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=formation_energy&page=84",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=82",
"results": [
{
"id": "mp-18667",
"created_at": "2022-09-04T14:39:38.133444Z",
"structure_string": "Tb4 Ge8 Ir4\n1.0\n-2.146980 4.465082 8.093317\n2.146980 -4.465082 8.093317\n2.146980 4.465082 -8.093317\nTb Ge Ir\n4 8 4\ndirect\n0.705378 0.205378 0.500000 Tb\n0.262391 0.000000 0.262391 Tb\n0.294622 0.794622 0.500000 Tb\n0.737609 0.000000 0.737609 Tb\n0.047696 0.200849 0.846847 Ge\n0.952304 0.799151 0.153153 Ge\n0.645999 0.799151 0.846847 Ge\n0.354001 0.200849 0.153153 Ge\n0.576927 0.576927 0.000000 Ge\n0.921981 0.421981 0.500000 Ge\n0.078019 0.578019 0.500000 Ge\n0.423073 0.423073 0.000000 Ge\n0.605491 0.354571 0.250919 Ir\n0.394509 0.645429 0.749081 Ir\n0.896348 0.645429 0.250919 Ir\n0.103652 0.354571 0.749081 Ir\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tb",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Tb",
"density": 10.624694090446262,
"density_atomic": 0.05155561861122397,
"volume": 310.3444480155399,
"volume_molar": 11.680862187713025,
"formula_full": "Tb4 Ge8 Ir4",
"formula_reduced": "TbGe2Ir",
"formula_anonymous": "ABC2",
"energy": -103.78208609,
"energy_per_atom": -6.486380380625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.78208609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.610000Z",
"spacegroup": 71
},
{
"id": "mp-753528",
"created_at": "2022-09-04T14:39:37.232254Z",
"structure_string": "Li6 Fe1 Ni1 P2 C2 O14\n1.0\n8.470854 0.079319 -0.000521\n0.438434 4.956966 0.000336\n-0.000504 0.001040 6.495489\nLi Fe Ni P C O\n6 1 1 2 2 14\ndirect\n0.104343 0.784091 0.249969 Li\n0.272578 0.261673 0.016743 Li\n0.272647 0.261613 0.483147 Li\n0.725711 0.739956 0.519288 Li\n0.725731 0.739541 0.980832 Li\n0.894603 0.212873 0.749991 Li\n0.663351 0.216107 0.249986 Fe\n0.332815 0.792685 0.750047 Ni\n0.410629 0.726783 0.250040 P\n0.585836 0.271180 0.750019 P\n0.042247 0.687860 0.749967 C\n0.963366 0.312825 0.249952 C\n0.072553 0.938133 0.749943 O\n0.107177 0.380818 0.249955 O\n0.163709 0.503961 0.750032 O\n0.308007 0.834253 0.062920 O\n0.308023 0.834247 0.437078 O\n0.420748 0.165037 0.749969 O\n0.428334 0.411118 0.250127 O\n0.562550 0.587294 0.750086 O\n0.578196 0.824307 0.250064 O\n0.691183 0.165976 0.934979 O\n0.691173 0.166257 0.565047 O\n0.843206 0.499397 0.249816 O\n0.898349 0.618733 0.749932 O\n0.932932 0.063284 0.250071 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Li",
"Fe",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Ni-O-P",
"density": 2.8403699552867523,
"density_atomic": 0.09540655211879881,
"volume": 272.51797096309684,
"volume_molar": 6.312083002959085,
"formula_full": "Li6 Fe1 Ni1 P2 C2 O14",
"formula_reduced": "Li6FeNiP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -184.46270048,
"energy_per_atom": -7.094719249230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.04770048,
"band_gap": 2.6653999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.004251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.246000Z",
"spacegroup": 6
},
{
"id": "mp-30451",
