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=spacegroup&page=1757",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=1755",
"results": [
{
"id": "mp-1399519",
"created_at": "2022-09-04T14:46:52.602940Z",
"structure_string": "Bi2 O2 F2\n1.0\n4.014458 0.000000 0.000000\n0.000000 4.005490 0.000000\n0.000000 0.000679 5.835017\nBi O F\n2 2 2\ndirect\n0.255948 0.752096 0.282928 Bi\n0.755948 0.247904 0.717072 Bi\n0.253092 0.248754 0.501262 O\n0.753092 0.751246 0.498738 O\n0.247020 0.241979 0.001626 F\n0.747020 0.758021 0.998374 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-O",
"density": 8.635856668007383,
"density_atomic": 0.0639479393328412,
"volume": 93.82632282755407,
"volume_molar": 9.41725538434553,
"formula_full": "Bi2 O2 F2",
"formula_reduced": "BiOF",
"formula_anonymous": "ABC",
"energy": -34.788084000000005,
"energy_per_atom": -5.798014000000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.490084,
"band_gap": 2.6762,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.595000Z",
"spacegroup": 4
},
{
"id": "mp-767538",
"created_at": "2022-09-04T14:46:20.154349Z",
"structure_string": "Na2 Ce2 P2 C2 O14\n1.0\n7.043758 0.000000 0.000000\n0.000000 5.461328 0.000000\n0.000000 0.328153 9.623581\nNa Ce P C O\n2 2 2 2 14\ndirect\n0.520603 0.759995 0.791281 Na\n0.020603 0.240005 0.208719 Na\n0.231237 0.218225 0.653774 Ce\n0.731237 0.781775 0.346226 Ce\n0.736882 0.279814 0.574709 P\n0.236882 0.720186 0.425291 P\n0.267266 0.276797 0.932959 C\n0.767266 0.723203 0.067041 C\n0.745088 0.691116 0.942128 O\n0.268160 0.058595 0.874683 O\n0.285701 0.459474 0.837250 O\n0.914811 0.218335 0.662931 O\n0.558684 0.175855 0.649348 O\n0.256825 0.831969 0.572005 O\n0.716894 0.563102 0.551496 O\n0.216894 0.436898 0.448504 O\n0.756825 0.168031 0.427995 O\n0.058684 0.824145 0.350652 O\n0.414811 0.781665 0.337069 O\n0.785701 0.540526 0.162750 O\n0.768160 0.941405 0.125317 O\n0.245088 0.308884 0.057872 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Ce",
"P",
"C",
"O"
],
"chemical_system": "C-Ce-Na-O-P",
"density": 2.8535421865043396,
"density_atomic": 0.05942692897693745,
"volume": 370.2025391306661,
"volume_molar": 10.133690001610358,
"formula_full": "Na2 Ce2 P2 C2 O14",
"formula_reduced": "NaCePCO7",
"formula_anonymous": "ABCDE7",
"energy": -173.22847241,
"energy_per_atom": -7.874021473181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.61047241,
"band_gap": 0.9845,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.577000Z",
"spacegroup": 4
},
{
"id": "mp-1197880",
"created_at": "2022-09-04T14:46:20.527745Z",
"structure_string": "Er8 Ag8 S16\n1.0\n7.661856 0.000000 0.000000\n0.000000 7.660760 0.000000\n0.000000 0.019619 12.200177\nEr Ag S\n8 8 16\ndirect\n0.501752 0.747130 0.001643 Er\n0.001752 0.252870 0.998357 Er\n0.253822 0.000604 0.754570 Er\n0.753822 0.999396 0.245430 Er\n0.748224 0.497820 0.746298 Er\n0.248224 0.502180 0.253702 Er\n0.001796 0.753003 0.503189 Er\n0.501796 0.246997 0.496811 Er\n0.250369 0.502568 0.780282 Ag\n0.750369 0.497432 0.219718 Ag\n0.754280 0.997369 0.704232 Ag\n0.254280 0.002631 0.295768 Ag\n0.003656 0.751857 0.018569 Ag\n0.503656 0.248143 0.981431 Ag\n0.501357 0.744718 0.515439 Ag\n0.001357 0.255282 0.484561 Ag\n0.770143 0.017500 0.468750 S\n0.270143 0.982500 0.531250 S\n0.240019 0.486945 0.479255 S\n0.740019 0.513055 0.520745 S\n0.523477 0.728838 0.227827 S\n0.023477 0.271162 0.772173 S\n0.481545 0.728734 0.777603 S\n0.981545 0.271266 0.222397 S\n0.981851 0.768823 0.729552 S\n0.481851 0.231177 0.270448 S\n0.526204 0.225525 0.719791 S\n0.026204 0.774475 0.280209 S\n0.273632 0.021031 0.978732 S\n0.773632 0.978969 0.021268 S\n0.730872 0.478397 0.969735 S\n0.230872 0.521603 0.030265 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Er",
