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_theoretical&page=84",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=82",
"results": [
{
"id": "mp-3982",
"created_at": "2022-09-04T14:39:33.852844Z",
"structure_string": "K2 Cu2 O4\n1.0\n2.268675 -5.825704 0.000000\n2.268675 5.825704 0.000000\n0.000000 0.000000 5.486259\nK Cu O\n2 2 4\ndirect\n0.696745 0.303255 0.250000 K\n0.303255 0.696745 0.750000 K\n0.002547 0.997453 0.750000 Cu\n0.997453 0.002547 0.250000 Cu\n0.105916 0.894084 0.495198 O\n0.894084 0.105916 0.504802 O\n0.105916 0.894084 0.004802 O\n0.894084 0.105916 0.995198 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Cu",
"O"
],
"chemical_system": "Cu-K-O",
"density": 3.083444909022186,
"density_atomic": 0.05516491903188215,
"volume": 145.0196998454119,
"volume_molar": 10.91661306802526,
"formula_full": "K2 Cu2 O4",
"formula_reduced": "KCuO2",
"formula_anonymous": "ABC2",
"energy": -41.25117939,
"energy_per_atom": -5.15639742375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.50317939,
"band_gap": 0.6204000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.936000Z",
"spacegroup": 63
},
{
"id": "mp-560478",
"created_at": "2022-09-04T14:39:33.863809Z",
"structure_string": "Ba2 Y4 Si6 O20\n1.0\n12.357968 0.000000 0.000000\n0.000000 5.474045 0.000000\n0.000000 1.953505 6.654710\nBa Y Si O\n2 4 6 20\ndirect\n0.750000 0.762780 0.984840 Ba\n0.250000 0.237220 0.015160 Ba\n0.598652 0.158828 0.315426 Y\n0.901348 0.158828 0.315426 Y\n0.098652 0.841172 0.684574 Y\n0.401348 0.841172 0.684574 Y\n0.061720 0.695656 0.214202 Si\n0.250000 0.418642 0.488229 Si\n0.750000 0.581358 0.511771 Si\n0.438280 0.695656 0.214202 Si\n0.561720 0.304344 0.785798 Si\n0.938280 0.304344 0.785798 Si\n0.449744 0.897457 0.351711 O\n0.143400 0.454051 0.338514 O\n0.856600 0.545949 0.661486 O\n0.356600 0.454051 0.338514 O\n0.377580 0.836035 0.003472 O\n0.877580 0.163965 0.996528 O\n0.053652 0.434821 0.808057 O\n0.949744 0.102543 0.648289 O\n0.550256 0.102543 0.648289 O\n0.250000 0.626956 0.616540 O\n0.122420 0.836035 0.003472 O\n0.553652 0.565179 0.191943 O\n0.250000 0.124973 0.632926 O\n0.643400 0.545949 0.661486 O\n0.750000 0.875027 0.367074 O\n0.946348 0.565179 0.191943 O\n0.750000 0.373044 0.383460 O\n0.446348 0.434821 0.808057 O\n0.622420 0.163965 0.996528 O\n0.050256 0.897457 0.351711 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Si",
"O"
],
"chemical_system": "Ba-O-Si-Y",
"density": 4.126754242057518,
"density_atomic": 0.07108294528728341,
"volume": 450.178307478274,
"volume_molar": 8.47199104603977,
"formula_full": "Ba2 Y4 Si6 O20",
"formula_reduced": "BaY2Si3O10",
"formula_anonymous": "AB2C3D10",
"energy": -276.21337684,
"energy_per_atom": -8.63166802625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.47337684,
"band_gap": 4.8161000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003678,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.369000Z",
