HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=1769",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=1767",
"results": [
{
"id": "mp-29142",
"created_at": "2022-09-04T14:40:12.679925Z",
"structure_string": "Ho4 Mo8 O30\n1.0\n9.687577 0.000000 0.000000\n0.000000 6.923622 0.000000\n0.000000 2.761301 10.400520\nHo Mo O\n4 8 30\ndirect\n0.976818 0.792904 0.274685 Ho\n0.476818 0.207096 0.225315 Ho\n0.023182 0.207096 0.725315 Ho\n0.523182 0.792904 0.774685 Ho\n0.094500 0.382257 0.156399 Mo\n0.594500 0.617743 0.343601 Mo\n0.905500 0.617743 0.843601 Mo\n0.405500 0.382257 0.656399 Mo\n0.257253 0.920682 0.009629 Mo\n0.757253 0.079318 0.490371 Mo\n0.742747 0.079318 0.990371 Mo\n0.242747 0.920682 0.509629 Mo\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.027140 0.456965 0.290602 O\n0.527140 0.543035 0.209398 O\n0.972860 0.543035 0.709398 O\n0.472860 0.456965 0.790602 O\n0.277361 0.384883 0.150759 O\n0.777361 0.615117 0.349241 O\n0.722639 0.615117 0.849241 O\n0.222639 0.384883 0.650759 O\n0.051581 0.125332 0.186123 O\n0.551581 0.874668 0.313877 O\n0.126536 0.029459 0.600717 O\n0.626536 0.970541 0.899283 O\n0.873464 0.970541 0.399283 O\n0.373464 0.029459 0.100717 O\n0.334534 0.115691 0.398646 O\n0.834534 0.884309 0.101354 O\n0.665466 0.884309 0.601354 O\n0.165466 0.115691 0.898646 O\n0.149528 0.781219 0.418042 O\n0.649528 0.218781 0.081958 O\n0.850472 0.218781 0.581958 O\n0.350472 0.781219 0.918042 O\n0.363718 0.759689 0.617494 O\n0.863718 0.240311 0.882506 O\n0.636282 0.240311 0.382506 O\n0.136282 0.759689 0.117494 O\n0.448419 0.125332 0.686123 O\n0.948419 0.874668 0.813877 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ho",
"Mo",
"O"
],
"chemical_system": "Ho-Mo-O",
"density": 4.5399081506085786,
"density_atomic": 0.06020682429249388,
"volume": 697.5953389595444,
"volume_molar": 10.002422201748304,
"formula_full": "Ho4 Mo8 O30",
"formula_reduced": "Ho2Mo4O15",
"formula_anonymous": "A2B4C15",
"energy": -359.5443245,
"energy_per_atom": -8.560579154761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.3183245,
"band_gap": 3.3221000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010316,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.864000Z",
"spacegroup": 14
},
{
"id": "mp-14380",
"created_at": "2022-09-04T14:42:24.867902Z",
"structure_string": "Cs8 Na8 Sn8 F48\n1.0\n8.524610 0.000000 0.000000\n0.000000 11.423539 0.000000\n0.000000 0.000000 13.614865\nCs Na Sn F\n8 8 8 48\ndirect\n0.500000 0.750000 0.115557 Cs\n0.000000 0.250000 0.384443 Cs\n0.500000 0.250000 0.884443 Cs\n0.000000 0.750000 0.073258 Cs\n0.500000 0.250000 0.426742 Cs\n0.000000 0.250000 0.926742 Cs\n0.500000 0.750000 0.573258 Cs\n0.000000 0.750000 0.615557 Cs\n0.747435 0.426608 0.143112 Na\n0.247435 0.573392 0.356888 Na\n0.752565 0.926608 0.356888 Na\n0.252565 0.073392 0.143112 Na\n0.252565 0.573392 0.856888 Na\n0.752565 0.426608 0.643112 Na\n0.247435 0.073392 0.643112 Na\n0.747435 0.926608 0.856888 Na\n0.250321 0.423910 0.137132 Sn\n0.749679 0.076090 0.137132 Sn\n0.249679 0.923910 0.362868 Sn\n0.249679 0.423910 0.637132 Sn\n0.750321 0.076090 0.637132 Sn\n0.749679 0.576090 0.862868 Sn\n0.250321 0.923910 0.862868 Sn\n0.750321 0.576090 0.362868 Sn\n0.280527 0.878324 0.721379 F\n0.780527 0.121676 0.778621 F\n0.219473 0.378324 0.778621 F\n0.719473 0.621676 0.721379 F\n0.719473 0.121676 0.278621 F\n0.219473 0.878324 0.221379 F\n0.780527 0.621676 0.221379 F\n0.280527 0.378324 0.278621 F\n0.206533 0.977689 0.000305 F\n0.706533 0.022311 0.499695 F\n0.293467 0.477689 0.499695 F\n0.793467 0.522311 0.000305 F\n0.793467 0.022311 0.999695 F\n0.293467 0.977689 0.500305 F\n0.706533 0.522311 0.500305 F\n0.206533 0.477689 0.999695 F\n0.020998 0.890860 0.846694 F\n0.478736 