"Ag",
"S"
],
"chemical_system": "Ag-Er-S",
"density": 6.2935572072289165,
"density_atomic": 0.04468667122895867,
"volume": 716.0971967691069,
"volume_molar": 13.476369114953059,
"formula_full": "Er8 Ag8 S16",
"formula_reduced": "ErAgS2",
"formula_anonymous": "ABC2",
"energy": -175.32646977,
"energy_per_atom": -5.4789521803125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.27846977,
"band_gap": 1.4169,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0053306,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.953000Z",
"spacegroup": 4
},
{
"id": "mp-1222793",
"created_at": "2022-09-04T14:46:20.812636Z",
"structure_string": "Na2 Ni8 P8 O44\n1.0\n-8.344965 0.000000 2.123683\n-0.236020 0.000000 -8.540125\n0.000000 -12.360042 0.000000\nNa Ni P O\n2 8 8 44\ndirect\n0.362699 0.487103 0.187290 Na\n0.637301 0.512897 0.687290 Na\n0.296354 0.009803 0.376810 Ni\n0.703646 0.990197 0.876810 Ni\n0.711515 0.010316 0.376826 Ni\n0.288485 0.989684 0.876826 Ni\n0.199356 0.978440 0.623227 Ni\n0.800644 0.021560 0.123227 Ni\n0.787572 0.974372 0.623281 Ni\n0.212428 0.025628 0.123281 Ni\n0.549151 0.219601 0.222459 P\n0.450849 0.780399 0.722459 P\n0.542771 0.194497 0.557693 P\n0.457229 0.805503 0.057693 P\n0.952026 0.781641 0.448051 P\n0.047974 0.218359 0.948051 P\n0.954150 0.780989 0.788184 P\n0.045850 0.219011 0.288184 P\n0.110798 0.803981 0.850300 O\n0.889202 0.196019 0.350300 O\n0.391557 0.209258 0.159963 O\n0.608443 0.790742 0.659963 O\n0.825275 0.882090 0.478247 O\n0.174725 0.117910 0.978247 O\n0.373980 0.098506 0.524258 O\n0.626020 0.901494 0.024258 O\n0.085331 0.396233 0.615610 O\n0.914669 0.603767 0.115610 O\n0.920058 0.618775 0.506287 O\n0.079942 0.381225 0.006287 O\n0.266242 0.105275 0.747930 O\n0.733758 0.894725 0.247930 O\n0.222259 0.897115 0.245647 O\n0.777741 0.102885 0.745647 O\n0.890729 0.608414 0.750813 O\n0.109271 0.391586 0.250813 O\n0.552291 0.228980 0.680440 O\n0.447709 0.771020 0.180440 O\n0.520493 0.086997 0.314122 O\n0.479507 0.913003 0.814122 O\n0.978533 0.903808 0.689178 O\n0.021467 0.096192 0.189178 O\n0.440183 0.748743 0.424930 O\n0.559817 0.251257 0.924930 O\n0.597002 0.389584 0.270412 O\n0.402998 0.610416 0.770412 O\n0.395344 0.602427 0.416258 O\n0.604656 0.397573 0.916258 O\n0.053484 0.257429 0.584370 O\n0.946516 0.742571 0.084370 O\n0.941410 0.737906 0.327739 O\n0.058590 0.262094 0.827739 O\n0.581580 0.366502 0.512597 O\n0.418420 0.633498 0.012597 O\n0.665232 0.092363 0.524422 O\n0.334768 0.907637 0.024422 O\n0.682281 0.193659 0.146528 O\n0.317719 0.806341 0.646528 O\n0.119763 0.887609 0.477057 O\n0.880237 0.112391 0.977057 O\n0.820737 0.815882 0.862230 O\n0.179263 0.184118 0.362230 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Na",
"Ni",
"P",
"O"
],
"chemical_system": "Na-Ni-O-P",
"density": 2.7467094655996007,