"spacegroup": 11
},
{
"id": "mp-554191",
"created_at": "2022-09-04T14:39:18.522191Z",
"structure_string": "Na4 U2 O8\n1.0\n3.525533 0.000000 0.000000\n0.000000 5.768030 0.000000\n0.000000 0.000000 9.909688\nNa U O\n4 2 8\ndirect\n0.500000 0.443034 0.182867 Na\n0.500000 0.056966 0.682867 Na\n0.500000 0.943034 0.317133 Na\n0.500000 0.556966 0.817133 Na\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.000000 0.355422 0.677014 O\n0.500000 0.291374 0.446917 O\n0.000000 0.855422 0.822986 O\n0.500000 0.708626 0.553083 O\n0.000000 0.644578 0.322986 O\n0.500000 0.208626 0.946917 O\n0.000000 0.144578 0.177014 O\n0.500000 0.791374 0.053083 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"U",
"O"
],
"chemical_system": "Na-O-U",
"density": 5.73526658624115,
"density_atomic": 0.06947295308033964,
"volume": 201.51727225140658,
"volume_molar": 8.66832413620866,
"formula_full": "Na4 U2 O8",
"formula_reduced": "Na2UO4",
"formula_anonymous": "AB2C4",
"energy": -109.85243794,
"energy_per_atom": -7.84660271,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.35643794,
"band_gap": 1.8660000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.134000Z",
"spacegroup": 55
},
{
"id": "mp-746793",
"created_at": "2022-09-04T14:39:34.221763Z",
"structure_string": "K2 Mn7 H18 C18 O40\n1.0\n6.730293 0.058596 -2.362025\n-7.417134 10.267333 -1.679761\n-0.166194 -0.084617 15.990069\nK Mn H C O\n2 7 18 18 40\ndirect\n0.373493 0.461878 0.833256 K\n0.626507 0.538122 0.166744 K\n0.000000 0.500000 0.000000 Mn\n0.541033 0.799049 0.572733 Mn\n0.458967 0.200951 0.427267 Mn\n0.814074 0.751250 0.765362 Mn\n0.185926 0.248750 0.234638 Mn\n0.928452 0.045828 0.789291 Mn\n0.071548 0.954172 0.210709 Mn\n0.172935 0.681145 0.814856 H\n0.827065 0.318855 0.185144 H\n0.898834 0.211415 0.940920 H\n0.101166 0.788585 0.059080 H\n0.640090 0.861310 0.950370 H\n0.359910 0.138690 0.049630 H\n0.528732 0.067968 0.918561 H\n0.471268 0.932032 0.081439 H\n0.018651 0.128567 0.560165 H\n0.981349 0.871433 0.439835 H\n0.293236 0.993218 0.663869 H\n0.706764 0.006782 0.336131 H\n0.073518 0.481899 0.605150 H\n0.926482 0.518101 0.394850 H\n0.903196 0.642651 0.549255 H\n0.096804 0.357349 0.450745 H\n0.525410 0.749549 0.375167 H\n0.474590 0.250451 0.624833 H\n0.067010 0.641757 0.853495 C\n0.932990 0.358243 0.146505 C\n0.050531 0.278793 0.928471 C\n0.949469 0.721207 0.071529 C\n0.723543 0.874307 0.902276 C\n0.276457 0.125693 0.097724 C\n0.328034 0.016328 0.877382 C\n0.671966 0.983672 0.122618 C\n0.936210 0.067944 0.598132 C\n0.063790 0.932056 0.401868 C\n0.429216 0.973032 0.667289 C\n0.570784 0.026968 0.332711 C\n0.258639 0.566294 0.623304 C\n0.741361 0.433706 0.376696 C\n0.829812 0.680471 0.585220 C\n0.170188 0.319529 0.414780 C\n0.334952 0.708958 0.362060 C\n0.665048 0.291042 0.637940 C\n0.146158 0.602953 0.915810 O\n0.853842 0.397047 0.084190 O\n0.166021 0.399727 0.968686 O\n0.833979 0.600273 0.031314 O\n0.731211 0.389575 0.900639 