0.957900 0.879167 F\n0.520998 0.109140 0.653306 F\n0.979002 0.609140 0.846694 F\n0.979002 0.109140 0.153306 F\n0.479002 0.890860 0.346694 F\n0.520998 0.609140 0.346694 F\n0.020998 0.390860 0.153306 F\n0.217719 0.761059 0.415681 F\n0.717719 0.238941 0.084319 F\n0.282281 0.261059 0.084319 F\n0.782281 0.738941 0.415681 F\n0.782281 0.238941 0.584319 F\n0.282281 0.761059 0.915681 F\n0.717719 0.738941 0.915681 F\n0.217719 0.261059 0.584319 F\n0.222807 0.590038 0.185623 F\n0.722807 0.409962 0.314377 F\n0.277193 0.090038 0.314377 F\n0.777193 0.909962 0.185623 F\n0.777193 0.409962 0.814377 F\n0.277193 0.590038 0.685623 F\n0.722807 0.909962 0.685623 F\n0.222807 0.090038 0.814377 F\n0.478736 0.457900 0.120833 F\n0.978736 0.542100 0.379167 F\n0.021264 0.957900 0.379167 F\n0.521264 0.042100 0.120833 F\n0.521264 0.542100 0.879167 F\n0.021264 0.457900 0.620833 F\n0.978736 0.042100 0.620833 F\n0.479002 0.390860 0.653306 F\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Sn",
"F"
],
"chemical_system": "Cs-F-Na-Sn",
"density": 3.893574430031312,
"density_atomic": 0.054305519063784176,
"volume": 1325.8320929670683,
"volume_molar": 11.089371511073738,
"formula_full": "Cs8 Na8 Sn8 F48",
"formula_reduced": "CsNaSnF6",
"formula_anonymous": "ABCD6",
"energy": -359.54065839,
"energy_per_atom": -4.993620255416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.36465839,
"band_gap": 5.1457,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.660000Z",
"spacegroup": 60
},
{
"id": "mp-1181674",
"created_at": "2022-09-04T14:47:24.877704Z",
"structure_string": "K4 Zn8 P8 O42\n1.0\n9.231201 0.000000 0.000000\n-4.602461 8.328026 0.000000\n-3.008209 -2.236752 13.168516\nK Zn P O\n4 8 8 42\ndirect\n0.336096 0.077251 0.681495 K\n0.663904 0.922749 0.318505 K\n0.361283 0.396995 0.120905 K\n0.638717 0.603005 0.879095 K\n0.597678 0.427171 0.479750 Zn\n0.402322 0.572829 0.520250 Zn\n0.014668 0.258656 0.257209 Zn\n0.985332 0.741344 0.742791 Zn\n0.750618 0.039853 0.964431 Zn\n0.249382 0.960147 0.035569 Zn\n0.983504 0.166153 0.642488 Zn\n0.016496 0.833847 0.357512 Zn\n0.176460 0.199317 0.462529 P\n0.823540 0.800683 0.537471 P\n0.659162 0.224820 0.117585 P\n0.340838 0.775180 0.882415 P\n0.037868 0.054748 0.860665 P\n0.962132 0.945252 0.139335 P\n0.771030 0.343611 0.679653 P\n0.228970 0.656389 0.320347 P\n0.341238 0.350230 0.446591 O\n0.658762 0.649770 0.553409 O\n0.178558 0.235745 0.576401 O\n0.821442 0.764255 0.423599 O\n0.188838 0.044700 0.448601 O\n0.811162 0.955300 0.551399 O\n0.016033 0.187596 0.390656 O\n0.983967 0.812404 0.609344 O\n0.682463 0.398085 0.129926 O\n0.317537 0.601915 0.870074 O\n0.774833 0.196307 0.203604 O\n0.225167 0.803693 0.796396 O\n0.677786 0.181669 0.013289 O\n0.322214 0.818331 0.986711 O\n0.472210 0.129668 0.128661 O\n0.527790 0.870332 0.871339 O\n0.098252 0.132681 0.769718 O\n0.901748 0.867319 0.230282 O\n0.934015 0.120035 0.899443 O\n0.065985 0.879965 0.100557 O\n0.207281 0.108943 0.948842 O\n0.792719 0.891057 0.051158 O\n0.932684 0.865435 0.833979 O\n0.067316 0.134565 0.166021 O\n0.828172 0.512650 0.737079 O\n0.171828 0.487350 0.262921 O\n0.633972 0.304534 0.576883 O\n0.366028 0.695466 0.423117 O\n0.684447 0.215834 0.745040 O\n0.315553 0.784166 0.254960 O\n0.923108 0.331817 0.659010 O\n0.076892 0.668183 0.340990 O\n0.754460 0.300027 0.389870 O\n0.245540 0.699973 0.610130 O\n0.624561 0.506564 0.353544 O\n0.375439 0.493436 0.646456 O\n0.393220 0.818806 0.636546 O\n0.606780 0.181194 0.363454 O\n0.032055 0.458945 0.990754 O\n0.967945 0.541055 0.009246 O\n0.423770 0.246184 0.880831 O\n0.576230 0.753816 0.119169 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"K",
"Zn",
"P",
"O"
],
"chemical_system": "K-O-P-Zn",
"density": 2.6234769069939707,