"density_atomic": 0.06989389285013506,
"volume": 887.0589041726296,
"volume_molar": 8.616118682804721,
"formula_full": "Na2 Ni8 P8 O44",
"formula_reduced": "NaNi4(P2O11)2",
"formula_anonymous": "AB4C4D22",
"energy": -384.92085665,
"energy_per_atom": -6.208400913709678,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.50885665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.4831638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.991000Z",
"spacegroup": 4
},
{
"id": "mp-1045734",
"created_at": "2022-09-04T14:46:20.825434Z",
"structure_string": "Mg2 V4 O12\n1.0\n4.872640 0.000000 0.000000\n0.000000 5.217042 0.000000\n0.000000 0.008212 7.976321\nMg V O\n2 4 12\ndirect\n0.936706 0.310919 0.748433 Mg\n0.436706 0.689081 0.251567 Mg\n0.013754 0.761444 0.548975 V\n0.513754 0.238556 0.451025 V\n0.459570 0.237330 0.979792 V\n0.959570 0.762670 0.020208 V\n0.808593 0.048499 0.933733 O\n0.308593 0.951501 0.066267 O\n0.742835 0.533868 0.551770 O\n0.242835 0.466132 0.448230 O\n0.240338 0.480100 0.065496 O\n0.740338 0.519900 0.934504 O\n0.316525 0.943191 0.434789 O\n0.816525 0.056809 0.565211 O\n0.344919 0.230413 0.778399 O\n0.844919 0.769587 0.221601 O\n0.125638 0.723698 0.745474 O\n0.625638 0.276302 0.254526 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.6391618712297666,
"density_atomic": 0.08877306660634038,
"volume": 202.76420189267628,
"volume_molar": 6.783747582704194,
"formula_full": "Mg2 V4 O12",
"formula_reduced": "MgV2O6",
"formula_anonymous": "AB2C6",
"energy": -142.6878616,
"energy_per_atom": -7.927103422222221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.6438616,
"band_gap": 1.722,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.558000Z",
"spacegroup": 4
},
{
"id": "mp-1228528",
"created_at": "2022-09-04T14:46:20.933091Z",
"structure_string": "Ba4 Nb2 P4 O18 F2\n1.0\n7.283218 0.000000 0.000000\n0.000000 7.195165 0.000000\n0.000000 0.191612 9.161460\nBa Nb P O F\n4 2 4 18 2\ndirect\n0.636045 0.328966 0.567614 Ba\n0.136045 0.671034 0.432386 Ba\n0.359825 0.671906 0.928171 Ba\n0.859825 0.328094 0.071829 Ba\n0.493774 0.976440 0.248504 Nb\n0.993774 0.023560 0.751496 Nb\n0.644271 0.805000 0.573375 P\n0.144271 0.195000 0.426625 P\n0.356533 0.195793 0.927038 P\n0.856533 0.804207 0.072962 P\n0.281143 0.322726 0.500672 O\n0.781143 0.677274 0.499328 O\n0.718461 0.677293 0.999466 O\n0.218461 0.322707 0.000534 O\n0.566101 0.957981 0.462022 O\n0.066101 0.042019 0.537978 O\n0.435342 0.044676 0.038506 O\n0.935342 0.955324 0.961494 O\n0.740088 0.932304 0.688524 O\n0.240088 0.067696 0.311476 O\n0.261343 0.066868 0.811553 O\n0.761343 0.933132 0.188447 O\n0.516540 0.306504 0.859787 O\n0.016540 0.693496 0.140213 O\n0.484110 0.694074 0.640026 O\n0.984110 0.305926 0.359974 O\n0.419639 0.740153 0.232177 O\n0.919639 0.259847 0.767823 O\n0.584784 0.259902 0.268037 F\n0.084784 0.740098 0.731963 F\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ba",
"Nb",
"P",
"O",
"F"
],
"chemical_system": "Ba-F-Nb-O-P",
"density": 4.098636053427155,
"density_atomic": 0.062487406212394174,
"volume": 480.096739781937,
"volume_molar": 9.637367151279722,
"formula_full": "Ba4 Nb2 P4 O18 F2",
"formula_reduced": "Ba2NbP2O9F",
"formula_anonymous": "ABC2D2E9",
"energy": -239.45355069,