O\n0.268789 0.610425 0.099361 O\n0.875092 0.640201 0.831923 O\n0.124908 0.359799 0.168077 O\n0.108586 0.231670 0.874373 O\n0.891414 0.768330 0.125627 O\n0.763715 0.866017 0.708213 O\n0.236285 0.133983 0.291787 O\n0.690065 0.771300 0.857452 O\n0.309935 0.228700 0.142548 O\n0.194943 0.899557 0.867752 O\n0.805057 0.100443 0.132248 O\n0.440076 0.575995 0.684250 O\n0.559924 0.424005 0.315750 O\n0.919425 0.704244 0.674810 O\n0.080575 0.295756 0.325190 O\n0.836684 0.984317 0.897576 O\n0.163316 0.015683 0.102424 O\n0.260837 0.084727 0.845676 O\n0.739163 0.915273 0.154324 O\n0.007701 0.124286 0.684352 O\n0.992299 0.875714 0.315648 O\n0.623967 0.038563 0.746941 O\n0.376033 0.961437 0.253059 O\n0.778599 0.947362 0.546528 O\n0.221401 0.052638 0.453472 O\n0.372022 0.890387 0.593772 O\n0.627978 0.109613 0.406228 O\n0.260363 0.641754 0.578371 O\n0.739637 0.358246 0.421629 O\n0.672679 0.695451 0.534101 O\n0.327321 0.304549 0.465899 O\n0.303917 0.725080 0.437736 O\n0.696083 0.274920 0.562264 O\n0.161255 0.651302 0.280493 O\n0.838745 0.348698 0.719507 O\n",
"nsites": 85,
"nelements": 5,
"elements": [
"K",
"Mn",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-Mn-O",
"density": 2.0084808364958597,
"density_atomic": 0.07689213778156213,
"volume": 1105.4446195977926,
"volume_molar": 7.831933060708895,
"formula_full": "K2 Mn7 H18 C18 O40",
"formula_reduced": "K2Mn7H18(C9O20)2",
"formula_anonymous": "A2B7C18D18E40",
"energy": -603.0793852500001,
"energy_per_atom": -7.095051591176472,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.92338525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9999113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.315000Z",
"spacegroup": 2
},
{
"id": "mp-1202805",
"created_at": "2022-09-04T14:39:34.269407Z",
"structure_string": "Na8 U2 C6 O22\n1.0\n8.146422 4.694250 0.000000\n-8.146422 4.694250 0.000000\n0.000000 0.004755 6.610289\nNa U C O\n8 2 6 22\ndirect\n0.565638 0.561223 0.425953 Na\n0.561223 0.565638 0.925953 Na\n0.000443 0.695042 0.642390 Na\n0.695042 0.000443 0.142390 Na\n0.433694 0.870600 0.698783 Na\n0.870600 0.433694 0.198783 Na\n0.256934 0.128786 0.705026 Na\n0.128786 0.256934 0.205026 Na\n0.230418 0.896634 0.177395 U\n0.896634 0.230418 0.677395 U\n0.233409 0.489560 0.653256 C\n0.489560 0.233409 0.153256 C\n0.638134 0.308524 0.663072 C\n0.308524 0.638134 0.163072 C\n0.820739 0.894595 0.708183 C\n0.894595 0.820739 0.208183 C\n0.186733 0.332156 0.635127 O\n0.332156 0.186733 0.135127 O\n0.795120 0.418239 0.638992 O\n0.418239 0.795120 0.138992 O\n0.382863 0.601532 0.654171 O\n0.601532 0.382863 0.154171 O\n0.526525 0.346131 0.659740 O\n0.346131 0.526525 0.159740 O\n0.710197 0.940438 0.734163 O\n0.940438 0.710197 0.234163 O\n0.110785 0.517410 0.670445 O\n0.517410 0.110785 0.170445 O\n0.970221 0.017286 0.678945 O\n0.017286 0.970221 0.178945 O\n0.784415 0.745689 0.710553 O\n0.745689 0.784415 0.210553 O\n0.609644 0.158532 0.691159 O\n0.158532 0.609644 0.191159 O\n0.212070 0.881417 0.896413 O\n0.881417 0.212070 0.396413 O\n0.247311 0.910472 0.458215 O\n0.910472 0.247311 0.958215 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Na",
