028 0.630658 0.138777 H\n0.896972 0.369342 0.861223 H\n0.775919 0.266140 0.978069 H\n0.232040 0.250919 0.969098 H\n0.603028 0.369342 0.361223 H\n0.171514 0.246482 0.795159 H\n0.724081 0.266140 0.478069 H\n0.267960 0.250919 0.469098 H\n0.476182 0.192155 0.760330 H\n0.328486 0.246482 0.295159 H\n0.023818 0.192155 0.260330 H\n0.935934 0.042913 0.680279 H\n0.564066 0.042913 0.180279 H\n0.961451 0.939133 0.774161 O\n0.538549 0.939133 0.274161 O\n0.671394 0.825932 0.592836 O\n0.376354 0.740292 0.546531 O\n0.828606 0.825932 0.092836 O\n0.123646 0.740292 0.046531 O\n0.876354 0.259708 0.953469 O\n0.171394 0.174068 0.907164 O\n0.623646 0.259708 0.453469 O\n0.328606 0.174068 0.407164 O\n0.461451 0.060867 0.725839 O\n0.038549 0.060867 0.225839 O\n0.407193 0.727573 0.967791 F\n0.092807 0.727573 0.467791 F\n0.647200 0.625495 0.911500 F\n0.852800 0.625495 0.411500 F\n0.946014 0.547336 0.683914 F\n0.446014 0.452664 0.816086 F\n0.553986 0.547336 0.183914 F\n0.053986 0.452664 0.316086 F\n0.147200 0.374505 0.588500 F\n0.352800 0.374505 0.088500 F\n0.907193 0.272427 0.532209 F\n0.592807 0.272427 0.032209 F\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Mg",
"Si",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mg-O-Si",
"density": 1.7402431541918686,
"density_atomic": 0.0992739242091086,
"volume": 523.8032082872865,
"volume_molar": 6.066185867010841,
"formula_full": "Mg2 Si2 H24 O12 F12",
"formula_reduced": "MgSiH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -281.83774638,
"energy_per_atom": -5.419956661153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.04974638,
"band_gap": 5.6666,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000524,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.566000Z",
"spacegroup": 14
},
{
"id": "mp-1238387",
"created_at": "2022-09-04T14:39:07.824398Z",
"structure_string": "Cd6 P12 H24 O48\n1.0\n6.997280 -7.634851 0.000000\n6.997280 7.634851 0.000000\n-1.333236 0.000000 10.270120\nCd P H O\n6 12 24 48\ndirect\n0.660988 0.279845 0.867038 Cd\n0.867038 0.660988 0.279845 Cd\n0.279845 0.867038 0.660988 Cd\n0.339012 0.720155 0.132962 Cd\n0.132962 0.339012 0.720155 Cd\n0.720155 0.132962 0.339012 Cd\n0.392405 0.021320 0.284052 P\n0.284052 0.392405 0.021320 P\n0.021320 0.284052 0.392405 P\n0.607595 0.978680 0.715948 P\n0.715948 0.607595 0.978680 P\n0.978680 0.715948 0.607595 P\n0.217814 0.109377 0.479779 P\n0.479779 0.217814 0.109377 P\n0.109377 0.479779 0.217814 P\n0.782186 0.890623 0.520221 P\n0.520221 0.782186 0.890623 P\n0.890623 0.520221 0.782186 P\n0.757438 0.326050 0.567486 H\n0.567486 0.757438 0.326050 H\n0.326050 0.567486 0.757438 H\n0.242562 0.673950 0.432514 H\n0.432514 0.242562 0.673950 H\n0.673950 0.432514 0.242562 H\n0.535117 0.609080 0.300136 H\n0.300136 0.535117 0.609080 H\n0.609080 0.300136 0.535117 H\n0.464883 0.390920 0.699864 H\n0.699864 0.464883 0.390920 H\n0.390920 0.699864 0.464883 H\n0.293729 0.068703 0.875809 H\n0.875809 0.293729 0.068703 