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=total_magnetization&page=11491",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=11489",
"results": [
{
"id": "mp-505669",
"created_at": "2022-09-04T14:40:43.903264Z",
"structure_string": "La8 Co8 O20\n1.0\n5.458418 0.000000 0.000000\n0.000000 5.846591 0.000000\n0.000000 0.000000 15.792313\nLa Co O\n8 8 20\ndirect\n0.999529 0.477017 0.610247 La\n0.499529 0.022983 0.889753 La\n0.000471 0.522983 0.110247 La\n0.500471 0.977017 0.389753 La\n0.000471 0.522983 0.389753 La\n0.500471 0.977017 0.110247 La\n0.999529 0.477017 0.889753 La\n0.499529 0.022983 0.610247 La\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.453751 0.561339 0.750000 Co\n0.953751 0.938661 0.750000 Co\n0.546249 0.438661 0.250000 Co\n0.046249 0.061339 0.250000 Co\n0.744676 0.245430 0.481992 O\n0.244676 0.254570 0.018008 O\n0.255324 0.754570 0.981992 O\n0.755324 0.745430 0.518008 O\n0.255324 0.754570 0.518008 O\n0.755324 0.745430 0.981992 O\n0.744676 0.245430 0.018008 O\n0.244676 0.254570 0.481992 O\n0.520044 0.414938 0.641080 O\n0.020044 0.085062 0.858920 O\n0.479956 0.585062 0.141080 O\n0.979956 0.914938 0.358920 O\n0.479956 0.585062 0.358920 O\n0.979956 0.914938 0.141080 O\n0.520044 0.414938 0.858920 O\n0.020044 0.085062 0.641080 O\n0.076566 0.616093 0.750000 O\n0.576566 0.883907 0.750000 O\n0.923434 0.383907 0.250000 O\n0.423434 0.116093 0.250000 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"La",
"Co",
"O"
],
"chemical_system": "Co-La-O",
"density": 6.269076316835466,
"density_atomic": 0.07143108610757076,
"volume": 503.9822570496302,
"volume_molar": 8.4307002569316,
"formula_full": "La8 Co8 O20",
"formula_reduced": "La2Co2O5",
"formula_anonymous": "A2B2C5",
"energy": -291.05831955,
"energy_per_atom": -8.084953320833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.21431955,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0024306,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.300000Z",
"spacegroup": 62
},
{
"id": "mp-1226371",
"created_at": "2022-09-04T14:43:39.849475Z",
"structure_string": "Cr8 Se12\n1.0\n6.965393 0.000000 0.000000\n-2.035964 -7.001954 0.000000\n-2.113589 0.478568 -8.303459\nCr Se\n8 12\ndirect\n0.829373 0.328847 0.328978 Cr\n0.170627 0.671153 0.671022 Cr\n0.524730 0.747720 0.499237 Cr\n0.848268 0.073667 0.841864 Cr\n0.180855 0.404807 0.154547 Cr\n0.475270 0.252280 0.500763 Cr\n0.819145 0.595193 0.845453 Cr\n0.151732 0.926333 0.158136 Cr\n0.539381 0.020532 0.309442 Se\n0.876618 0.349176 0.641090 Se\n0.207946 0.683594 0.973737 Se\n0.460619 0.979468 0.690558 Se\n0.792054 0.316406 0.026263 Se\n0.123382 0.650824 0.358910 Se\n0.442342 0.489377 0.696114 Se\n0.777423 0.821594 0.031533 Se\n0.102533 0.149275 0.357287 Se\n0.557658 0.510623 0.303886 Se\n0.897467 0.850725 0.642713 Se\n0.222577 0.178406 0.968467 Se\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Cr",
"Se"
],
"chemical_system": "Cr-Se",
"density": 5.590835940458494,
"density_atomic": 0.04938625240066988,
"volume": 404.9709995757588,
"volume_molar": 12.1939618158156,
"formula_full": "Cr8 Se12",
"formula_reduced": "Cr2Se3",