"density_atomic": 0.061242734527060416,
"volume": 1012.3649846596086,
"volume_molar": 9.833232964702265,
"formula_full": "K4 Zn8 P8 O42",
"formula_reduced": "K2Zn4P4O21",
"formula_anonymous": "A2B4C4D21",
"energy": -359.53522998,
"energy_per_atom": -5.798955322258064,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.77322998,
"band_gap": 0.0147000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.817000Z",
"spacegroup": 2
},
{
"id": "mp-504649",
"created_at": "2022-09-04T14:47:09.383390Z",
"structure_string": "Rb4 Cr8 Fe4 O32\n1.0\n5.544348 0.000000 0.000000\n0.000000 8.977851 0.000000\n0.000000 0.000000 14.971244\nRb Cr Fe O\n4 8 4 32\ndirect\n0.250000 0.949386 0.379549 Rb\n0.750000 0.050614 0.620451 Rb\n0.750000 0.449386 0.120451 Rb\n0.250000 0.550614 0.879549 Rb\n0.750000 0.244260 0.336129 Cr\n0.250000 0.755740 0.663871 Cr\n0.250000 0.744260 0.163871 Cr\n0.750000 0.255740 0.836129 Cr\n0.750000 0.681602 0.436684 Cr\n0.250000 0.318398 0.563316 Cr\n0.250000 0.181602 0.063316 Cr\n0.750000 0.818398 0.936684 Cr\n0.250000 0.493132 0.343566 Fe\n0.750000 0.506868 0.656434 Fe\n0.750000 0.993132 0.156434 Fe\n0.250000 0.006868 0.843566 Fe\n0.750000 0.858796 0.459744 O\n0.250000 0.141204 0.540256 O\n0.250000 0.358796 0.040256 O\n0.750000 0.641204 0.959744 O\n0.250000 0.712433 0.057989 O\n0.750000 0.287567 0.942011 O\n0.750000 0.212433 0.442011 O\n0.250000 0.787567 0.557989 O\n0.250000 0.418934 0.470083 O\n0.750000 0.581066 0.529917 O\n0.750000 0.918934 0.029917 O\n0.250000 0.081066 0.970083 O\n0.250000 0.577940 0.217505 O\n0.750000 0.422060 0.782495 O\n0.750000 0.077940 0.282495 O\n0.250000 0.922060 0.717505 O\n0.996377 0.342914 0.307604 O\n0.496377 0.657086 0.692396 O\n0.003623 0.842914 0.192396 O\n0.503623 0.157086 0.807604 O\n0.003623 0.657086 0.692396 O\n0.503623 0.342914 0.307604 O\n0.996377 0.157086 0.807604 O\n0.496377 0.842914 0.192396 O\n0.002349 0.143868 0.124644 O\n0.502349 0.856132 0.875356 O\n0.997651 0.643868 0.375356 O\n0.497651 0.356132 0.624644 O\n0.997651 0.856132 0.875356 O\n0.497651 0.143868 0.124644 O\n0.002349 0.356132 0.624644 O\n0.502349 0.643868 0.375356 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O-Rb",
"density": 3.327258535391448,
"density_atomic": 0.06441106407753282,
"volume": 745.2135853899493,
"volume_molar": 9.349543973921989,
"formula_full": "Rb4 Cr8 Fe4 O32",
"formula_reduced": "RbCr2FeO8",
"formula_anonymous": "ABC2D8",
"energy": -359.53279681,
"energy_per_atom": -7.490266600208333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.53279681,
"band_gap": 1.9996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0004586,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.953000Z",
"spacegroup": 62
},
{
"id": "mp-781616",
"created_at": "2022-09-04T14:40:21.712259Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.351273 0.000000 0.000000\n-0.095165 9.072178 0.000000\n-2.135981 -4.426422 10.205392\nLi Mn B O\n4 8 8 24\ndirect\n0.705388 0.841790 0.657164 Li\n0.939737 0.060656 0.163432 Li\n0.595461 0.457616 0.919282 Li\n0.346877 0.224479 0.406215 Li\n0.897360 0.716201 0.141148 Mn\n0.349865 0.865573 0.378600 Mn\n0.608231 0.787958 0.889903 Mn\n0.842999 0.359146 0.383181 Mn\n0.176705 0.623102 0.636896 Mn\n0.417789 0.253024 0.125755 Mn\n0.655762 0.171254 0.622084 Mn\n0.086635 0.242035 0.866910 Mn\n0.409957 0.914747 0.142301 B\n0.159949 0.966625 0.626534 B\n0.878393 0.367271 0.114221 B\n0.350212 0.525731 0.376506 B\n0.633633 0.496290 0.623798 B\n0.097549 0.588699 0.876462 B\n0.861865 0.020454 0.375477 B\n0.610133 0.119868 0.867702 B\n0.640450 0.879923 0.099463 O\n0.958300 0.873111 0.350297 O\n0.052421 0.836542 0.632041 O\n0.300123 0.810831 0.189642 O\n0.382028 0.965131 0.572858 O\n0.748024 0.489934 0.107896 O\n0.708770 