"energy_per_atom": -7.981785023,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.16355069,
"band_gap": 2.9847,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.127000Z",
"spacegroup": 4
},
{
"id": "mp-17605",
"created_at": "2022-09-04T14:46:20.969405Z",
"structure_string": "Cs2 Nd2 P8 O24\n1.0\n9.316770 0.000000 0.000000\n0.000000 7.231096 0.000000\n0.000000 1.486860 8.788405\nCs Nd P O\n2 2 8 24\ndirect\n0.827210 0.169280 0.826591 Cs\n0.327210 0.830720 0.173409 Cs\n0.992474 0.299859 0.302303 Nd\n0.492474 0.700141 0.697697 Nd\n0.918930 0.808393 0.225981 P\n0.418930 0.191607 0.774019 P\n0.717736 0.583373 0.071384 P\n0.217736 0.416627 0.928616 P\n0.601929 0.439403 0.376151 P\n0.101929 0.560597 0.623849 P\n0.364967 0.144606 0.457869 P\n0.864967 0.855394 0.542131 P\n0.029397 0.656251 0.231584 O\n0.529397 0.343749 0.768416 O\n0.963074 0.010328 0.182874 O\n0.463074 0.989672 0.817126 O\n0.791373 0.776006 0.109920 O\n0.291373 0.223994 0.890080 O\n0.823626 0.424487 0.092548 O\n0.323626 0.575513 0.907452 O\n0.144760 0.360845 0.077460 O\n0.644760 0.639155 0.922540 O\n0.593474 0.547335 0.200157 O\n0.093474 0.452665 0.799843 O\n0.833048 0.775912 0.386413 O\n0.333048 0.224088 0.613587 O\n0.936805 0.042988 0.507276 O\n0.436805 0.957012 0.492724 O\n0.229271 0.161766 0.367081 O\n0.729271 0.838234 0.632919 O\n0.977853 0.712128 0.636686 O\n0.477853 0.287872 0.363314 O\n0.245622 0.651874 0.593919 O\n0.745622 0.348126 0.406081 O\n0.047852 0.425022 0.527276 O\n0.547852 0.574978 0.472724 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cs",
"Nd",
"P",
"O"
],
"chemical_system": "Cs-Nd-O-P",
"density": 3.3264429090868584,
"density_atomic": 0.060802710041149496,
"volume": 592.0788723995403,
"volume_molar": 9.90439530725586,
"formula_full": "Cs2 Nd2 P8 O24",
"formula_reduced": "CsNd(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -278.62952487,
"energy_per_atom": -7.739709024166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.14152487,
"band_gap": 5.3244,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.117000Z",
"spacegroup": 4
},
{
"id": "mp-26638",
"created_at": "2022-09-04T14:46:21.100402Z",
"structure_string": "Mo6 P8 O32\n1.0\n7.920946 0.000000 0.000000\n0.000000 7.798041 0.000000\n0.000000 0.880603 10.436714\nMo P O\n6 8 32\ndirect\n0.008396 0.762518 0.126262 Mo\n0.974372 0.764929 0.634928 Mo\n0.508396 0.237482 0.873738 Mo\n0.474372 0.235071 0.365072 Mo\n0.865977 0.355486 0.319363 Mo\n0.365977 0.644514 0.680637 Mo\n0.171374 0.544295 0.905688 P\n0.704534 0.442955 0.605518 P\n0.671374 0.455705 0.094312 P\n0.297574 0.047568 0.644808 P\n0.319432 0.038703 0.135428 P\n0.819432 0.961297 0.864572 P\n0.204534 0.557045 0.394482 P\n0.797574 0.952432 0.355192 P\n0.367013 0.173340 0.018723 O\n0.867013 0.826660 0.981277 O\n0.858790 0.841358 0.474682 O\n0.822266 0.845371 0.241055 O\n0.444251 0.901859 0.164376 O\n0.806133 0.829801 0.751290 O\n0.138855 0.680048 0.780370 O\n0.143143 0.691657 0.290706 O\n0.205678 0.647027 0.528197 O\n0.573331 0.589249 0.585492 O\n0.189622 0.661342 0.017099 O\n0.557888 0.603492 0.078548 O\n0.878669 0.517227 0.628922 O\n0.363714 0.496922 0.848610 O\n0.863714 0.503078 0.151390 O\n0.378669 0.482773 0.371078 O\n0.073331 0.410751 0.414508 O\n0.705678 0.352973 0.471803 O\n0.057888 0.396508 0.921452 O\n0.630652 0.013013 0.885358 O\n0.643143 0.308343 0.709294 O\n0.638855 0.319952 0.219630 O\n0.358790 0.158642 0.525318 O\n0.689622 0.338658 0.982901 O\n0.322266 0.154629 0.758945 O\n0.944251 0.098141 0.835624 O\n0.306133 0.170199 0.248710 O\n0.920193 0.114931 0.336456 O\n0.617203 0.013437 0.378060 O\n0.117203 0.986563 0.621940 O\n0.130652 0.986987 0.114642 O\n0.420193 0.885069 0.663544 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.4398354155240525,