"created_at": "2022-09-04T14:39:37.237501Z",
"structure_string": "Sr2 Cu2 Bi2\n1.0\n2.340990 -4.054714 0.000000\n2.340990 4.054714 0.000000\n0.000000 0.000000 8.925321\nSr Cu Bi\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.250000 Cu\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.750000 Bi\n0.333333 0.666667 0.250000 Bi\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sr",
"Cu",
"Bi"
],
"chemical_system": "Bi-Cu-Sr",
"density": 7.059022168881526,
"density_atomic": 0.03541095383182151,
"volume": 169.43909583729405,
"volume_molar": 17.006434756321912,
"formula_full": "Sr2 Cu2 Bi2",
"formula_reduced": "SrCuBi",
"formula_anonymous": "ABC",
"energy": -22.46293006,
"energy_per_atom": -3.7438216766666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.46293006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010744,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.831000Z",
"spacegroup": 194
},
{
"id": "mp-12411",
"created_at": "2022-09-04T14:39:37.244531Z",
"structure_string": "Li2 Zn1 Ge1\n1.0\n0.000000 3.086947 3.086947\n3.086947 0.000000 3.086947\n3.086947 3.086947 0.000000\nLi Zn Ge\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Ge"
],
"chemical_system": "Ge-Li-Zn",
"density": 4.2882290918800186,
"density_atomic": 0.0679895984660215,
"volume": 58.83252865508599,
"volume_molar": 8.857444220691534,
"formula_full": "Li2 Zn1 Ge1",
"formula_reduced": "Li2ZnGe",
"formula_anonymous": "ABC2",
"energy": -10.9902184,
"energy_per_atom": -2.7475546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.9902184,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010421,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.309000Z",
"spacegroup": 216
},
{
"id": "mp-697855",
"created_at": "2022-09-04T14:39:37.246969Z",
"structure_string": "Li4 Cr6 P8 O28\n1.0\n5.440906 0.000000 0.000000\n-2.034692 6.141919 0.000000\n-1.825902 -1.314831 16.691096\nLi Cr P O\n4 6 8 28\ndirect\n0.907352 0.187686 0.994575 Li\n0.554684 0.696074 0.890092 Li\n0.445316 0.303926 0.109908 Li\n0.092648 0.812314 0.005425 Li\n0.860760 0.379728 0.818491 Cr\n0.758794 0.720518 0.582412 Cr\n0.585035 0.025228 0.333368 Cr\n0.241206 0.279482 0.417588 Cr\n0.414965 0.974772 0.666632 Cr\n0.139240 0.620272 0.181509 Cr\n0.013494 0.083769 0.201087 P\n0.696575 0.566823 0.321038 P\n0.303425 0.433177 0.678962 P\n0.849682 0.229560 0.547751 P\n0.374952 0.241612 0.927040 P\n0.150318 0.770440 0.452249 P\n0.986506 0.916231 0.798913 P\n0.625048 0.758388 0.072960 P\n0.481833 0.299317 0.703955 O\n0.301224 0.975064 0.411410 O\n0.858563 0.690200 0.405037 O\n0.671612 0.304168 0.925522 O\n0.073997 0.886411 0.717800 O\n0.719807 0.403239 0.552043 O\n0.141437 0.309800 0.594963 O\n0.863604 0.700342 0.837297 O\n0.893173 0.165629 0.463085 O\n0.280193 0.596761 0.447957 O\n0.800800 0.049918 0.801142 O\n0.270844 0.429258 0.908239 O\n0.698776 0.024936 0.588590 O\n0.719577 0.858868 0.995379 O\n0.280423 0.141132 0.004621 O\n0.535176 0.338035 0.344045 O\n0.199200 0.950082 0.198858 O\n0.926003 0.113589 0.282200 O\n0.518167 0.700683 0.296045 O\n0.464824 0.661965 0.655955 O\n0.743940 0.960934 0.141613 O\n0.729156 0.570742 0.091761 O\n0.121985 0.456165 0.737525 O\n0.328388 0.695832 0.074478 O\n0.878015 0.543835 0.262475 O\n0.106827 0.834371 0.536915 O\n0.136396 0.299658 0.162703 O\n0.256060 0.039066 0.858387 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.0827965634501293,