0.979632 0.845557 O\n0.451096 0.652834 0.365405 O\n0.791766 0.260902 0.164511 O\n0.553801 0.651309 0.671077 O\n0.099434 0.328527 0.063539 O\n0.869888 0.477840 0.589851 O\n0.160280 0.523693 0.444690 O\n0.871024 0.626294 0.921829 O\n0.439418 0.369461 0.317303 O\n0.205977 0.690167 0.826286 O\n0.991981 0.142676 0.362729 O\n0.480874 0.363209 0.600456 O\n0.287082 0.042887 0.136299 O\n0.223658 0.461300 0.881870 O\n0.623774 0.047989 0.413736 O\n0.709651 0.238338 0.831557 O\n0.059984 0.118439 0.679253 O\n0.403001 0.162467 0.930198 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1429254921829757,
"density_atomic": 0.08880845511285372,
"volume": 495.4483212672353,
"volume_molar": 6.781044386311348,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -359.5232992,
"energy_per_atom": -8.170984072727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.6912992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0016091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.866000Z",
"spacegroup": 1
},
{
"id": "mp-29070",
"created_at": "2022-09-04T14:40:33.492705Z",
"structure_string": "La20 C8 Br36\n1.0\n10.053227 0.000000 0.000000\n0.000000 11.437891 0.000000\n0.000000 0.000000 16.972791\nLa C Br\n20 8 36\ndirect\n0.547007 0.308583 0.549616 La\n0.047007 0.691417 0.450384 La\n0.952993 0.808583 0.950384 La\n0.452993 0.191417 0.049616 La\n0.452993 0.691417 0.450384 La\n0.952993 0.308583 0.549616 La\n0.047007 0.191417 0.049616 La\n0.547007 0.808583 0.950384 La\n0.250000 0.962901 0.565533 La\n0.750000 0.037099 0.434467 La\n0.250000 0.462901 0.934467 La\n0.750000 0.537099 0.065533 La\n0.250000 0.636554 0.645691 La\n0.750000 0.363446 0.354309 La\n0.250000 0.136554 0.854309 La\n0.750000 0.863446 0.145691 La\n0.250000 0.928839 0.343743 La\n0.750000 0.071161 0.656257 La\n0.250000 0.428839 0.156257 La\n0.750000 0.571161 0.843743 La\n0.250000 0.746093 0.528039 C\n0.750000 0.253907 0.471961 C\n0.250000 0.246093 0.971961 C\n0.750000 0.753907 0.028039 C\n0.250000 0.820478 0.457662 C\n0.750000 0.179522 0.542338 C\n0.250000 0.320478 0.042338 C\n0.750000 0.679522 0.957662 C\n0.532974 0.569349 0.608825 Br\n0.032974 0.430651 0.391175 Br\n0.967026 0.069349 0.891175 Br\n0.467026 0.930651 0.108825 Br\n0.467026 0.430651 0.391175 Br\n0.967026 0.569349 0.608825 Br\n0.032974 0.930651 0.108825 Br\n0.532974 0.069349 0.891175 Br\n0.426811 0.113776 0.440725 Br\n0.926811 0.886224 0.559275 Br\n0.073189 0.613776 0.059275 Br\n0.573189 0.386224 0.940725 Br\n0.573189 0.886224 0.559275 Br\n0.073189 0.113776 0.440725 Br\n0.926811 0.386224 0.940725 Br\n0.426811 0.613776 0.059275 Br\n0.450639 0.133232 0.674619 Br\n0.950639 0.866768 0.325381 Br\n0.049361 0.633232 0.825381 Br\n0.549361 0.366768 0.174619 Br\n0.549361 0.866768 0.325381 Br\n0.049361 0.133232 0.674619 Br\n0.950639 0.366768 0.174619 Br\n0.450639 0.633232 0.825381 Br\n0.250000 0.867737 0.726403 Br\n0.750000 0.132263 0.273597 Br\n0.250000 0.367737 0.773597 Br\n0.750000 0.632263 0.226403 Br\n0.250000 0.658553 0.295681 Br\n0.750000 0.341447 0.704319 Br\n0.250000 0.158553 0.204319 Br\n0.750000 0.841447 0.795681 Br\n0.250000 0.385711 0.561566 Br\n0.750000 0.614289 0.438434 Br\n0.250000 0.885711 0.938434 Br\n0.750000 0.114289 0.061566 Br\n",
"nsites": 64,
"nelements": 3,
"elements": [
"La",
"C",
"Br"
],
"chemical_system": "Br-C-La",
"density": 4.892919255411185,
"density_atomic": 0.032792555940885725,
"volume": 1951.6624478851577,
"volume_molar": 18.364353089329036,
"formula_full": "La20 C8 Br36",
"formula_reduced": "La5C2Br9",
"formula_anonymous": "A2B5C9",
"energy": -359.51831582,
"energy_per_atom": -5.6174736846875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.29431582,