"formula_anonymous": "A2B3",
"energy": -135.28863926,
"energy_per_atom": -6.764431963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.62463926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0024365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.024000Z",
"spacegroup": 2
},
{
"id": "mp-1205149",
"created_at": "2022-09-04T14:41:33.862583Z",
"structure_string": "Fe6 P8 H24 N4 O32\n1.0\n0.000000 -8.346819 0.000000\n-9.359142 0.000000 1.599441\n0.006769 0.000000 -9.482487\nFe P H N O\n6 8 24 4 32\ndirect\n0.360918 0.130886 0.995340 Fe\n0.860918 0.869114 0.504660 Fe\n0.639082 0.869114 0.004660 Fe\n0.139082 0.130886 0.495340 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.799162 0.094044 0.290024 P\n0.299162 0.905956 0.209976 P\n0.200838 0.905956 0.709976 P\n0.700838 0.094044 0.790024 P\n0.052374 0.297115 0.234920 P\n0.552374 0.702885 0.265080 P\n0.947626 0.702885 0.765080 P\n0.447626 0.297115 0.734920 P\n0.528892 0.213536 0.238386 H\n0.028892 0.786464 0.261614 H\n0.471108 0.786464 0.761614 H\n0.971108 0.213536 0.738386 H\n0.482045 0.367065 0.201558 H\n0.982045 0.632935 0.298442 H\n0.517955 0.632935 0.798442 H\n0.017955 0.367065 0.701558 H\n0.711279 0.541575 0.053247 H\n0.211279 0.458425 0.446753 H\n0.288721 0.458425 0.946753 H\n0.788721 0.541575 0.553247 H\n0.709680 0.358177 0.008435 H\n0.209680 0.641823 0.491565 H\n0.290320 0.641823 0.991565 H\n0.790320 0.358177 0.508435 H\n0.823290 0.458316 0.914302 H\n0.323290 0.541684 0.585698 H\n0.176710 0.541684 0.085698 H\n0.676710 0.458316 0.414302 H\n0.874564 0.443910 0.084250 H\n0.374564 0.556090 0.415750 H\n0.125436 0.556090 0.915750 H\n0.625436 0.443910 0.584250 H\n0.777850 0.448503 0.013667 N\n0.277850 0.551497 0.486333 N\n0.222150 0.551497 0.986333 N\n0.722150 0.448503 0.513667 N\n0.144367 0.298438 0.375264 O\n0.644367 0.701562 0.124736 O\n0.855633 0.701562 0.624736 O\n0.355633 0.298438 0.875264 O\n0.867311 0.249150 0.264849 O\n0.367311 0.750850 0.235151 O\n0.132689 0.750850 0.735151 O\n0.632689 0.249150 0.764849 O\n0.633625 0.125853 0.356627 O\n0.133625 0.874147 0.143373 O\n0.366375 0.874147 0.643373 O\n0.866375 0.125853 0.856627 O\n0.796442 0.001647 0.139591 O\n0.296442 0.998353 0.360409 O\n0.203558 0.998353 0.860409 O\n0.703558 0.001647 0.639591 O\n0.116701 0.187309 0.109587 O\n0.616701 0.812691 0.390413 O\n0.883299 0.812691 0.890413 O\n0.383299 0.187309 0.609587 O\n0.918959 0.038864 0.390581 O\n0.418959 0.961136 0.109419 O\n0.081041 0.961136 0.609419 O\n0.581041 0.038864 0.890581 O\n0.031698 0.447829 0.200637 O\n0.531698 0.552171 0.299363 O\n0.968302 0.552171 0.799363 O\n0.468302 0.447829 0.700637 O\n0.488227 0.264357 0.161150 O\n0.988227 0.735643 0.338850 O\n0.511773 0.735643 0.838850 O\n0.011773 0.264357 0.661150 O\n",
"nsites": 74,
"nelements": 5,
"elements": [
"Fe",
"P",
"H",
"N",
"O"
],
"chemical_system": "Fe-H-N-O-P",
"density": 2.634402872213824,
"density_atomic": 0.09990918476787262,
"volume": 740.6726435805716,
"volume_molar": 6.027614752329071,
"formula_full": "Fe6 P8 H24 N4 O32",
"formula_reduced": "Fe3P4H12(NO8)2",
"formula_anonymous": "A2B3C4D12E16",
"energy": -497.89696308,