"U",
"C",
"O"
],
"chemical_system": "C-Na-O-U",
"density": 3.560456016558922,
"density_atomic": 0.07516229550561315,
"volume": 505.5726377750417,
"volume_molar": 8.012183129173144,
"formula_full": "Na8 U2 C6 O22",
"formula_reduced": "Na4UC3O11",
"formula_anonymous": "AB3C4D11",
"energy": -289.47025548,
"energy_per_atom": -7.617638302105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.35625548,
"band_gap": 2.2527000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.565000Z",
"spacegroup": 9
},
{
"id": "mp-1204902",
"created_at": "2022-09-04T14:39:18.586978Z",
"structure_string": "Nd20 Pb16\n1.0\n8.425718 0.000000 0.000000\n0.000000 8.575595 0.000000\n0.000000 0.000000 16.216614\nNd Pb\n20 16\ndirect\n0.625120 0.160612 0.619036 Nd\n0.125120 0.339388 0.880964 Nd\n0.374880 0.839388 0.119036 Nd\n0.874880 0.660612 0.380964 Nd\n0.374880 0.839388 0.380964 Nd\n0.874880 0.660612 0.119036 Nd\n0.625120 0.160612 0.880964 Nd\n0.125120 0.339388 0.619036 Nd\n0.470256 0.679258 0.600775 Nd\n0.970256 0.820742 0.899225 Nd\n0.529744 0.320742 0.100775 Nd\n0.029744 0.179258 0.399225 Nd\n0.529744 0.320742 0.399225 Nd\n0.029744 0.179258 0.100775 Nd\n0.470256 0.679258 0.899225 Nd\n0.970256 0.820742 0.600775 Nd\n0.793192 0.497626 0.750000 Nd\n0.293192 0.002374 0.750000 Nd\n0.206808 0.502374 0.250000 Nd\n0.706808 0.997626 0.250000 Nd\n0.717274 0.967896 0.456704 Pb\n0.217274 0.532104 0.043296 Pb\n0.282726 0.032104 0.956704 Pb\n0.782726 0.467896 0.543296 Pb\n0.282726 0.032104 0.543296 Pb\n0.782726 0.467896 0.956704 Pb\n0.717274 0.967896 0.043296 Pb\n0.217274 0.532104 0.456704 Pb\n0.427870 0.375215 0.750000 Pb\n0.927870 0.124785 0.750000 Pb\n0.572130 0.624785 0.250000 Pb\n0.072130 0.875215 0.250000 Pb\n0.662498 0.852222 0.750000 Pb\n0.162498 0.647778 0.750000 Pb\n0.337502 0.147778 0.250000 Pb\n0.837502 0.352222 0.250000 Pb\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Nd",
"Pb"
],
"chemical_system": "Nd-Pb",
"density": 8.786425426745371,
"density_atomic": 0.030723531876472022,
"volume": 1171.740285092961,
"volume_molar": 19.6010692527565,
"formula_full": "Nd20 Pb16",
"formula_reduced": "Nd5Pb4",
"formula_anonymous": "A4B5",
"energy": -175.46938362999998,
"energy_per_atom": -4.874149545277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.46938362999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3740971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.595000Z",
"spacegroup": 62
},
{
"id": "mp-17015",
"created_at": "2022-09-04T14:39:16.331792Z",