H\n0.068703 0.875809 0.293729 H\n0.706271 0.931297 0.124191 H\n0.124191 0.706271 0.931297 H\n0.931297 0.124191 0.706271 H\n0.853673 0.953954 0.175754 H\n0.175754 0.853673 0.953954 H\n0.953954 0.175754 0.853673 H\n0.146327 0.046046 0.824246 H\n0.824246 0.146327 0.046046 H\n0.046046 0.824246 0.146327 H\n0.903472 0.251026 0.296180 O\n0.296180 0.903472 0.251026 O\n0.251026 0.296180 0.903472 O\n0.096528 0.748974 0.703820 O\n0.703820 0.096528 0.748974 O\n0.748974 0.703820 0.096528 O\n0.997494 0.670703 0.469298 O\n0.469298 0.997494 0.670703 O\n0.670703 0.469298 0.997494 O\n0.002506 0.329297 0.530702 O\n0.530702 0.002506 0.329297 O\n0.329297 0.530702 0.002506 O\n0.205036 0.597990 0.255475 O\n0.255475 0.205036 0.597990 O\n0.597990 0.255475 0.205036 O\n0.794964 0.402010 0.744525 O\n0.744525 0.794964 0.402010 O\n0.402010 0.744525 0.794964 O\n0.969623 0.498461 0.177962 O\n0.177962 0.969623 0.498461 O\n0.498461 0.177962 0.969623 O\n0.030377 0.501539 0.822038 O\n0.822038 0.030377 0.501539 O\n0.501539 0.822038 0.030377 O\n0.390842 0.338255 0.121411 O\n0.121411 0.390842 0.338255 O\n0.338255 0.121411 0.390842 O\n0.609158 0.661745 0.878589 O\n0.878589 0.609158 0.661745 O\n0.661745 0.878589 0.609158 O\n0.385652 0.102826 0.157587 O\n0.157587 0.385652 0.102826 O\n0.102826 0.157587 0.385652 O\n0.614348 0.897174 0.842413 O\n0.842413 0.614348 0.897174 O\n0.897174 0.842413 0.614348 O\n0.492296 0.690424 0.309401 O\n0.309401 0.492296 0.690424 O\n0.690424 0.309401 0.492296 O\n0.507704 0.309576 0.690599 O\n0.690599 0.507704 0.309576 O\n0.309576 0.690599 0.507704 O\n0.000531 0.151869 0.777162 O\n0.777162 0.000531 0.151869 O\n0.151869 0.777162 0.000531 O\n0.999469 0.848131 0.222838 O\n0.222838 0.999469 0.848131 O\n0.848131 0.222838 0.999469 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Cd",
"P",
"H",
"O"
],
"chemical_system": "Cd-H-O-P",
"density": 2.781846746361043,
"density_atomic": 0.0820176227007066,
"volume": 1097.3251483821005,
"volume_molar": 7.342496114494328,
"formula_full": "Cd6 P12 H24 O48",
"formula_reduced": "CdP2(HO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -566.89196692,
"energy_per_atom": -6.298799632444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -533.91596692,
"band_gap": 4.221,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.816000Z",
"spacegroup": 148
},
{
"id": "mp-1177905",
"created_at": "2022-09-04T14:39:07.760975Z",
"structure_string": "Li16 Mn8 P16 O56\n1.0\n5.163257 -8.943023 0.000000\n5.163257 8.943023 0.000000\n0.000000 0.000000 13.647264\nLi Mn P O\n16 8 16 56\ndirect\n0.164117 0.831783 0.171312 Li\n0.167426 0.834275 0.673959 Li\n0.001336 0.499092 0.378379 Li\n0.666667 0.333333 0.678060 Li\n0.666667 0.333333 0.255433 Li\n0.832057 0.167844 0.880494 Li\n0.497756 0.998664 0.378379 Li\n0.168217 0.332334 0.171312 Li\n0.165725 0.333150 0.673959 Li\n0.333333 0.666667 0.878763 Li\n0.667666 0.835883 0.171312 Li\n0.000000 0.000000 0.379439 Li\n0.666850 0.832574 0.673959 Li\n0.832156 