"energy_per_atom": -6.7283373389189185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.9329630799999,
"band_gap": 3.8429,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0024455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.889000Z",
"spacegroup": 14
},
{
"id": "mp-1226059",
"created_at": "2022-09-04T14:44:30.211951Z",
"structure_string": "Cr8 Co1 Cu3 Se16\n1.0\n7.372701 0.000000 0.000000\n0.000000 7.372701 0.000000\n0.000000 0.000000 10.422388\nCr Co Cu Se\n8 1 3 16\ndirect\n0.250495 0.500000 0.123567 Cr\n0.752930 0.000000 0.624663 Cr\n0.749505 0.500000 0.123567 Cr\n0.247070 0.000000 0.624663 Cr\n0.000000 0.247070 0.375337 Cr\n0.500000 0.749505 0.876433 Cr\n0.500000 0.250495 0.876433 Cr\n0.000000 0.752930 0.375337 Cr\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.249895 Cu\n0.000000 0.500000 0.750105 Cu\n0.762273 0.500000 0.368683 Se\n0.265949 0.000000 0.866762 Se\n0.237727 0.500000 0.368683 Se\n0.734051 0.000000 0.866762 Se\n0.500000 0.237727 0.631317 Se\n0.000000 0.734051 0.133238 Se\n0.500000 0.762273 0.631317 Se\n0.000000 0.265949 0.133238 Se\n0.234588 0.000000 0.382623 Se\n0.734795 0.500000 0.882886 Se\n0.765412 0.000000 0.382623 Se\n0.265205 0.500000 0.882886 Se\n0.500000 0.265205 0.117114 Se\n0.000000 0.765412 0.617377 Se\n0.500000 0.734795 0.117114 Se\n0.000000 0.234588 0.617377 Se\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cr",
"Co",
"Cu",
"Se"
],
"chemical_system": "Co-Cr-Cu-Se",
"density": 5.653772507813238,
"density_atomic": 0.049423961381025366,
"volume": 566.526826616323,
"volume_molar": 12.18465819357004,
"formula_full": "Cr8 Co1 Cu3 Se16",
"formula_reduced": "Cr8CoCu3Se16",
"formula_anonymous": "AB3C8D16",
"energy": -173.06754062,
"energy_per_atom": -6.180983593571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.51554062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0024557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.764000Z",
"spacegroup": 115
},
{
"id": "mp-1047821",
"created_at": "2022-09-04T14:41:56.481653Z",
"structure_string": "Zn2 Co8 O18\n1.0\n4.904160 0.002926 -0.008692\n0.005104 8.215482 -0.004720\n-0.014168 -0.004294 8.189961\nZn Co O\n2 8 18\ndirect\n0.103418 0.249127 0.250922 Zn\n0.892831 0.747583 0.752208 Zn\n0.612847 0.533826 0.338207 Co\n0.384588 0.839017 0.466072 Co\n0.613678 0.338228 0.965525 Co\n0.385559 0.033235 0.837834 Co\n0.614249 0.966749 0.162053 Co\n0.613944 0.161592 0.534019 Co\n0.388348 0.466632 0.661829 Co\n0.386986 0.661512 0.034471 Co\n0.504005 0.749966 0.249878 O\n0.493544 0.249140 0.749552 O\n0.061861 0.683316 0.977069 O\n0.061679 0.521799 0.681999 O\n0.058981 0.977782 0.817194 O\n0.060209 0.816668 0.523977 O\n0.938144 0.316493 0.023913 O\n0.939739 0.478764 0.317935 O\n0.941887 0.020945 0.181551 O\n0.938706 0.183507 0.477053 O\n0.437608 0.044152 0.354211 O\n0.452640 0.145357 0.041006 O\n0.451888 0.355234 0.457532 O\n0.436015 0.459149 0.143598 O\n0.564013 0.541296 0.857001 O\n0.547298 0.854363 0.956848 O\n0.555064 0.644986 0.543247 O\n0.560274 0.959584 0.643294 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Co",
"O"
],