"structure_string": "K16 Ge4 O16\n1.0\n6.658464 0.000000 0.000000\n0.000000 10.600929 0.000000\n0.000000 3.898736 9.931735\nK Ge O\n16 4 16\ndirect\n0.193854 0.929423 0.201827 K\n0.306146 0.929423 0.701827 K\n0.605286 0.661341 0.911645 K\n0.909222 0.443764 0.191928 K\n0.409222 0.556236 0.308072 K\n0.090778 0.556236 0.808072 K\n0.590778 0.443764 0.691928 K\n0.164271 0.134429 0.389325 K\n0.664271 0.865571 0.110675 K\n0.835729 0.865571 0.610675 K\n0.335729 0.134429 0.889325 K\n0.894714 0.661341 0.411645 K\n0.394714 0.338659 0.088355 K\n0.105286 0.338659 0.588355 K\n0.693854 0.070577 0.298173 K\n0.806146 0.070577 0.798173 K\n0.633743 0.256971 0.492376 Ge\n0.366257 0.743029 0.507624 Ge\n0.866257 0.256971 0.992376 Ge\n0.133743 0.743029 0.007624 Ge\n0.002710 0.274232 0.841823 O\n0.256139 0.580770 0.533395 O\n0.756139 0.419230 0.966605 O\n0.029451 0.200325 0.137976 O\n0.529451 0.799675 0.362024 O\n0.970549 0.799675 0.862024 O\n0.470549 0.200325 0.637976 O\n0.666963 0.134143 0.021639 O\n0.166963 0.865857 0.478361 O\n0.333037 0.865857 0.978361 O\n0.833037 0.134143 0.521639 O\n0.497290 0.274232 0.341823 O\n0.743861 0.419230 0.466605 O\n0.997290 0.725768 0.158177 O\n0.502710 0.725768 0.658177 O\n0.243861 0.580770 0.033395 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Ge",
"O"
],
"chemical_system": "Ge-K-O",
"density": 2.7763822205051363,
"density_atomic": 0.05135224040305372,
"volume": 701.0404943862823,
"volume_molar": 11.727123710150504,
"formula_full": "K16 Ge4 O16",
"formula_reduced": "K4GeO4",
"formula_anonymous": "AB4C4",
"energy": -186.06873972,
"energy_per_atom": -5.168576103333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.07673972,
"band_gap": 2.7837,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.91e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.519000Z",
"spacegroup": 14
},
{
"id": "mp-20785",
"created_at": "2022-09-04T14:39:18.604695Z",
"structure_string": "Nd1 Fe2 Ge2\n1.0\n-2.016432 2.016432 5.387755\n2.016432 -2.016432 5.387755\n2.016432 2.016432 -5.387755\nNd Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.621592 0.621592 0.000000 Ge\n0.378408 0.378408 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Nd",
"density": 7.603053031718357,
"density_atomic": 0.05706042638128418,
"volume": 87.62640444691804,
"volume_molar": 10.553970837440607,
"formula_full": "Nd1 Fe2 Ge2",
"formula_reduced": "Nd(FeGe)2",
"formula_anonymous": "AB2C2",
"energy": -33.13236646,
"energy_per_atom": -6.626473292,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.13236646,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6585964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.396000Z",
"spacegroup": 139
},
{
"id": "mp-30374",
"created_at": "2022-09-04T14:39:18.609301Z",
"structure_string": "Dy1 In1 Au2\n1.0\n0.000000 3.503863 3.503863\n3.503863 0.000000 3.503863\n3.503863 3.503863 0.000000\nDy In Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Dy",
"In",
"Au"
],
"chemical_system": "Au-Dy-In",
"density": 12.955756759293049,
"density_atomic": 0.046493115000869736,
"volume": 86.03424399344232,
"volume_molar": 12.952758187717356,
"formula_full": "Dy1 In1 Au2",