0.664213 0.880494 Li\n0.500908 0.502244 0.378379 Li\n0.335787 0.167943 0.880494 Li\n0.166073 0.833337 0.981405 Mn\n0.166187 0.832112 0.482853 Mn\n0.666667 0.333333 0.995489 Mn\n0.666667 0.333333 0.487265 Mn\n0.166663 0.332736 0.981405 Mn\n0.167888 0.334075 0.482853 Mn\n0.667264 0.833927 0.981405 Mn\n0.665925 0.833813 0.482853 Mn\n0.999547 0.499412 0.857820 P\n0.000268 0.500242 0.622584 P\n0.835462 0.166604 0.118838 P\n0.499864 0.000453 0.857820 P\n0.499974 0.999732 0.622584 P\n0.830931 0.166366 0.354040 P\n0.333333 0.666667 0.121779 P\n0.333333 0.666667 0.357131 P\n0.000000 0.000000 0.856925 P\n0.000000 0.000000 0.621836 P\n0.833396 0.668858 0.118838 P\n0.500588 0.500136 0.857820 P\n0.499758 0.500026 0.622584 P\n0.833634 0.664566 0.354040 P\n0.331142 0.164538 0.118838 P\n0.335434 0.169069 0.354040 P\n0.119072 0.658670 0.593905 O\n0.139764 0.646378 0.887532 O\n0.852727 0.491224 0.887550 O\n0.841124 0.460873 0.594615 O\n0.001175 0.499797 0.740783 O\n0.818640 0.307299 0.377548 O\n0.803119 0.289814 0.092440 O\n0.038440 0.380751 0.592809 O\n0.008187 0.360075 0.886986 O\n0.619749 0.158876 0.594615 O\n0.638497 0.147273 0.887550 O\n0.351889 0.991813 0.886986 O\n0.342311 0.961560 0.592809 O\n0.830591 0.159973 0.238905 O\n0.498622 0.998825 0.740783 O\n0.993870 0.200858 0.094118 O\n0.977709 0.177030 0.387984 O\n0.692253 0.021559 0.387916 O\n0.713821 0.009126 0.090431 O\n0.325499 0.805805 0.387974 O\n0.294024 0.785938 0.094086 O\n0.539597 0.880928 0.593905 O\n0.506615 0.860236 0.887532 O\n0.118846 0.158595 0.593229 O\n0.140579 0.146017 0.886827 O\n0.853983 0.994562 0.886827 O\n0.841405 0.960252 0.593229 O\n0.333333 0.666667 0.241276 O\n0.000000 0.000000 0.740242 O\n0.491914 0.705976 0.094086 O\n0.480305 0.674501 0.387974 O\n0.194195 0.519695 0.387974 O\n0.214062 0.508086 0.094086 O\n0.822970 0.800679 0.387984 O\n0.799142 0.793013 0.094118 O\n0.039748 0.881154 0.593229 O\n0.005438 0.859421 0.886827 O\n0.619249 0.657689 0.592809 O\n0.639925 0.648111 0.886986 O\n0.353622 0.493385 0.887532 O\n0.341330 0.460403 0.593905 O\n0.840027 0.670619 0.238905 O\n0.500203 0.501378 0.740783 O\n0.990874 0.704695 0.090431 O\n0.978441 0.670694 0.387916 O\n0.692701 0.511341 0.377548 O\n0.710186 0.513305 0.092440 O\n0.329306 0.307747 0.387916 O\n0.295305 0.286179 0.090431 O\n0.539127 0.380251 0.594615 O\n0.508776 0.361503 0.887550 O\n0.329381 0.169409 0.238905 O\n0.486695 0.196881 0.092440 O\n0.488659 0.181360 0.377548 O\n0.199321 0.022291 0.387984 O\n0.206987 0.006130 0.094118 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.5588130774587206,
"density_atomic": 0.07617063117777248,
"volume": 1260.3282724013186,
"volume_molar": 7.906119021050378,
"formula_full": "Li16 Mn8 P16 O56",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -717.1167491900001,
"energy_per_atom": -7.469966137395834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -665.30074919,
"band_gap": 3.7203,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.685000Z",