"density_atomic": 0.08247031799503779,
"volume": 557.7764354293845,
"volume_molar": 7.302191753840879,
"formula_full": "Li4 Cr6 P8 O28",
"formula_reduced": "Li2Cr3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -365.15578959,
"energy_per_atom": -7.938169338913043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.92578959,
"band_gap": 2.7561000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9995455,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.230000Z",
"spacegroup": 2
},
{
"id": "mp-1223779",
"created_at": "2022-09-04T14:39:37.251572Z",
"structure_string": "Ho1 Al7 Fe5\n1.0\n-2.507858 4.310936 4.324877\n2.507858 -4.310936 4.324877\n2.507858 4.310936 -4.324877\nHo Al Fe\n1 7 5\ndirect\n0.004529 0.000000 0.004529 Ho\n0.659762 0.000000 0.659762 Al\n0.338746 0.000000 0.338746 Al\n0.334686 0.342799 0.991886 Al\n0.649087 0.657201 0.991886 Al\n0.775251 0.500000 0.275251 Al\n0.793079 0.288479 0.504600 Al\n0.216121 0.711521 0.504600 Al\n0.499192 0.498665 0.496823 Fe\n0.499192 0.002369 0.000527 Fe\n0.998158 0.997631 0.496823 Fe\n0.998158 0.501335 0.000527 Fe\n0.234038 0.500000 0.734038 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ho",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Ho",
"density": 5.62033804558151,
"density_atomic": 0.06950804646829278,
"volume": 187.02870617907755,
"volume_molar": 8.663947652085282,
"formula_full": "Ho1 Al7 Fe5",
"formula_reduced": "HoAl7Fe5",
"formula_anonymous": "AB5C7",
"energy": -78.32536976,
"energy_per_atom": -6.025028443076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.32536976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1633937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.024000Z",
"spacegroup": 44
},
{
"id": "mp-1222059",
"created_at": "2022-09-04T14:39:37.257190Z",
"structure_string": "Na2 Ca1 V12 O32\n1.0\n0.000000 -7.206365 0.000000\n13.203712 -3.603183 -1.462951\n-0.033746 3.603183 7.818612\nNa Ca V O\n2 1 12 32\ndirect\n0.585072 0.655449 0.579257 Na\n0.088736 0.655449 0.579257 Na\n0.911549 0.345615 0.418713 Ca\n0.013953 0.843246 0.121151 V\n0.514154 0.843634 0.121941 V\n0.484930 0.159523 0.881147 V\n0.986694 0.159523 0.881147 V\n0.532132 0.524973 0.839237 V\n0.033489 0.524871 0.841848 V\n0.964287 0.477034 0.154760 V\n0.463439 0.477034 0.154760 V\n0.422789 0.086766 0.182345 V\n0.922047 0.084320 0.178413 V\n0.077795 0.916949 0.822452 V\n0.577707 0.916949 0.822452 V\n0.432855 0.638863 0.754574 O\n0.934880 0.637581 0.757340 O\n0.031300 0.359214 0.222590 O\n0.582075 0.359214 0.222590 O\n0.468520 0.165230 0.352271 O\n0.969412 0.163635 0.352458 O\n0.030283 0.837294 0.651472 O\n0.533895 0.837294 0.651472 O\n0.179849 0.469111 0.078808 O\n0.671543 0.487411 0.080497 O\n0.316401 0.528573 0.919043 O\n0.824069 0.528573 0.919043 O\n0.121201 0.757350 0.249751 O\n0.621161 0.757182 0.249505 O\n0.372022 0.244156 0.750623 O\n0.884445 0.244156 0.750623 O\n0.025469 0.959217 0.260155 O\n0.525561 0.959248 0.260369 O\n0.474950 0.042836 0.743356 O\n0.975570 0.042836 0.743356 O\n0.777500 0.165999 0.971000 O\n0.278485 0.165857 0.972828 O\n0.721985 0.836539 0.030042 O\n0.221519 0.836539 0.030042 O\n0.500750 0.431647 0.683147 O\n0.997775 0.431664 0.677213 O\n0.005100 0.563965 0.324337 O\n0.505271 0.563965 0.324337 O\n0.359346 0.925905 0.894597 O\n0.859449 0.927427 0.896325 O\n0.140180 0.075092 0.107680 O\n0.642408 0.075092 0.107680 O\n",