"formula_reduced": "DyInAu2",
"formula_anonymous": "ABC2",
"energy": -16.72632234,
"energy_per_atom": -4.181580585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.72632234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006304,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.920000Z",
"spacegroup": 225
},
{
"id": "mp-1202388",
"created_at": "2022-09-04T14:39:16.030308Z",
"structure_string": "H28 C8 N16 Cl4 O20\n1.0\n9.917289 0.000000 0.000000\n0.000000 8.192053 0.000000\n0.000000 2.754859 9.450409\nH C N Cl O\n28 8 16 4 20\ndirect\n0.141947 0.167015 0.509228 H\n0.641947 0.832985 0.990772 H\n0.858053 0.832985 0.490772 H\n0.358053 0.167015 0.009228 H\n0.174574 0.915243 0.273266 H\n0.674574 0.084757 0.226734 H\n0.825426 0.084757 0.726734 H\n0.325426 0.915243 0.773266 H\n0.022676 0.309902 0.155569 H\n0.522676 0.690098 0.344431 H\n0.977324 0.690098 0.844431 H\n0.477324 0.309902 0.655569 H\n0.069129 0.124345 0.114733 H\n0.569129 0.875655 0.385267 H\n0.930871 0.875655 0.885267 H\n0.430871 0.124345 0.614733 H\n0.074982 0.343481 0.378957 H\n0.574982 0.656519 0.121043 H\n0.925018 0.656519 0.621043 H\n0.425018 0.343481 0.878957 H\n0.224137 0.663485 0.419781 H\n0.724137 0.336515 0.080219 H\n0.775863 0.336515 0.580219 H\n0.275863 0.663485 0.919781 H\n0.282101 0.644681 0.591580 H\n0.782101 0.355319 0.908420 H\n0.717899 0.355319 0.408420 H\n0.217899 0.644681 0.091580 H\n0.106574 0.127772 0.319199 C\n0.606574 0.872228 0.180801 C\n0.893426 0.872228 0.680801 C\n0.393426 0.127772 0.819199 C\n0.211958 0.878943 0.488353 C\n0.711958 0.121057 0.011647 C\n0.788042 0.121057 0.511647 C\n0.288042 0.878943 0.988353 C\n0.159463 0.967437 0.355537 N\n0.659463 0.032563 0.144463 N\n0.840537 0.032563 0.644463 N\n0.340537 0.967437 0.855537 N\n0.098135 0.217063 0.412797 N\n0.598135 0.782937 0.087203 N\n0.901865 0.782937 0.587203 N\n0.401865 0.217063 0.912797 N\n0.250155 0.719363 0.496197 N\n0.750155 0.280637 0.003803 N\n0.749845 0.280637 0.503803 N\n0.249845 0.719363 0.996197 N\n0.060841 0.189928 0.187956 N\n0.560841 0.810072 0.312044 N\n0.939159 0.810072 0.812044 N\n0.439159 0.189928 0.687956 N\n0.445401 0.344694 0.283938 Cl\n0.945401 0.655306 0.216062 Cl\n0.554599 0.655306 0.716062 Cl\n0.054599 0.344694 0.783938 Cl\n0.399413 0.457576 0.366474 O\n0.899413 0.542424 0.133526 O\n0.600587 0.542424 0.633526 O\n0.100587 0.457576 0.866474 O\n0.457300 0.171062 0.374526 O\n0.957300 0.828938 0.125474 O\n0.542700 0.828938 0.625474 O\n0.042700 0.171062 0.874526 O\n0.221436 0.944868 0.588201 O\n0.721436 0.055132 0.911799 O\n0.778564 0.055132 0.411799 O\n0.278564 0.944868 0.088201 O\n0.580681 0.404176 0.225230 O\n0.080681 0.595824 0.274770 O\n0.419319 0.595824 0.774770 O\n0.919319 0.404176 0.725230 O\n0.352043 0.351163 0.168701 O\n0.852043 0.648837 0.331299 O\n0.647957 0.648837 0.831299 O\n0.147957 0.351163 0.668701 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O",
"density": 1.7523187739566426,