"density_atomic": 0.07135616192030622,
"volume": 644.6535066078088,
"volume_molar": 8.439552517869162,
"formula_full": "Mo6 P8 O32",
"formula_reduced": "Mo3(PO4)4",
"formula_anonymous": "A3B4C16",
"energy": -371.67777539,
"energy_per_atom": -8.079951638913045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.48177539,
"band_gap": 1.5427,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.353000Z",
"spacegroup": 4
},
{
"id": "mp-780110",
"created_at": "2022-09-04T14:46:21.663538Z",
"structure_string": "Li4 V4 P8 H4 O32\n1.0\n7.998379 0.000000 0.000000\n0.000000 7.750066 0.000000\n0.000000 3.586160 9.032682\nLi V P H O\n4 4 8 4 32\ndirect\n0.868277 0.102568 0.779530 Li\n0.629684 0.602022 0.774592 Li\n0.368277 0.897432 0.220470 Li\n0.129684 0.397978 0.225408 Li\n0.489993 0.242530 0.749043 V\n0.009199 0.748501 0.747230 V\n0.509199 0.251499 0.252770 V\n0.989993 0.757470 0.250957 V\n0.149171 0.018965 0.933021 P\n0.346047 0.513744 0.933601 P\n0.653538 0.982755 0.568028 P\n0.153538 0.017245 0.431972 P\n0.844122 0.488432 0.566897 P\n0.344122 0.511568 0.433103 P\n0.649171 0.981035 0.066979 P\n0.846047 0.486256 0.066399 P\n0.492262 0.741716 0.991562 H\n0.493525 0.740394 0.491220 H\n0.993525 0.259606 0.508780 H\n0.992262 0.258284 0.008438 H\n0.040993 0.189682 0.907211 O\n0.669240 0.107475 0.901137 O\n0.324426 0.067365 0.864341 O\n0.051783 0.902838 0.855080 O\n0.455056 0.688983 0.905494 O\n0.827575 0.606788 0.900365 O\n0.173305 0.567327 0.862849 O\n0.447425 0.403418 0.855175 O\n0.552878 0.100877 0.643412 O\n0.823750 0.940478 0.649533 O\n0.171009 0.889775 0.596214 O\n0.562519 0.801383 0.591380 O\n0.945204 0.603495 0.641822 O\n0.676126 0.438083 0.649649 O\n0.062519 0.198617 0.408620 O\n0.671009 0.110225 0.403786 O\n0.327878 0.391439 0.597734 O\n0.937164 0.302866 0.593776 O\n0.323750 0.059522 0.350467 O\n0.052878 0.899123 0.356588 O\n0.437164 0.697134 0.406224 O\n0.827878 0.608561 0.402266 O\n0.176126 0.561917 0.350351 O\n0.445204 0.396505 0.358178 O\n0.551783 0.097162 0.144920 O\n0.824426 0.932635 0.135659 O\n0.169240 0.892525 0.098863 O\n0.540993 0.810318 0.092789 O\n0.947425 0.596582 0.144825 O\n0.673305 0.432673 0.137151 O\n0.327575 0.393212 0.099635 O\n0.955056 0.311017 0.094506 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.9518429632317327,
"density_atomic": 0.09287081195407776,
"volume": 559.91757696393,
"volume_molar": 6.484427812451768,
"formula_full": "Li4 V4 P8 H4 O32",
"formula_reduced": "LiVP2HO8",
"formula_anonymous": "ABCD2E8",
"energy": -388.29291892,
"energy_per_atom": -7.467171517692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.50891892,
"band_gap": 1.0787,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.000283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.768000Z",
"spacegroup": 4
},
{
"id": "mp-757113",