"spacegroup": 143
},
{
"id": "mp-541468",
"created_at": "2022-09-04T14:39:07.772571Z",
"structure_string": "Mn4 P8 Pb4 O28\n1.0\n8.585113 0.000000 0.000000\n0.000000 5.489513 0.000000\n0.000000 5.443594 13.096152\nMn P Pb O\n4 8 4 28\ndirect\n0.850720 0.723450 0.603002 Mn\n0.350720 0.276550 0.896998 Mn\n0.149280 0.276550 0.396998 Mn\n0.649280 0.723450 0.103002 Mn\n0.794435 0.335597 0.478995 P\n0.294435 0.664403 0.021005 P\n0.205565 0.664403 0.521005 P\n0.705565 0.335597 0.978995 P\n0.537845 0.423162 0.332032 P\n0.037845 0.576838 0.167968 P\n0.462155 0.576838 0.667968 P\n0.962155 0.423162 0.832032 P\n0.677748 0.022056 0.774686 Pb\n0.177748 0.977944 0.725314 Pb\n0.322252 0.977944 0.225314 Pb\n0.822252 0.022056 0.274686 Pb\n0.828204 0.614722 0.473679 O\n0.328204 0.385278 0.026321 O\n0.171796 0.385278 0.526321 O\n0.671796 0.614722 0.973679 O\n0.800666 0.119704 0.587180 O\n0.300666 0.880296 0.912820 O\n0.199334 0.880296 0.412820 O\n0.699334 0.119704 0.087180 O\n0.896556 0.261300 0.404404 O\n0.396556 0.738700 0.095596 O\n0.103444 0.738700 0.595596 O\n0.603444 0.261300 0.904404 O\n0.614010 0.329324 0.444664 O\n0.114010 0.670676 0.055336 O\n0.385990 0.670676 0.555336 O\n0.885990 0.329324 0.944664 O\n0.365663 0.472882 0.345376 O\n0.865663 0.527118 0.154624 O\n0.634337 0.527118 0.654624 O\n0.134337 0.472882 0.845376 O\n0.616751 0.684092 0.263274 O\n0.116751 0.315908 0.236726 O\n0.383249 0.315908 0.736726 O\n0.883249 0.684092 0.763274 O\n0.565070 0.204015 0.291723 O\n0.065070 0.795985 0.208277 O\n0.434930 0.795985 0.708277 O\n0.934930 0.204015 0.791723 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mn",
"P",
"Pb",
"O"
],
"chemical_system": "Mn-O-P-Pb",
"density": 4.693027298120475,
"density_atomic": 0.071290085517338,
"volume": 617.1966225135058,
"volume_molar": 8.44737485766572,
"formula_full": "Mn4 P8 Pb4 O28",
"formula_reduced": "MnP2PbO7",
"formula_anonymous": "ABC2D7",
"energy": -343.94734967,
"energy_per_atom": -7.816985219772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.03934967,
"band_gap": 2.122,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0004977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.830000Z",
"spacegroup": 14
},
{
"id": "mp-1197902",
"created_at": "2022-09-04T14:39:07.924591Z",
"structure_string": "H28 Pb12 C16 O26\n1.0\n7.357926 0.000000 0.000000\n-0.094670 11.885058 0.000000\n-2.563284 -5.296783 12.591895\nH Pb C O\n28 12 16 26\ndirect\n0.284154 0.551279 0.341895 H\n0.715846 0.448721 0.658105 H\n0.065634 0.540978 0.336588 H\n0.934366 0.459022 0.663412 H\n0.758320 0.488272 0.474503 H\n0.241680 0.511728 0.525497 H\n0.867915 0.619308 0.470193 H\n0.132085 0.380692 0.529807 H\n0.630326 0.617459 0.486149 H\n0.369674 0.382541 0.513851 H\n0.512198 0.134270 0.320443 H\n0.487802 0.865730 0.679557 H\n0.570004 0.293210 0.365909 H\n0.429996 0.706790 0.634091 H\n0.332983 0.236239 0.342443 H\n0.667017 0.763761 0.657557 H\n0.925905 0.860479 0.503142 H\n0.074095 