"density_atomic": 0.09898679551637198,
"volume": 767.7791730052513,
"volume_molar": 6.083781911097389,
"formula_full": "H28 C8 N16 Cl4 O20",
"formula_reduced": "H7C2N4ClO5",
"formula_anonymous": "AB2C4D5E7",
"energy": -455.28072285,
"energy_per_atom": -5.990535826973685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.76472285,
"band_gap": 4.9342,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.677000Z",
"spacegroup": 14
},
{
"id": "mp-554854",
"created_at": "2022-09-04T14:39:16.335785Z",
"structure_string": "Cs4 Lu4 P8 O28\n1.0\n10.802551 0.000000 0.000000\n0.000000 7.957989 0.000000\n0.000000 2.195118 8.503668\nCs Lu P O\n4 4 8 28\ndirect\n0.694416 0.199654 0.950125 Cs\n0.805584 0.199654 0.450125 Cs\n0.305584 0.800346 0.049875 Cs\n0.194416 0.800346 0.549875 Cs\n0.900407 0.762216 0.254034 Lu\n0.099593 0.237784 0.745966 Lu\n0.599593 0.762216 0.754034 Lu\n0.400407 0.237784 0.245966 Lu\n0.904171 0.869138 0.824288 P\n0.404171 0.130862 0.675712 P\n0.595829 0.869138 0.324288 P\n0.370981 0.427225 0.817742 P\n0.095829 0.130862 0.175712 P\n0.629019 0.572775 0.182258 P\n0.129019 0.427225 0.317742 P\n0.870981 0.572775 0.682258 P\n0.896892 0.666783 0.511482 O\n0.070070 0.607572 0.268030 O\n0.002699 0.998602 0.269051 O\n0.396892 0.333217 0.988518 O\n0.915128 0.844864 0.000654 O\n0.766471 0.564198 0.226303 O\n0.266471 0.435802 0.273697 O\n0.103108 0.333217 0.488518 O\n0.728340 0.913041 0.263242 O\n0.084872 0.155136 0.999346 O\n0.997301 0.001398 0.730949 O\n0.942205 0.683416 0.790215 O\n0.233529 0.435802 0.773697 O\n0.497301 0.998602 0.769051 O\n0.603108 0.666783 0.011482 O\n0.057795 0.316584 0.209785 O\n0.570070 0.392428 0.231970 O\n0.557795 0.683416 0.290215 O\n0.771660 0.913041 0.763242 O\n0.502699 0.001398 0.230949 O\n0.429930 0.607572 0.768030 O\n0.733529 0.564198 0.726303 O\n0.929930 0.392428 0.731970 O\n0.584872 0.844864 0.500654 O\n0.442205 0.316584 0.709785 O\n0.271660 0.086959 0.736758 O\n0.228340 0.086959 0.236758 O\n0.415128 0.155136 0.499346 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Cs",
"Lu",
"P",
"O"
],
"chemical_system": "Cs-Lu-O-P",
"density": 4.377782175342009,
"density_atomic": 0.06018894354389531,
"volume": 731.0312726773673,
"volume_molar": 10.005393690966017,
"formula_full": "Cs4 Lu4 P8 O28",
"formula_reduced": "CsLuP2O7",
"formula_anonymous": "ABC2D7",
"energy": -343.07192128,
"energy_per_atom": -7.797089120000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.83592128,
"band_gap": 5.2257,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005152,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.071000Z",
"spacegroup": 14
},
{
"id": "mp-1202231",
"created_at": "2022-09-04T14:39:34.662047Z",