"nsites": 47,
"nelements": 4,
"elements": [
"Na",
"Ca",
"V",
"O"
],
"chemical_system": "Ca-Na-O-V",
"density": 2.700610661577254,
"density_atomic": 0.06320677551516846,
"volume": 743.5911675121107,
"volume_molar": 9.527682295001423,
"formula_full": "Na2 Ca1 V12 O32",
"formula_reduced": "Na2CaV12O32",
"formula_anonymous": "AB2C12D32",
"energy": -380.39209447,
"energy_per_atom": -8.09344881851064,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.00809447,
"band_gap": 0.0784,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.832000Z",
"spacegroup": 8
},
{
"id": "mp-1245232",
"created_at": "2022-09-04T14:39:37.275379Z",
"structure_string": "Mg40 O40\n1.0\n9.330183 0.097586 0.043353\n0.062340 10.544462 -0.667507\n0.056820 -0.669235 9.959193\nMg O\n40 40\ndirect\n0.704092 0.863231 0.876814 Mg\n0.287386 0.547372 0.655937 Mg\n0.879131 0.529228 0.097298 Mg\n0.613693 0.740578 0.594973 Mg\n0.398591 0.721363 0.388598 Mg\n0.245298 0.757102 0.068118 Mg\n0.575150 0.085682 0.858895 Mg\n0.584962 0.515140 0.844999 Mg\n0.019106 0.471444 0.515620 Mg\n0.817039 0.948212 0.601944 Mg\n0.473931 0.282918 0.650957 Mg\n0.061723 0.834490 0.460648 Mg\n0.841551 0.632503 0.743607 Mg\n0.108992 0.004251 0.229193 Mg\n0.095805 0.571753 0.886473 Mg\n0.906299 0.785402 0.087569 Mg\n0.913817 0.321173 0.278548 Mg\n0.779440 0.077320 0.124934 Mg\n0.783618 0.278217 0.909999 Mg\n0.463159 0.960600 0.589498 Mg\n0.949149 0.122587 0.417704 Mg\n0.551621 0.147775 0.385184 Mg\n0.466417 0.916550 0.136921 Mg\n0.355661 0.389443 0.969941 Mg\n0.773460 0.241987 0.607068 Mg\n0.550884 0.285209 0.130920 Mg\n0.131151 0.571213 0.237684 Mg\n0.417163 0.793346 0.799435 Mg\n0.230971 0.231485 0.128382 Mg\n0.240255 0.223415 0.420142 Mg\n0.590544 0.479873 0.517773 Mg\n0.358412 0.428730 0.327899 Mg\n0.067042 0.306511 0.847406 Mg\n0.802095 0.639509 0.369759 Mg\n0.182968 0.046382 0.628312 Mg\n0.091448 0.788221 0.766508 Mg\n0.561083 0.605706 0.161474 Mg\n0.724826 0.910878 0.338754 Mg\n0.301494 0.035672 0.935524 Mg\n0.967317 0.055963 0.848843 Mg\n0.775247 0.053789 0.929695 O\n0.401815 0.242228 0.278610 O\n0.899865 0.448252 0.909293 O\n0.612766 0.026371 0.226623 O\n0.403266 0.706768 0.604063 O\n0.522570 0.545123 0.344099 O\n0.549995 0.849724 0.434560 O\n0.856990 0.810235 0.448382 O\n0.189005 0.706718 0.371712 O\n0.908456 0.785850 0.885658 O\n0.254093 0.949765 0.100190 O\n0.061536 0.652021 0.082232 O\n0.120397 0.014576 0.435478 O\n0.252260 0.425373 0.151874 O\n0.082929 0.193504 0.265370 O\n0.943994 0.503344 0.290298 O\n0.314551 0.960905 0.741168 O\n0.629013 0.243351 0.775084 O\n0.473754 0.467308 0.688371 O\n0.417744 0.200582 0.988132 O\n0.122381 0.157014 0.950001 O\n0.504809 0.926132 0.943730 