"band_gap": 1.6893000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0476987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.434000Z",
"spacegroup": 62
},
{
"id": "mp-540602",
"created_at": "2022-09-04T14:45:15.404229Z",
"structure_string": "Rb4 In4 Mo8 O32\n1.0\n5.959561 0.000000 0.000000\n0.000000 9.123962 0.000000\n0.000000 0.000000 15.635122\nRb In Mo O\n4 4 8 32\ndirect\n0.750000 0.449990 0.875755 Rb\n0.250000 0.550010 0.124245 Rb\n0.250000 0.949990 0.624245 Rb\n0.750000 0.050010 0.375755 Rb\n0.250000 0.812126 0.886043 In\n0.750000 0.187874 0.113957 In\n0.750000 0.312126 0.613957 In\n0.250000 0.687874 0.386043 In\n0.250000 0.508719 0.716290 Mo\n0.750000 0.491281 0.283710 Mo\n0.750000 0.008719 0.783710 Mo\n0.250000 0.991281 0.216290 Mo\n0.250000 0.211565 0.968957 Mo\n0.750000 0.788435 0.031043 Mo\n0.750000 0.711565 0.531043 Mo\n0.250000 0.288435 0.468957 Mo\n0.750000 0.140022 0.864280 O\n0.250000 0.859978 0.135720 O\n0.250000 0.640022 0.635720 O\n0.750000 0.359978 0.364280 O\n0.002113 0.898984 0.797178 O\n0.502113 0.101016 0.202822 O\n0.997887 0.398984 0.702822 O\n0.497887 0.601016 0.297178 O\n0.997887 0.101016 0.202822 O\n0.497887 0.898984 0.797178 O\n0.002113 0.601016 0.297178 O\n0.502113 0.398984 0.702822 O\n0.250000 0.604639 0.818542 O\n0.750000 0.395361 0.181458 O\n0.750000 0.104639 0.681458 O\n0.250000 0.895361 0.318542 O\n0.250000 0.299273 0.869691 O\n0.750000 0.700727 0.130309 O\n0.750000 0.799273 0.630309 O\n0.250000 0.200727 0.369691 O\n0.250000 0.016247 0.956749 O\n0.750000 0.983753 0.043251 O\n0.750000 0.516247 0.543251 O\n0.250000 0.483753 0.456749 O\n0.505948 0.723033 0.971223 O\n0.005948 0.276967 0.028777 O\n0.494052 0.223033 0.528777 O\n0.994052 0.776967 0.471223 O\n0.494052 0.276967 0.028777 O\n0.994052 0.723033 0.971223 O\n0.505948 0.776967 0.471223 O\n0.005948 0.223033 0.528777 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"In",
"Mo",
"O"
],
"chemical_system": "In-Mo-O-Rb",
"density": 4.063945397866892,
"density_atomic": 0.05646017575796617,
"volume": 850.1567583807514,
"volume_molar": 10.66617430632124,
"formula_full": "Rb4 In4 Mo8 O32",
"formula_reduced": "RbIn(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -359.51644617,
"energy_per_atom": -7.489925961875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.91644617,
"band_gap": 3.5583,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005016,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.775000Z",
"spacegroup": 62
},
{
"id": "mp-1182503",
"created_at": "2022-09-04T14:40:34.582499Z",
"structure_string": "Fe16 O34\n1.0\n5.883020 0.000000 0.000000\n-0.004374 10.133135 0.000000\n-0.013003 -0.176430 10.439779\nFe O\n16 34\ndirect\n0.998969 0.652660 0.110851 Fe\n0.000491 0.851749 0.622263 Fe\n0.249949 0.169418 0.581900 Fe\n0.250428 0.324730 0.089697 Fe\n0.002035 0.340121 0.781625 Fe\n0.002911 0.138700 0.272363 Fe\n0.249477 0.822288 0.312367 Fe\n0.249860 0.660339 0.798706 Fe\n0.500225 0.652412 0.111084 Fe\n0.499263 0.851464 0.621813 Fe\n0.749643 0.165433 0.575089 Fe\n0.754100 0.173836 0.974536 Fe\n0.496241 0.338955 0.782946 Fe\n0.493792 0.139188 0.272817 Fe\n0.749652 0.821432 0.312358 Fe\n0.749113 0.657117 0.797712 Fe\n0.998156 0.698657 0.306956 O\n0.995661 0.946653 0.298756 O\n0.999989 0.660163 0.678955 O\n0.998545 0.665948 0.917548 O\n0.251153 0.210698 0.764830 O\n0.252901 0.461712 0.789314 O\n0.247083 0.117999 0.152603 O\n0.248708 0.154669 0.398869 O\n0.992222 0.291159 0.589339 O\n0.997577 0.044825 0.595177 O\n0.049175 0.323028 0.231047 O\n0.003544 0.300562 0.971923 O\n0.249994 0.774069 0.120209 O\n0.249618 0.526815 0.103959 O\n0.250244 0.859155 0.742564 O\n0.249370 0.828142 0.503148 O\n0.501565 0.698448 0.307487 O\n0.502787 0.946741 0.299069 O\n0.498877 0.661200 0.677900 O\n0.500664 0.666608 0.917700 O\n0.746099 0.211804 0.786983 O\n0.746255 0.460079 0.783425 O\n0.747551 0.132772 0.150644 O\n0.749665 0.167106 0.385778 O\n0.506048 0.290454 0.588073 O\n0.501817 0.043975 0.593901 O\n0.496617 0.295769 0.972927 O\n0.749279 0.778436 0.118347 O\n0.749456 0.539551 0.116309 O\n0.749245 0.859393 0.741215 O\n0.750089 0.827447 0.503387 O\n0.594546 0.016141 0.942758 O\n0.930903 0.024705 0.941115 O\n0.448448 0.324278 0.231659 O\n",