0.139521 0.496858 H\n0.148990 0.930118 0.512210 H\n0.851010 0.069882 0.487790 H\n0.135959 0.800990 0.544146 H\n0.864041 0.199010 0.455854 H\n0.615039 0.230002 0.631684 H\n0.384961 0.769998 0.368316 H\n0.576570 0.101962 0.663751 H\n0.423430 0.898038 0.336249 H\n0.384172 0.181622 0.633472 H\n0.615828 0.818378 0.366528 H\n0.659978 0.411545 0.083086 Pb\n0.340022 0.588455 0.916914 Pb\n0.931337 0.220081 0.208908 Pb\n0.068663 0.779919 0.791092 Pb\n0.144589 0.408462 0.070291 Pb\n0.855411 0.591538 0.929709 Pb\n0.860180 0.089594 0.919255 Pb\n0.139820 0.910406 0.080745 Pb\n0.049564 0.277792 0.780204 Pb\n0.950436 0.722208 0.219796 Pb\n0.334681 0.090613 0.913556 Pb\n0.665319 0.909387 0.086444 Pb\n0.668865 0.511560 0.327868 C\n0.331135 0.488440 0.672132 C\n0.735354 0.563829 0.447237 C\n0.264646 0.436171 0.552763 C\n0.439002 0.204966 0.199714 C\n0.560998 0.795034 0.800286 C\n0.463514 0.219163 0.314315 C\n0.536486 0.780837 0.685685 C\n0.073389 0.967017 0.663979 C\n0.926611 0.032983 0.336021 C\n0.068702 0.884696 0.548620 C\n0.931298 0.115304 0.451380 C\n0.563121 0.274129 0.789137 C\n0.436879 0.725871 0.210863 C\n0.530817 0.192542 0.671912 C\n0.469183 0.807458 0.328088 C\n0.891138 0.283712 0.075480 O\n0.108862 0.716288 0.924520 O\n0.888994 0.033720 0.077187 O\n0.111006 0.966280 0.922813 O\n0.105360 0.463131 0.917378 O\n0.894640 0.536869 0.082622 O\n0.107818 0.217139 0.919461 O\n0.892182 0.782861 0.080539 O\n0.178972 0.596920 0.366730 O\n0.821028 0.403080 0.633270 O\n0.798243 0.485772 0.272219 O\n0.201757 0.514228 0.727781 O\n0.498795 0.492929 0.287005 O\n0.501205 0.507071 0.712995 O\n0.275598 0.193743 0.144610 O\n0.724402 0.806257 0.855390 O\n0.582920 0.198724 0.158396 O\n0.417080 0.801276 0.841604 O\n0.425971 0.309647 0.833863 O\n0.574029 0.690353 0.166137 O\n0.731417 0.302449 0.841415 O\n0.268583 0.697551 0.158585 O\n0.237915 0.000753 0.722657 O\n0.762085 0.999247 0.277343 O\n0.923942 0.996445 0.695622 O\n0.076058 0.003555 0.304378 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 4.709148465266281,
"density_atomic": 0.07446737371719636,
"volume": 1101.15337639555,
"volume_molar": 8.08695198902837,
"formula_full": "H28 Pb12 C16 O26",
"formula_reduced": "H14Pb6C8O13",
"formula_anonymous": "A6B8C13D14",
"energy": -499.66436765,
"energy_per_atom": -6.093467898170731,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -481.80236765,
"band_gap": 2.911,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0933776,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.133000Z",
"spacegroup": 2
},
{
"id": "mp-1247386",
"created_at": "2022-09-04T14:39:07.946310Z",