"structure_string": "Ca8 B20 O52\n1.0\n7.050753 0.000000 0.000000\n0.000000 11.649503 0.000000\n0.000000 4.865605 11.445749\nCa B O\n8 20 52\ndirect\n0.233809 0.509255 0.917928 Ca\n0.733809 0.490745 0.582072 Ca\n0.766191 0.490745 0.082072 Ca\n0.266191 0.509255 0.417928 Ca\n0.251351 0.186995 0.379276 Ca\n0.751351 0.813005 0.120724 Ca\n0.748649 0.813005 0.620724 Ca\n0.248649 0.186995 0.879276 Ca\n0.756670 0.247171 0.360716 B\n0.256670 0.752829 0.139284 B\n0.243330 0.752829 0.639284 B\n0.743330 0.247171 0.860716 B\n0.736226 0.483007 0.834177 B\n0.236226 0.516993 0.665823 B\n0.263774 0.516993 0.165823 B\n0.763774 0.483007 0.334177 B\n0.962221 0.316024 0.485942 B\n0.462221 0.683976 0.014058 B\n0.037779 0.683976 0.514058 B\n0.537779 0.316024 0.985942 B\n0.280932 0.197226 0.131612 B\n0.780932 0.802774 0.368388 B\n0.719068 0.802774 0.868388 B\n0.219068 0.197226 0.631612 B\n0.884162 0.203265 0.695684 B\n0.384162 0.796735 0.804316 B\n0.115838 0.796735 0.304316 B\n0.615838 0.203265 0.195684 B\n0.248181 0.824709 0.213901 O\n0.748181 0.175291 0.286099 O\n0.751819 0.175291 0.786099 O\n0.251819 0.824709 0.713901 O\n0.584261 0.195585 0.425564 O\n0.084261 0.804415 0.074436 O\n0.415739 0.804415 0.574436 O\n0.915739 0.195585 0.925564 O\n0.930353 0.230077 0.425913 O\n0.430353 0.769923 0.074087 O\n0.069647 0.769923 0.574087 O\n0.569647 0.230077 0.925913 O\n0.781347 0.380452 0.792332 O\n0.281347 0.619548 0.707668 O\n0.218653 0.619548 0.207668 O\n0.718653 0.380452 0.292332 O\n0.097996 0.493054 0.109887 O\n0.597996 0.506946 0.390113 O\n0.902004 0.506946 0.890113 O\n0.402004 0.493054 0.609887 O\n0.786773 0.596886 0.233184 O\n0.286773 0.403114 0.266816 O\n0.213227 0.403114 0.766816 O\n0.713227 0.596886 0.733184 O\n0.932429 0.447870 0.410212 O\n0.432429 0.552130 0.089788 O\n0.067571 0.552130 0.589788 O\n0.567571 0.447870 0.910212 O\n0.832602 0.288563 0.588137 O\n0.332602 0.711437 0.911863 O\n0.167398 0.711437 0.411863 O\n0.667398 0.288563 0.088137 O\n0.336394 0.301604 0.023218 O\n0.836394 0.698396 0.476782 O\n0.663606 0.698396 0.976782 O\n0.163606 0.301604 0.523218 O\n0.108223 0.217051 0.183141 O\n0.608223 0.782949 0.316859 O\n0.891777 0.782949 0.816859 O\n0.391777 0.217051 0.683141 O\n0.205425 0.099531 0.098779 O\n0.705425 0.900469 0.401221 O\n0.794575 0.900469 0.901221 O\n0.294575 0.099531 0.598779 O\n0.434199 0.158527 0.219904 O\n0.934199 0.841473 0.280096 O\n0.565801 0.841473 0.780096 O\n0.065801 0.158527 0.719904 O\n0.163078 0.976631 0.390817 O\n0.663078 0.023369 0.109183 O\n0.836922 0.023369 0.609183 O\n0.336922 0.976631 0.890817 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ca",
"B",
"O"
],
"chemical_system": "B-Ca-O",
"density": 2.41772019964215,
"density_atomic": 0.08509477039122897,
"volume": 940.1282785322128,
"volume_molar": 7.076981032221839,
"formula_full": "Ca8 B20 O52",
"formula_reduced": "Ca2B5O13",
"formula_anonymous": "A2B5C13",
"energy": -587.08119521,
"energy_per_atom": -7.338514940125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.35719521,
"band_gap": 0.2428,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9786761,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.753000Z",
"spacegroup": 14
}
]
}