"nsites": 50,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 3.835494562133533,
"density_atomic": 0.08034050286123501,
"volume": 622.3510958894612,
"volume_molar": 7.495771803173187,
"formula_full": "Fe16 O34",
"formula_reduced": "Fe8O17",
"formula_anonymous": "A8B17",
"energy": -359.50881573,
"energy_per_atom": -7.1901763145999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.05481573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 62.0017633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.754000Z",
"spacegroup": 1
},
{
"id": "mp-1210413",
"created_at": "2022-09-04T14:40:17.558997Z",
"structure_string": "Pr46 Cd8 Rh14\n1.0\n5.031828 -8.715382 0.000000\n5.031828 8.715382 0.000000\n0.000000 0.000000 22.830789\nPr Cd Rh\n46 8 14\ndirect\n0.206879 0.413758 0.720542 Pr\n0.206879 0.793121 0.720542 Pr\n0.793121 0.586242 0.220542 Pr\n0.586242 0.793121 0.720542 Pr\n0.793121 0.206879 0.220542 Pr\n0.413758 0.206879 0.220542 Pr\n0.793614 0.587229 0.946940 Pr\n0.793614 0.206386 0.946940 Pr\n0.206386 0.412771 0.446940 Pr\n0.412771 0.206386 0.946940 Pr\n0.206386 0.793614 0.446940 Pr\n0.587229 0.793614 0.446940 Pr\n0.209960 0.419921 0.989758 Pr\n0.209960 0.790040 0.989758 Pr\n0.790040 0.580079 0.489758 Pr\n0.580079 0.790040 0.989758 Pr\n0.790040 0.209960 0.489758 Pr\n0.419921 0.209960 0.489758 Pr\n0.872854 0.745709 0.635578 Pr\n0.872854 0.127146 0.635578 Pr\n0.127146 0.254291 0.135578 Pr\n0.254291 0.127146 0.635578 Pr\n0.127146 0.872854 0.135578 Pr\n0.745709 0.872854 0.135578 Pr\n0.459138 0.918275 0.856336 Pr\n0.459138 0.540862 0.856336 Pr\n0.540862 0.081725 0.356336 Pr\n0.081725 0.540862 0.856336 Pr\n0.540862 0.459138 0.356336 Pr\n0.918275 0.459138 0.356336 Pr\n0.000000 0.000000 0.997239 Pr\n0.000000 0.000000 0.497238 Pr\n0.460196 0.920393 0.585081 Pr\n0.460196 0.539804 0.585081 Pr\n0.539804 0.079607 0.085081 Pr\n0.079607 0.539804 0.585081 Pr\n0.539804 0.460196 0.085081 Pr\n0.920393 0.460196 0.085081 Pr\n0.798504 0.597009 0.782406 Pr\n0.798504 0.201496 0.782406 Pr\n0.201496 0.402991 0.282406 Pr\n0.402991 0.201496 0.782406 Pr\n0.201496 0.798504 0.282406 Pr\n0.597009 0.798504 0.282406 Pr\n0.666667 0.333333 0.645035 Pr\n0.333333 0.666667 0.145035 Pr\n0.000000 0.000000 0.749238 Cd\n0.000000 0.000000 0.249238 Cd\n0.106647 0.213295 0.863501 Cd\n0.106647 0.893353 0.863501 Cd\n0.893353 0.786705 0.363501 Cd\n0.786705 0.893353 0.863501 Cd\n0.893353 0.106647 0.363501 Cd\n0.213295 0.106647 0.363501 Cd\n0.521161 0.042321 0.710532 Rh\n0.521161 0.478839 0.710532 Rh\n0.478839 0.957679 0.210532 Rh\n0.957679 0.478839 0.710532 Rh\n0.478839 0.521161 0.210532 Rh\n0.042321 0.521161 0.210532 Rh\n0.666667 0.333333 0.864090 Rh\n0.333333 0.666667 0.364090 Rh\n0.143705 0.287411 0.563033 Rh\n0.143705 0.856295 0.563033 Rh\n0.856295 0.712589 0.063033 Rh\n0.712589 0.856295 0.563033 Rh\n0.856295 0.143705 0.063033 Rh\n0.287411 0.143705 0.063033 Rh\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Pr",
"Cd",
"Rh"
],
"chemical_system": "Cd-Pr-Rh",
"density": 7.315416935167758,
"density_atomic": 0.03395828758853821,
"volume": 2002.4566852114106,
"volume_molar": 17.733935329626654,
"formula_full": "Pr46 Cd8 Rh14",
"formula_reduced": "Pr23Cd4Rh7",
"formula_anonymous": "A4B7C23",
"energy": -359.50741244,