"structure_string": "Rb12 B4 N8\n1.0\n6.902229 0.000000 0.015703\n0.000000 9.187251 0.000000\n-3.527305 0.000000 8.848101\nRb B N\n12 4 8\ndirect\n0.253256 0.046958 0.995544 Rb\n0.746744 0.546958 0.504456 Rb\n0.746744 0.953042 0.004456 Rb\n0.253256 0.453042 0.495544 Rb\n0.233324 0.461435 0.886208 Rb\n0.766675 0.961435 0.613792 Rb\n0.766675 0.538565 0.113792 Rb\n0.233324 0.038565 0.386208 Rb\n0.741677 0.295352 0.810626 Rb\n0.258323 0.795352 0.689374 Rb\n0.258323 0.704648 0.189374 Rb\n0.741677 0.204648 0.310626 Rb\n0.207505 0.174745 0.681225 B\n0.792495 0.674745 0.818775 B\n0.792495 0.825255 0.318775 B\n0.207505 0.325255 0.181225 B\n0.390138 0.099027 0.729213 N\n0.609862 0.599027 0.770787 N\n0.609862 0.900973 0.270787 N\n0.390138 0.400973 0.229213 N\n0.025427 0.251090 0.634049 N\n0.974573 0.751090 0.865951 N\n0.974573 0.748910 0.365951 N\n0.025427 0.248910 0.134049 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"B",
"N"
],
"chemical_system": "B-N-Rb",
"density": 3.4917859599867396,
"density_atomic": 0.04273586680271719,
"volume": 561.5891707729222,
"volume_molar": 14.091537648692567,
"formula_full": "Rb12 B4 N8",
"formula_reduced": "Rb3BN2",
"formula_anonymous": "AB2C3",
"energy": -116.4868633,
"energy_per_atom": -4.853619304166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.5988633,
"band_gap": 1.2192000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.873000Z",
"spacegroup": 14
},
{
"id": "mp-1202830",
"created_at": "2022-09-04T14:39:05.950724Z",
"structure_string": "Mg4 B8 H32\n1.0\n0.000000 6.207089 6.207089\n6.207089 0.000000 6.207089\n6.207089 6.207089 0.000000\nMg B H\n4 8 32\ndirect\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.924000 0.358667 0.358667 B\n0.358667 0.924000 0.358667 B\n0.358667 0.358667 0.924000 B\n0.358667 0.358667 0.358667 B\n0.326000 0.891333 0.891333 B\n0.891333 0.326000 0.891333 B\n0.891333 0.891333 0.326000 B\n0.891333 0.891333 0.891333 B\n0.750793 0.416402 0.416402 H\n0.416402 0.750793 0.416402 H\n0.416402 0.416402 0.750793 H\n0.416402 0.416402 0.416402 H\n0.499207 0.833598 0.833598 H\n0.833598 0.499207 0.833598 H\n0.833598 0.833598 0.499207 H\n0.833598 0.833598 0.833598 H\n0.494959 0.265597 0.265597 H\n0.265597 0.494959 0.973847 H\n0.265597 0.973847 0.494959 H\n0.973847 0.265597 0.265597 H\n0.265597 0.265597 0.494959 H\n0.494959 0.973847 0.265597 H\n0.973847 0.494959 0.265597 H\n0.265597 0.265597 0.973847 H\n0.265597 0.494959 0.265597 H\n0.973847 0.265597 0.494959 H\n0.494959 0.265597 0.973847 H\n0.265597 0.973847 0.265597 H\n0.755041 0.984403 0.984403 H\n0.984403 0.755041 0.276153 H\n0.984403 0.276153 0.755041 H\n0.276153 0.984403 0.984403 H\n0.984403 0.984403 0.755041 H\n0.755041 0.276153 0.984403 H\n0.276153 0.755041 0.984403 H\n0.984403 0.984403 0.276153 H\n0.984403 0.755041 0.984403 H\n0.276153 0.984403 0.755041 H\n0.755041 0.984403 0.276153 H\n0.984403 0.276153 0.984403 H\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Mg",
"B",
"H"
],
"chemical_system": "B-H-Mg",
"density": 0.7497779872967872,
"density_atomic": 0.09199384332272105,
"volume": 478.2928771183613,
"volume_molar": 6.546243251163988,
"formula_full": "Mg4 B8 H32",
"formula_reduced": "Mg(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -178.37940918,
"energy_per_atom": -4.054077481363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.65140918,