O\n0.418794 0.739458 0.170710 O\n0.908321 0.953123 0.202476 O\n0.639791 0.685002 0.811385 O\n0.609280 0.298555 0.497438 O\n0.018292 0.931915 0.676371 O\n0.763504 0.071040 0.480302 O\n0.551882 0.453744 0.021030 O\n0.049444 0.601104 0.683643 O\n0.757910 0.678200 0.173231 O\n0.220860 0.422248 0.831690 O\n0.768544 0.271677 0.131712 O\n0.638230 0.921644 0.699538 O\n0.757507 0.590833 0.554945 O\n0.227441 0.417893 0.483577 O\n0.245531 0.713117 0.869955 O\n0.368458 0.133827 0.550880 O\n0.928653 0.200554 0.743443 O\n0.921832 0.306449 0.478848 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Mg",
"O"
],
"chemical_system": "Mg-O",
"density": 2.7441963282704194,
"density_atomic": 0.0820056200694249,
"volume": 975.5428948927284,
"volume_molar": 7.34357078807737,
"formula_full": "Mg40 O40",
"formula_reduced": "MgO",
"formula_anonymous": "AB",
"energy": -480.47408819,
"energy_per_atom": -6.005926102375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -452.99408819,
"band_gap": 1.8877,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.840000Z",
"spacegroup": 1
},
{
"id": "mp-1192990",
"created_at": "2022-09-04T14:39:37.281351Z",
"structure_string": "C8 Se4 N4 Cl4 O8\n1.0\n13.550595 0.000000 0.000000\n0.000000 8.122312 0.000000\n0.000000 3.934088 7.127453\nC Se N Cl O\n8 4 4 4 8\ndirect\n0.629203 0.204349 0.432865 C\n0.129203 0.295651 0.567135 C\n0.370797 0.795651 0.567135 C\n0.870797 0.704349 0.432865 C\n0.654541 0.216539 0.598251 C\n0.154541 0.283461 0.401749 C\n0.345459 0.783461 0.401749 C\n0.845459 0.716539 0.598251 C\n0.554922 0.432365 0.210870 Se\n0.054922 0.067635 0.789130 Se\n0.445078 0.567635 0.789130 Se\n0.945078 0.932365 0.210870 Se\n0.675638 0.230749 0.730133 N\n0.175638 0.269251 0.269867 N\n0.324362 0.769251 0.269867 N\n0.824362 0.730749 0.730133 N\n0.866248 0.179793 0.199729 Cl\n0.366248 0.320207 0.800271 Cl\n0.133752 0.820207 0.800271 Cl\n0.633752 0.679793 0.199729 Cl\n0.636747 0.067161 0.412575 O\n0.136747 0.432839 0.587425 O\n0.363253 0.932839 0.587425 O\n0.863253 0.567161 0.412575 O\n0.446725 0.414507 0.310685 O\n0.946725 0.085493 0.689315 O\n0.553275 0.585493 0.689315 O\n0.053275 0.914507 0.310685 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"C",
"Se",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-Se",
"density": 1.5616782850505482,
"density_atomic": 0.035693212370869296,
"volume": 784.4628751558365,
"volume_molar": 16.87194948279555,
"formula_full": "C8 Se4 N4 Cl4 O8",
"formula_reduced": "C2SeNClO2",
"formula_anonymous": "ABCD2E2",
"energy": -177.50664153000002,
"energy_per_atom": -6.339522911785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.11064153,
"band_gap": 1.9036,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.043000Z",
"spacegroup": 14
},
{
"id": "mp-556993",
"created_at": "2022-09-04T14:39:37.283213Z",