"created_at": "2022-09-04T14:46:21.670562Z",
"structure_string": "Li4 Si6 Ni2 O16\n1.0\n8.448876 0.000000 0.000000\n0.000000 6.328590 0.000000\n0.000000 1.781096 6.405199\nLi Si Ni O\n4 6 2 16\ndirect\n0.699080 0.855846 0.745664 Li\n0.186596 0.561678 0.473639 Li\n0.686596 0.438322 0.526361 Li\n0.199080 0.144154 0.254336 Li\n0.480909 0.414732 0.971260 Si\n0.811278 0.233237 0.911329 Si\n0.335532 0.166253 0.703311 Si\n0.835532 0.833747 0.296689 Si\n0.311278 0.766763 0.088671 Si\n0.980909 0.585268 0.028740 Si\n0.010702 0.026256 0.621102 Ni\n0.510702 0.973744 0.378898 Ni\n0.259018 0.994066 0.916674 O\n0.966234 0.334459 0.002812 O\n0.665430 0.410434 0.891624 O\n0.930935 0.765347 0.822018 O\n0.371570 0.398331 0.768829 O\n0.835629 0.207063 0.679167 O\n0.497600 0.070996 0.633360 O\n0.194337 0.230272 0.529938 O\n0.694337 0.769728 0.470062 O\n0.997600 0.929004 0.366640 O\n0.335629 0.792937 0.320833 O\n0.871570 0.601669 0.231171 O\n0.430935 0.234653 0.177982 O\n0.165430 0.589566 0.108376 O\n0.466234 0.665541 0.997188 O\n0.759018 0.005934 0.083326 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.7619885708795073,
"density_atomic": 0.08175597595851636,
"volume": 342.48260964076104,
"volume_molar": 7.365994582531414,
"formula_full": "Li4 Si6 Ni2 O16",
"formula_reduced": "Li2Si3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -207.47052039,
"energy_per_atom": -7.4096614425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.39652039,
"band_gap": 3.5043999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.013000Z",
"spacegroup": 4
},
{
"id": "mp-780126",
"created_at": "2022-09-04T14:46:21.797829Z",
"structure_string": "Li18 Mn6 Si12 O42\n1.0\n13.046815 0.000000 0.000000\n0.000000 8.537418 0.000000\n0.000000 4.102891 7.549358\nLi Mn Si O\n18 6 12 42\ndirect\n0.100592 0.027357 0.661436 Li\n0.435742 0.027691 0.664971 Li\n0.782136 0.331197 0.343552 Li\n0.266514 0.339147 0.319178 Li\n0.536073 0.998920 0.001633 Li\n0.036073 0.001080 0.998367 Li\n0.432439 0.313684 0.016948 Li\n0.105170 0.311472 0.019002 Li\n0.100097 0.668823 0.303667 Li\n0.435241 0.670135 0.303572 Li\n0.935241 0.329865 0.696428 Li\n0.600097 0.331177 0.696333 Li\n0.605170 0.688528 0.980998 Li\n0.932439 0.686316 0.983052 Li\n0.766514 0.660853 0.680822 Li\n0.282136 0.668803 0.656448 Li\n0.935742 0.972309 0.335029 Li\n0.600592 0.972643 0.338564 Li\n0.768814 0.017460 0.973872 Mn\n0.268814 0.982540 0.026128 Mn\n0.491338 0.335042 0.331879 Mn\n0.043564 0.336008 0.331861 Mn\n0.543564 0.663992 0.668139 Mn\n0.991338 0.664958 0.668121 Mn\n0.653834 0.022323 0.652497 Si\n0.879299 0.020849 0.652296 Si\n0.878892 0.325957 0.032432 Si\n0.656584 0.324605 0.034420 Si\n0.881201 0.653450 0.328697 Si\n0.653565 0.648662 0.329045 Si\n0.153565 0.351338 0.670955 Si\n0.381201 0.346550 0.671303 Si\n0.156584 0.675395 0.965580 Si\n0.378892 0.674043 0.967568 Si\n0.379299 0.979151 0.347704 Si\n0.153834 0.977677 0.347503 Si\n0.151083 0.137690 0.792284 O\n0.379078 0.137947 0.789940 O\n0.766896 0.121632 0.569496 O\n0.962588 0.182279 0.578370 O\n0.570618 0.180526 0.582874 O\n0.396622 0.127715 0.414361 O\n0.140652 0.126521 0.414151 O\n0.161053 0.073063 0.130242 O\n0.135799 0.421253 0.456737 O\n0.371035 0.079638 0.128554 O\n0.398163 0.422600 0.455482 O\n0.966295 0.245577 0.191174 O\n0.567747 