"band_gap": 3.8202,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0080719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.603000Z",
"spacegroup": 227
},
{
"id": "mp-1206353",
"created_at": "2022-09-04T14:39:09.367208Z",
"structure_string": "Zn2 Ga1 Ag1 Se4\n1.0\n-2.942301 2.942301 5.709244\n2.942301 -2.942301 5.709244\n2.942301 2.942301 -5.709244\nZn Ga Ag Se\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ag\n0.893003 0.364854 0.000000 Se\n0.364854 0.893003 0.000000 Se\n0.635146 0.635146 0.528149 Se\n0.106997 0.106997 0.471851 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Zn",
"Ga",
"Ag",
"Se"
],
"chemical_system": "Ag-Ga-Se-Zn",
"density": 5.243174328866135,
"density_atomic": 0.0404647808581087,
"volume": 197.70278821111884,
"volume_molar": 14.88242524064783,
"formula_full": "Zn2 Ga1 Ag1 Se4",
"formula_reduced": "Zn2GaAgSe4",
"formula_anonymous": "ABC2D4",
"energy": -28.86470905,
"energy_per_atom": -3.60808863125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.97670905,
"band_gap": 0.6409000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.353000Z",
"spacegroup": 121
},
{
"id": "mp-3078",
"created_at": "2022-09-04T14:39:09.559216Z",
"structure_string": "Cd2 Si2 As4\n1.0\n-2.991571 2.991571 5.551493\n2.991571 -2.991571 5.551493\n2.991571 2.991571 -5.551493\nCd Si As\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.250000 0.750000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.585115 0.125000 0.960115 As\n0.875000 0.835115 0.460115 As\n0.375000 0.414885 0.539885 As\n0.164885 0.625000 0.039885 As\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cd",
"Si",
"As"
],
"chemical_system": "As-Cd-Si",
"density": 4.851958749143242,
"density_atomic": 0.040255161191048494,
"volume": 198.73228086288108,
"volume_molar": 14.959922111401552,
"formula_full": "Cd2 Si2 As4",
"formula_reduced": "CdSiAs2",
"formula_anonymous": "ABC2",
"energy": -32.30455584,
"energy_per_atom": -4.03806948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.30455584,
"band_gap": 0.4001999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.728000Z",
"spacegroup": 122
},
{
"id": "mp-1244898",
"created_at": "2022-09-04T14:39:09.368506Z",
"structure_string": "Al40 O60\n1.0\n10.151732 -0.081002 -0.074243\n-0.098921 10.429334 0.383136\n-0.079037 0.369234 9.943336\nAl O\n40 60\ndirect\n0.593262 0.125274 0.968741 Al\n0.911499 0.937619 0.545094 Al\n0.431561 0.317847 0.168337 Al\n0.160826 0.387529 0.465963 Al\n0.857208 0.956984 0.242694 Al\n0.346917 0.706868 0.094850 Al\n0.170287 0.085485 0.575111 Al\n0.219695 0.435748 0.759458 Al\n0.272047 0.129022 0.836593 Al\n0.441164 0.401385 0.891480 Al\n0.500899 0.576175 0.623833 Al\n0.179100 0.848768 0.823052 Al\n0.644635 0.870749 0.591992 Al\n0.934564 0.903061 0.799962 Al\n0.574799 0.073966 0.382843 Al\n0.767454 0.668356 0.732355 Al\n0.916950 0.262026 0.099119 Al\n0.774384 0.688341 0.403003 Al\n0.269085 0.140832 0.316440 Al\n0.399529 