"energy_per_atom": -5.286873712352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.50741244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2235933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.089000Z",
"spacegroup": 186
},
{
"id": "mp-19496",
"created_at": "2022-09-04T14:44:14.801552Z",
"structure_string": "K4 V8 Sb4 O32\n1.0\n5.643228 0.000000 0.000000\n0.000000 8.656791 0.000000\n0.000000 0.000000 14.890382\nK V Sb O\n4 8 4 32\ndirect\n0.750000 0.449817 0.618912 K\n0.250000 0.550183 0.381088 K\n0.750000 0.050183 0.118912 K\n0.250000 0.949817 0.881088 K\n0.250000 0.508549 0.784048 V\n0.750000 0.707086 0.972654 V\n0.750000 0.792914 0.472654 V\n0.250000 0.292914 0.027346 V\n0.250000 0.207086 0.527346 V\n0.250000 0.991451 0.284048 V\n0.750000 0.491451 0.215952 V\n0.750000 0.008549 0.715952 V\n0.250000 0.686812 0.117744 Sb\n0.750000 0.313188 0.882256 Sb\n0.750000 0.186812 0.382256 Sb\n0.250000 0.813188 0.617744 Sb\n0.003145 0.724741 0.535951 O\n0.750000 0.391706 0.321258 O\n0.750000 0.364928 0.135043 O\n0.750000 0.992665 0.454572 O\n0.750000 0.697770 0.377789 O\n0.250000 0.635072 0.864957 O\n0.250000 0.197770 0.122211 O\n0.503145 0.275259 0.464049 O\n0.009586 0.608737 0.204983 O\n0.250000 0.492665 0.045428 O\n0.496855 0.775259 0.035951 O\n0.996855 0.275259 0.464049 O\n0.003145 0.775259 0.035951 O\n0.250000 0.608294 0.678742 O\n0.490414 0.891263 0.704983 O\n0.990414 0.108737 0.295017 O\n0.509586 0.391263 0.795017 O\n0.750000 0.507335 0.954572 O\n0.990414 0.391263 0.795017 O\n0.750000 0.135072 0.635043 O\n0.509586 0.108737 0.295017 O\n0.250000 0.007335 0.545428 O\n0.503145 0.224741 0.964049 O\n0.009586 0.891263 0.704983 O\n0.996855 0.224741 0.964049 O\n0.750000 0.108294 0.821258 O\n0.250000 0.864928 0.364957 O\n0.750000 0.802230 0.877789 O\n0.490414 0.608737 0.204983 O\n0.250000 0.302230 0.622211 O\n0.496855 0.724741 0.535951 O\n0.250000 0.891706 0.178742 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"V",
"Sb",
"O"
],
"chemical_system": "K-O-Sb-V",
"density": 3.567818078458003,
"density_atomic": 0.06598585803569992,
"volume": 727.4285949881997,
"volume_molar": 9.12641123305827,
"formula_full": "K4 V8 Sb4 O32",
"formula_reduced": "KV2SbO8",
"formula_anonymous": "ABC2D8",
"energy": -359.50488292,
"energy_per_atom": -7.489685060833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.92088292,
"band_gap": 2.5263,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0679171,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.439000Z",
"spacegroup": 62
},
{
"id": "mp-1212977",
"created_at": "2022-09-04T14:47:43.994327Z",
"structure_string": "Er4 Mo8 O30\n1.0\n9.687537 0.000000 0.000000\n0.000000 6.885871 0.000000\n0.000000 2.802797 10.295537\nEr Mo O\n4 8 30\ndirect\n0.523081 0.710636 0.224001 Er\n0.476919 0.289364 0.775999 Er\n0.023081 0.289364 0.275999 Er\n0.976919 0.710636 0.724001 Er\n0.743065 0.418478 0.010878 Mo\n0.256935 0.581522 0.989122 Mo\n0.243065 0.581522 0.489122 Mo\n0.756935 0.418478 0.510878 Mo\n0.904337 0.878765 0.156428 Mo\n0.095663 0.121235 0.843572 Mo\n0.404337 0.121235 0.343572 Mo\n0.595663 0.878765 0.656428 Mo\n0.721432 0.886029 0.147782 O\n0.278568 0.113971 0.852218 O\n0.221432 0.113971 0.352218 O\n0.778568 0.886029 0.647782 O\n0.625797 0.524192 0.103810 O\n0.374203 0.475808 0.896190 O\n0.125797 0.475808 0.396190 O\n0.874203 0.524192 0.603810 O\n0.349579 0.721478 0.081828 O\n0.650421 0.278522 0.918172 O\n0.849579 0.278522 0.418172 O\n0.150421 0.721478 0.581828 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.666238 0.616687 0.398328 O\n0.333762 0.383313 0.601672 O\n0.166238 0.383313 0.101672 O\n0.833762 0.616687 0.898328 O\n0.972374 0.948595 0.293139 O\n0.027626 0.051405 0.706861 O\n0.472374 0.051405 0.206861 O\n0.527626 0.948595 0.793139 O\n0.944204 0.619292 0.183967 O\n0.055796 0.380708 0.816033 O\n0.444204 0.380708 0.316033 O\n0.555796 0.619292 0.683967 O\n0.865350 0.255678 0.118703 O\n0.134650 0.744322 0.881297 O\n0.365350 0.744322 0.381297 O\n0.634650 0.255678 0.618703 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Er",