0.243119 0.189877 O\n0.768090 0.293591 0.142978 O\n0.657866 0.199696 0.935724 O\n0.767318 0.564274 0.316992 O\n0.875352 0.204136 0.931697 O\n0.569847 0.561000 0.246135 O\n0.963588 0.565902 0.246163 O\n0.388182 0.466314 0.106524 O\n0.144493 0.468230 0.106894 O\n0.644493 0.531770 0.893106 O\n0.888182 0.533686 0.893476 O\n0.463588 0.434098 0.753837 O\n0.069847 0.439000 0.753865 O\n0.375352 0.795864 0.068303 O\n0.267318 0.435726 0.683008 O\n0.157866 0.800304 0.064276 O\n0.268090 0.706409 0.857022 O\n0.067747 0.756881 0.810123 O\n0.466295 0.754423 0.808826 O\n0.898163 0.577400 0.544518 O\n0.871035 0.920362 0.871446 O\n0.635799 0.578747 0.543263 O\n0.661053 0.926937 0.869758 O\n0.640652 0.873479 0.585849 O\n0.896622 0.872285 0.585639 O\n0.070618 0.819474 0.417126 O\n0.462588 0.817721 0.421630 O\n0.266896 0.878368 0.430504 O\n0.879078 0.862053 0.210060 O\n0.651083 0.862310 0.207716 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.8901518175430967,
"density_atomic": 0.0927584605592603,
"volume": 840.8936449540189,
"volume_molar": 6.49228191551611,
"formula_full": "Li18 Mn6 Si12 O42",
"formula_reduced": "Li3MnSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -573.3922927799999,
"energy_per_atom": -7.35118324076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.53029278,
"band_gap": 0.9668,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0028129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.682000Z",
"spacegroup": 4
},
{
"id": "mp-1199297",
"created_at": "2022-09-04T14:46:22.576497Z",
"structure_string": "Ho8 Ag8 S16\n1.0\n7.638953 0.000000 0.000000\n0.000000 7.633094 0.000000\n0.000000 0.015778 12.496288\nHo Ag S\n8 8 16\ndirect\n0.498303 0.254642 0.003757 Ho\n0.998303 0.745358 0.996243 Ho\n0.745606 0.998073 0.753662 Ho\n0.245606 0.001927 0.246338 Ho\n0.253533 0.498066 0.746626 Ho\n0.753533 0.501934 0.253374 Ho\n0.000825 0.245756 0.504171 Ho\n0.500825 0.754244 0.495829 Ho\n0.736954 0.508197 0.761468 Ag\n0.236954 0.491803 0.238532 Ag\n0.243917 0.999859 0.730431 Ag\n0.743917 0.000141 0.269569 Ag\n0.996734 0.248377 0.021098 Ag\n0.496734 0.751623 0.978902 Ag\n0.490039 0.243565 0.522816 Ag\n0.990039 0.756435 0.477184 Ag\n0.228890 0.979251 0.464603 S\n0.728890 0.020749 0.535397 S\n0.767571 0.517276 0.474744 S\n0.267571 0.482724 0.525256 S\n0.476723 0.273409 0.224248 S\n0.976723 0.726591 0.775752 S\n0.519921 0.270014 0.784876 S\n0.019921 0.729986 0.215124 S\n0.017152 0.230545 0.724135 S\n0.517152 0.769455 0.275865 S\n0.474215 0.772962 0.714670 S\n0.974215 0.227038 0.285330 S\n0.729043 0.980809 0.974017 S\n0.229043 0.019191 0.025983 S\n0.268174 0.519953 0.964854 S\n0.768174 0.480047 0.035146 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ho",
"Ag",
"S"
],
"chemical_system": "Ag-Ho-S",
"density": 6.142729402493472,
"density_atomic": 0.043917185906601396,
"volume": 728.6441364447701,
"volume_molar": 13.712492355059535,
"formula_full": "Ho8 Ag8 S16",
"formula_reduced": "HoAgS2",
"formula_anonymous": "ABC2",
"energy": -175.52429787,
"energy_per_atom": -5.4851343084375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.47629787,
"band_gap": 1.5202,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0090214,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.108000Z",
"spacegroup": 4
}
]
}