"structure_string": "Ni4 Bi4 P4 O20\n1.0\n5.248549 -0.012264 0.000001\n-2.173515 6.973628 0.000001\n0.000003 0.000003 11.313724\nNi Bi P O\n4 4 4 20\ndirect\n0.869439 0.314741 0.421048 Ni\n0.630561 0.185259 0.921048 Ni\n0.130532 0.685252 0.578976 Ni\n0.369471 0.814748 0.078976 Ni\n0.114351 0.189433 0.101385 Bi\n0.385648 0.310567 0.601385 Bi\n0.885652 0.810571 0.898613 Bi\n0.614348 0.689430 0.398613 Bi\n0.282845 0.475926 0.848108 P\n0.782860 0.975945 0.651890 P\n0.717141 0.524055 0.151890 P\n0.217154 0.024074 0.348108 P\n0.242770 0.484916 0.474840 O\n0.257230 0.015084 0.974840 O\n0.757270 0.515137 0.525160 O\n0.742730 0.984864 0.025160 O\n0.190433 0.512545 0.721692 O\n0.309566 0.987455 0.221692 O\n0.809553 0.487470 0.278291 O\n0.690447 0.012530 0.778292 O\n0.487491 0.615481 0.172820 O\n0.987496 0.115447 0.327165 O\n0.512503 0.384553 0.827165 O\n0.012508 0.884519 0.672820 O\n0.452178 0.160908 0.418463 O\n0.952197 0.660929 0.081540 O\n0.547802 0.839070 0.581539 O\n0.047822 0.339092 0.918463 O\n0.392626 0.667288 0.917377 O\n0.107375 0.832712 0.417377 O\n0.892644 0.167274 0.582632 O\n0.607356 0.332726 0.082632 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ni",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Ni-O-P",
"density": 6.077900724692142,
"density_atomic": 0.07733262774718194,
"volume": 413.79687891397305,
"volume_molar": 7.7873220339644424,
"formula_full": "Ni4 Bi4 P4 O20",
"formula_reduced": "NiBiPO5",
"formula_anonymous": "ABCD5",
"energy": -227.07160779,
"energy_per_atom": -7.0959877434375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.16760779,
"band_gap": 3.8528,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.751000Z",
"spacegroup": 14
},
{
"id": "mp-686718",
"created_at": "2022-09-04T14:39:37.290915Z",
"structure_string": "Sr5 Al11 Tl1 Si13 O48\n1.0\n12.323237 0.000000 0.000000\n-0.138624 12.417919 0.000000\n-0.028531 -0.126694 12.502095\nSr Al Tl Si O\n5 11 1 13 48\ndirect\n0.218132 0.769290 0.777000 Sr\n0.208436 0.208826 0.227309 Sr\n0.796276 0.203013 0.235587 Sr\n0.205888 0.794567 0.237441 Sr\n0.853050 0.860629 0.130642 Sr\n0.994923 0.618050 0.810100 Al\n0.186908 0.013387 0.390648 Al\n0.001620 0.190855 0.393510 Al\n0.992585 0.814992 0.380272 Al\n0.810331 0.987441 0.379696 Al\n0.624497 0.008346 0.172922 Al\n0.996625 0.365671 0.173596 Al\n0.001012 0.626579 0.177860 Al\n0.364154 0.002973 0.174406 Al\n0.810757 0.625965 0.000966 Al\n0.369467 0.815973 0.998493 Al\n0.756700 0.681788 0.316047 Tl\n0.184681 0.370800 0.992506 Si\n0.624722 0.189259 0.987999 Si\n0.622958 0.000284 0.812223 Si\n0.996103 0.370805 0.814953 Si\n0.371391 0.002642 0.814928 Si\n0.183528 0.006169 0.629281 Si\n0.993572 0.182350 0.635290 Si\n0.995662 0.818742 0.633842 Si\n0.813971 0.991893 0.633846 Si\n0.371212 0.189250 0.989540 Si\n0.810925 0.370843 0.994308 Si\n0.187113 0.619925 0.990378 Si\n0.626306 0.820263 0.992276 Si\n0.292119 0.293924 0.983342 O\n0.228787 0.495473 0.006311 O\n0.704122 0.292496 0.976208 O\n0.288850 0.702029 0.970550 O\n0.503453 0.781292 0.005988 O\n0.710548 0.723343 0.994437 O\n0.353398 0.112906 0.883514 O\n0.108071 0.359033 0.887765 O\n0.640210 0.109040 0.884972 O\n0.123830 0.631331 0.876561 O\n0.890849 0.353352 0.892229 O\n0.342832 0.893299 0.881530 O\n0.900630 0.654030 0.901389 O\n0.642209 0.894414 0.884587 O\n0.495700 0.999279 0.767826 O\n0.992552 0.486456 0.757709 O\n0.278671 0.996636 0.721529 O\n0.997273 0.269101 0.732557 O\n0.709388 0.000062 0.714726 O\n0.024565 0.721819 0.715596 