0.010896 0.120354 Al\n0.997830 0.173747 0.825693 Al\n0.430367 0.783500 0.785180 Al\n0.596018 0.828926 0.146852 Al\n0.094489 0.708458 0.250257 Al\n0.087738 0.030763 0.085774 Al\n0.497665 0.073513 0.670233 Al\n0.945098 0.450692 0.851018 Al\n0.552159 0.565703 0.222085 Al\n0.630197 0.600808 0.951385 Al\n0.899512 0.748488 0.056400 Al\n0.763574 0.157251 0.686625 Al\n0.442245 0.335442 0.477629 Al\n0.298551 0.609378 0.399323 Al\n0.324611 0.846879 0.491027 Al\n0.697864 0.385871 0.419101 Al\n0.952026 0.465639 0.290795 Al\n0.185424 0.453919 0.090617 Al\n0.920569 0.406637 0.589743 Al\n0.884724 0.190105 0.380509 Al\n0.691873 0.360522 0.013554 Al\n0.019621 0.872701 0.160525 O\n0.034982 0.385705 0.163791 O\n0.523758 0.278174 0.025962 O\n0.994464 0.335097 0.435784 O\n0.612419 0.450027 0.867472 O\n0.901677 0.303981 0.754697 O\n0.317567 0.775639 0.921689 O\n0.250208 0.000841 0.444402 O\n0.365031 0.458941 0.039497 O\n0.058799 0.920736 0.670950 O\n0.329152 0.069136 0.685750 O\n0.120314 0.537059 0.358548 O\n0.741116 0.069305 0.325839 O\n0.581683 0.995635 0.095653 O\n0.777045 0.855185 0.121156 O\n0.126482 0.176503 0.717345 O\n0.012941 0.789916 0.909698 O\n0.682679 0.699727 0.558375 O\n0.448918 0.133814 0.260909 O\n0.543210 0.910591 0.730631 O\n0.235352 0.052213 0.171060 O\n0.101295 0.440970 0.627522 O\n0.642370 0.697486 0.285804 O\n0.752646 0.198823 0.023573 O\n0.787345 0.675245 0.921804 O\n0.245664 0.233111 0.467640 O\n0.155834 0.997233 0.913056 O\n0.859064 0.410899 0.993666 O\n0.574129 0.441503 0.546866 O\n0.288409 0.815150 0.677696 O\n0.408306 0.846211 0.179578 O\n0.209894 0.759335 0.377307 O\n0.825810 0.519712 0.432001 O\n0.388760 0.597221 0.249660 O\n0.955507 0.109592 0.215658 O\n0.871452 0.057998 0.805927 O\n0.315474 0.299004 0.825983 O\n0.612993 0.153513 0.781158 O\n0.412669 0.687661 0.512867 O\n0.928470 0.639499 0.211260 O\n0.533720 0.382927 0.312258 O\n0.782212 0.273882 0.538897 O\n0.180417 0.636931 0.113793 O\n0.651516 0.495476 0.108351 O\n0.406359 0.078517 0.948483 O\n0.742019 0.020543 0.579664 O\n0.807057 0.329830 0.276392 O\n0.515929 0.926516 0.468716 O\n0.531431 0.699059 0.046180 O\n0.827149 0.826732 0.688893 O\n0.874667 0.539903 0.706736 O\n0.990151 0.083845 0.486667 O\n0.522655 0.181061 0.513614 O\n0.375939 0.521149 0.751834 O\n0.324036 0.454800 0.490094 O\n0.266877 0.305175 0.216127 O\n0.571751 0.671528 0.772585 O\n0.036082 0.185673 0.994345 O\n0.116066 0.463639 0.900280 O\n0.868201 0.841449 0.403192 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.2213242437082585,
"density_atomic": 0.09513056607688145,
"volume": 1051.1868490216198,
"volume_molar": 6.330395169869063,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -766.3849145,
"energy_per_atom": -7.663849145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -725.1649145,
"band_gap": 3.6405,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0082614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.860000Z",
"spacegroup": 1
}
]
}