"Mo",
"O"
],
"chemical_system": "Er-Mo-O",
"density": 4.633885215039244,
"density_atomic": 0.06115444513452387,
"volume": 686.7857260025976,
"volume_molar": 9.847429318920085,
"formula_full": "Er4 Mo8 O30",
"formula_reduced": "Er2Mo4O15",
"formula_anonymous": "A2B4C15",
"energy": -359.49258955,
"energy_per_atom": -8.559347370238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.26658955,
"band_gap": 3.2867,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.077000Z",
"spacegroup": 14
},
{
"id": "mp-738611",
"created_at": "2022-09-04T14:46:23.519422Z",
"structure_string": "Li2 As2 H40 C16 O8\n1.0\n4.150277 7.074175 0.000000\n-4.150277 7.074175 0.000000\n0.000000 3.343664 12.424818\nLi As H C O\n2 2 40 16 8\ndirect\n0.064041 0.935959 0.750000 Li\n0.935959 0.064041 0.250000 Li\n0.732186 0.267814 0.750000 As\n0.267814 0.732186 0.250000 As\n0.230328 0.698526 0.488085 H\n0.301474 0.769672 0.011915 H\n0.769672 0.301474 0.511915 H\n0.698526 0.230328 0.988085 H\n0.298189 0.556523 0.614528 H\n0.443477 0.701811 0.885472 H\n0.701811 0.443477 0.385472 H\n0.556523 0.298189 0.114528 H\n0.427219 0.923700 0.593290 H\n0.076300 0.572781 0.906710 H\n0.572781 0.076300 0.406710 H\n0.923700 0.427219 0.093290 H\n0.515385 0.672354 0.611983 H\n0.327646 0.484615 0.888017 H\n0.484615 0.327646 0.388017 H\n0.672354 0.515385 0.111983 H\n0.448223 0.807331 0.483490 H\n0.192669 0.551777 0.016510 H\n0.551777 0.192669 0.516510 H\n0.807331 0.448223 0.983490 H\n0.977283 0.617153 0.600719 H\n0.382847 0.022717 0.899281 H\n0.022717 0.382847 0.399281 H\n0.617153 0.977283 0.100719 H\n0.898185 0.865603 0.569872 H\n0.134397 0.101815 0.930128 H\n0.101815 0.134397 0.430128 H\n0.865603 0.898185 0.069872 H\n0.743806 0.797969 0.852190 H\n0.202031 0.256194 0.647810 H\n0.256194 0.202031 0.147810 H\n0.797969 0.743806 0.352190 H\n0.666365 0.912058 0.724252 H\n0.087942 0.333635 0.775748 H\n0.333635 0.087942 0.275748 H\n0.912058 0.666365 0.224252 H\n0.749684 0.661055 0.757811 H\n0.338945 0.250316 0.742189 H\n0.250316 0.338945 0.242189 H\n0.661055 0.749684 0.257811 H\n0.199533 0.695666 0.576671 C\n0.304334 0.800467 0.923329 C\n0.800467 0.304334 0.423329 C\n0.695666 0.199533 0.076671 C\n0.415868 0.808689 0.571517 C\n0.191311 0.584133 0.928483 C\n0.584132 0.191311 0.428483 C\n0.808689 0.415868 0.071517 C\n0.997223 0.734491 0.613987 C\n0.265509 0.002777 0.886013 C\n0.002777 0.265509 0.386013 C\n0.734491 0.997223 0.113987 C\n0.768427 0.781710 0.767013 C\n0.218290 0.231573 0.732987 C\n0.231573 0.218290 0.232987 C\n0.781710 0.768427 0.267013 C\n0.225470 0.839412 0.606298 O\n0.160588 0.774530 0.893702 O\n0.774530 0.160588 0.393702 O\n0.839412 0.225470 0.106298 O\n0.957033 0.750461 0.726589 O\n0.249539 0.042967 0.773411 O\n0.042967 0.249539 0.273411 O\n0.750461 0.957033 0.226589 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Li",
"As",
"H",
"C",
"O"
],
"chemical_system": "As-C-H-Li-O",
"density": 1.1931109234166875,
"density_atomic": 0.0932043105958934,
"volume": 729.5799900803739,
"volume_molar": 6.461225582269729,
"formula_full": "Li2 As2 H40 C16 O8",
"formula_reduced": "LiAsH20(C2O)4",
"formula_anonymous": "ABC4D8E20",
"energy": -359.49020033,
"energy_per_atom": -5.2866205930882355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.99420033,
"band_gap": 0.3829999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9961992,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.226000Z",
"spacegroup": 15
}
]
}