O\n0.106344 0.110192 0.646494 O\n0.889017 0.100433 0.651768 O\n0.110254 0.893816 0.651543 O\n0.890128 0.888970 0.669655 O\n0.985868 0.243342 0.522549 O\n0.769666 0.974957 0.512918 O\n0.982558 0.775312 0.512928 O\n0.245091 0.998079 0.517350 O\n0.131898 0.140969 0.383349 O\n0.898358 0.097241 0.364991 O\n0.101375 0.903392 0.362589 O\n0.863920 0.860886 0.332389 O\n0.269648 0.015771 0.276779 O\n0.726582 0.017575 0.269419 O\n0.994000 0.270430 0.276001 O\n0.025781 0.720064 0.281277 O\n0.495276 0.000525 0.215947 O\n0.999275 0.495895 0.215921 O\n0.336588 0.123533 0.097219 O\n0.657830 0.128771 0.099127 O\n0.119967 0.333455 0.101181 O\n0.875330 0.327040 0.101848 O\n0.119018 0.660500 0.096135 O\n0.872620 0.670366 0.127815 O\n0.319517 0.882556 0.110385 O\n0.667539 0.897616 0.093935 O\n0.497890 0.229900 0.993195 O\n0.769501 0.491926 0.011703 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Tl",
"Si",
"O"
],
"chemical_system": "Al-O-Si-Sr-Tl",
"density": 1.7986989999587204,
"density_atomic": 0.04076976277403844,
"volume": 1913.1825817163992,
"volume_molar": 14.771095905995333,
"formula_full": "Sr5 Al11 Tl1 Si13 O48",
"formula_reduced": "Sr5Al11TlSi13O48",
"formula_anonymous": "AB5C11D13E48",
"energy": -612.80300605,
"energy_per_atom": -7.85644879551282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.82700605,
"band_gap": 2.958,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.357000Z",
"spacegroup": 1
},
{
"id": "mp-757203",
"created_at": "2022-09-04T14:39:34.412323Z",
"structure_string": "Na2 P2 H8 S2 O16\n1.0\n6.845333 0.000000 0.000000\n0.000000 5.472811 0.000000\n0.000000 0.833503 8.781412\nNa P H S O\n2 2 8 2 16\ndirect\n0.860416 0.986967 0.445727 Na\n0.360416 0.013033 0.554273 Na\n0.119549 0.881534 0.878323 P\n0.619549 0.118466 0.121677 P\n0.503873 0.913023 0.931478 H\n0.419834 0.845965 0.249161 H\n0.914023 0.571779 0.861188 H\n0.389873 0.548309 0.778090 H\n0.889873 0.451691 0.221910 H\n0.414023 0.428221 0.138812 H\n0.919834 0.154035 0.750839 H\n0.003873 0.086977 0.068522 H\n0.136040 0.541378 0.361354 S\n0.636040 0.458622 0.638646 S\n0.628061 0.948179 0.989788 O\n0.512072 0.986101 0.265689 O\n0.327316 0.824449 0.831859 O\n0.634034 0.715359 0.577673 O\n0.003600 0.645029 0.935615 O\n0.139292 0.720288 0.474473 O\n0.934386 0.596786 0.277216 O\n0.294509 0.595372 0.247249 O\n0.794509 0.404628 0.752751 O\n0.434386 0.403214 0.722784 O\n0.639292 0.279712 0.525527 O\n0.503600 0.354971 0.064385 O\n0.134034 0.284641 0.422327 O\n0.827316 0.175551 0.168141 O\n0.012072 0.013899 0.734311 O\n0.128061 0.051821 0.010212 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Na",
"P",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-P-S",
"density": 2.2012873477854527,
"density_atomic": 0.0911909775007448,
"volume": 328.9799147043355,
"volume_molar": 6.603877845207674,
"formula_full": "Na2 P2 H8 S2 O16",
"formula_reduced": "NaPH4SO8",
"formula_anonymous": "ABCD4E8",
"energy": -184.78337359,
"energy_per_atom": -6.159445786333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.79137359,
"band_gap": 5.6859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.064000Z",
"spacegroup": 4
}
]
}