"chemical_system": "Co-O-Zn",
"density": 4.4801679279633735,
"density_atomic": 0.08485552823145902,
"volume": 329.9726085450186,
"volume_molar": 7.096933912866002,
"formula_full": "Zn2 Co8 O18",
"formula_reduced": "ZnCo4O9",
"formula_anonymous": "AB4C9",
"energy": -173.98835293,
"energy_per_atom": -6.2138697474999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.51835293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0024603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.939000Z",
"spacegroup": 13
},
{
"id": "mp-19801",
"created_at": "2022-09-04T14:47:58.771428Z",
"structure_string": "Eu4 Rh4 O12\n1.0\n5.412667 0.000000 0.000000\n0.000000 5.836917 0.000000\n0.000000 0.000000 7.818145\nEu Rh O\n4 4 12\ndirect\n0.024826 0.075338 0.750000 Eu\n0.975174 0.924662 0.250000 Eu\n0.524826 0.424662 0.250000 Eu\n0.475174 0.575338 0.750000 Eu\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.186727 0.803811 0.553175 O\n0.889370 0.464271 0.750000 O\n0.389370 0.035729 0.250000 O\n0.686727 0.696189 0.446825 O\n0.813273 0.196189 0.053175 O\n0.313273 0.303811 0.946825 O\n0.610630 0.964271 0.750000 O\n0.313273 0.303811 0.553175 O\n0.110630 0.535729 0.250000 O\n0.813273 0.196189 0.446825 O\n0.186727 0.803811 0.946825 O\n0.686727 0.696189 0.053175 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Eu",
"Rh",
"O"
],
"chemical_system": "Eu-O-Rh",
"density": 8.144482614614073,
"density_atomic": 0.08097136264370293,
"volume": 247.0009068268457,
"volume_molar": 7.4373711437945484,
"formula_full": "Eu4 Rh4 O12",
"formula_reduced": "EuRhO3",
"formula_anonymous": "ABC3",
"energy": -174.10201777,
"energy_per_atom": -8.7051008885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.85801777,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0024638,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.047000Z",
"spacegroup": 62
},
{
"id": "mp-768444",
"created_at": "2022-09-04T14:40:33.020700Z",
"structure_string": "Mn6 P6 O24\n1.0\n6.016770 5.996618 0.000000\n-6.016770 5.996618 0.000000\n0.000000 3.287977 6.049140\nMn P O\n6 6 24\ndirect\n0.380883 0.064078 0.863288 Mn\n0.726782 0.273218 0.250000 Mn\n0.064078 0.380883 0.363288 Mn\n0.935922 0.619117 0.636712 Mn\n0.273218 0.726782 0.750000 Mn\n0.619117 0.935922 0.136712 Mn\n0.120802 0.347236 0.879540 P\n0.292964 0.707036 0.250000 P\n0.347236 0.120802 0.379540 P\n0.652764 0.879198 0.620460 P\n0.707036 0.292964 0.750000 P\n0.879198 0.652764 0.120460 P\n0.185048 0.179402 0.882457 O\n0.170956 0.734541 0.461108 O\n0.041539 0.408262 0.695437 O\n0.472442 0.729658 0.252974 O\n0.736473 0.517526 0.165193 O\n0.980545 0.317687 0.110352 O\n0.682313 0.019455 0.389648 O\n0.482474 0.263527 0.334807 O\n0.270342 0.527558 0.247026 O\n0.591738 0.958461 0.804563 O\n0.265459 0.829044 0.038892 O\n0.179402 0.185048 0.382457 O\n0.820598 0.814952 0.617543 O\n0.734541 0.170956 0.961108 O\n0.408262 0.041539 0.195437 O\n0.729658 0.472442 0.752974 O\n0.517526 0.736473 0.665193 O\n0.317687 0.980545 0.610352 O\n0.019455 0.682313 0.889648 O\n0.263527 0.482474 0.834807 O\n0.527558 0.270342 0.747026 O\n0.958461 0.591738 0.304563 O\n0.829044 0.265459 0.538892 O\n0.814952 0.820598 0.117543 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.4216517702827955,
"density_atomic": 0.0824724839294457,
"volume": 436.5092244680978,
"volume_molar": 7.301999979959226,
"formula_full": "Mn6 P6 O24",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
"energy": -293.2354011,
"energy_per_atom": -8.145427808333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.7394011,
"band_gap": 0.7485999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0024661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.236000Z",
"spacegroup": 15
},
{
"id": "mp-1246696",
"created_at": "2022-09-04T14:40:43.534000Z",
"structure_string": "Zr8 Cr8 Ag8 S32\n1.0\n11.989212 -0.036607 -0.091421\n-0.021613 7.100423 0.015082\n-0.093885 0.025440 13.090698\nZr Cr Ag S\n8 8 8 32\ndirect\n0.118665 0.901828 0.682491 Zr\n0.889269 0.109179 0.186683 Zr\n0.381943 0.890355 0.186642 Zr\n0.607471 0.087141 0.691753 Zr\n0.887566 0.609674 0.835968 Zr\n0.396267 0.382395 0.835955 Zr\n0.624771 0.600071 0.342198 Zr\n0.881203 0.390542 0.493854 Zr\n0.125776 0.364815 0.335159 Cr\n0.157896 0.630520 0.938833 Cr\n0.336976 0.625029 0.439860 Cr\n0.661541 0.368799 0.941575 Cr\n0.126880 0.148505 0.039191 Cr\n0.851950 0.923714 0.470475 Cr\n0.352376 0.116177 0.458041 Cr\n0.622419 0.862607 0.025524 Cr\n0.111989 0.360405 0.658051 Ag\n0.882410 0.615756 0.171076 Ag\n0.390657 0.392933 0.162303 Ag\n0.602618 0.639626 0.672731 Ag\n0.118335 0.877767 0.312470 Ag\n0.886300 0.130022 0.822334 Ag\n0.382302 0.883328 0.809840 Ag\n0.610653 0.122992 0.303987 Ag\n0.031448 0.864068 0.868076 S\n0.974752 0.133629 0.376579 S\n0.462575 0.866457 0.378896 S\n0.534349 0.119127 0.883742 S\n0.042681 0.353630 0.163355 S\n0.964409 0.602627 0.647696 S\n0.469881 0.366654 0.660316 S\n0.543282 0.659619 0.159204 S\n0.024904 0.381233 0.915791 S\n0.989857 0.597264 0.376083 S\n0.472965 0.391888 0.409764 S\n0.531040 0.614001 0.912795 S\n0.025822 0.890125 0.122534 S\n0.954658 0.084883 0.611807 S\n0.460233 0.895770 0.620068 S\n0.521751 0.110515 0.123992 S\n0.221591 0.868790 0.511557 S\n0.765401 0.118530 0.025627 S\n0.264841 0.884879 0.021130 S\n0.715379 0.144189 0.517374 S\n0.226470 0.368009 0.494134 S\n0.770040 0.626741 0.003931 S\n0.269749 0.377819 0.000944 S\n0.733447 0.655360 0.510767 S\n0.233676 0.143992 0.761102 S\n0.774206 0.874961 0.301116 S\n0.269916 0.138798 0.291577 S\n0.743444 0.861029 0.766779 S\n0.239255 0.622607 0.780151 S\n0.765856 0.375081 0.293111 S\n0.257959 0.601003 0.280185 S\n0.735931 0.372538 0.780829 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Zr",
"density": 4.522401346199431,
"density_atomic": 0.05025507229795599,
"volume": 1114.315380305953,
"volume_molar": 11.98315012720604,
"formula_full": "Zr8 Cr8 Ag8 S32",
"formula_reduced": "ZrCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -357.33478145,
"energy_per_atom": -6.380978240178571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.23878145,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0024858,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.325000Z",
"spacegroup": 1
},
{
"id": "mp-1274757",
"created_at": "2022-09-04T14:48:21.911783Z",
"structure_string": "Mn2 Fe4 O8\n1.0\n5.270211 -0.038973 3.085868\n1.740622 4.933494 3.050368\n0.032836 -0.021649 6.113021\nMn Fe O\n2 4 8\ndirect\n0.123198 0.129057 0.121516 Mn\n0.876795 0.871108 0.878213 Mn\n0.499845 0.499886 0.500032 Fe\n0.499933 0.500042 0.000083 Fe\n0.000110 0.499971 0.499864 Fe\n0.500088 0.999897 0.500067 Fe\n0.733685 0.739635 0.736908 O\n0.266762 0.269117 0.706647 O\n0.261399 0.713619 0.247966 O\n0.707250 0.272779 0.254901 O\n0.738544 0.286532 0.751956 O\n0.292796 0.727187 0.745057 O\n0.266382 0.260337 0.263146 O\n0.733208 0.730838 0.293640 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.814582498419594,
"density_atomic": 0.08800350655407167,
"volume": 159.0845700153781,
"volume_molar": 6.8430690955477305,
"formula_full": "Mn2 Fe4 O8",
"formula_reduced": "Mn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -115.30686481,
"energy_per_atom": -8.236204629285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.45086481,
"band_gap": 1.3155,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0024913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.202000Z",
"spacegroup": 2
},
{
"id": "mp-607479",
"created_at": "2022-09-04T14:40:59.504411Z",
"structure_string": "Rb4 Eu4 Si4 S16\n1.0\n6.491549 0.000000 0.000000\n0.000000 6.670607 0.000000\n0.000000 0.000000 17.243307\nRb Eu Si S\n4 4 4 16\ndirect\n0.015051 0.995330 0.967112 Rb\n0.515051 0.504670 0.032888 Rb\n0.484949 0.004670 0.467112 Rb\n0.984949 0.495330 0.532888 Rb\n0.708753 0.519971 0.773880 Eu\n0.791247 0.480029 0.273880 Eu\n0.291247 0.019971 0.726120 Eu\n0.208753 0.980029 0.226120 Eu\n0.789811 0.987933 0.662643 Si\n0.710189 0.012067 0.162643 Si\n0.210189 0.487933 0.837357 Si\n0.289811 0.512067 0.337357 Si\n0.924444 0.246447 0.140507 S\n0.605667 0.248375 0.647228 S\n0.545957 0.508944 0.411544 S\n0.382587 0.555870 0.220547 S\n0.894333 0.751625 0.147228 S\n0.424444 0.253553 0.859493 S\n0.117413 0.444130 0.720547 S\n0.394333 0.748375 0.852772 S\n0.075556 0.746447 0.359493 S\n0.882587 0.944130 0.779453 S\n0.954043 0.491056 0.911544 S\n0.617413 0.055870 0.279453 S\n0.575556 0.753553 0.640507 S\n0.105667 0.251625 0.352772 S\n0.454043 0.008944 0.088456 S\n0.045957 0.991056 0.588456 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Eu",
"Si",
"S"
],
"chemical_system": "Eu-Rb-S-Si",
"density": 3.5028820242727026,
"density_atomic": 0.03749935315264164,
"volume": 746.6795463384557,
"volume_molar": 16.05931903808258,
"formula_full": "Rb4 Eu4 Si4 S16",
"formula_reduced": "RbEuSiS4",
"formula_anonymous": "ABCD4",
"energy": -175.97774055,
"energy_per_atom": -6.284919305357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.92974055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0025266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.968000Z",
"spacegroup": 19
},
{
"id": "mp-1222696",
"created_at": "2022-09-04T14:45:56.090212Z",
"structure_string": "Li5 Mn5 Se8 O24\n1.0\n-7.667213 0.000000 0.000000\n3.698178 7.677443 0.000000\n-0.292758 -3.158937 -10.160593\nLi Mn Se O\n5 5 8 24\ndirect\n0.251792 0.457486 0.071617 Li\n0.752358 0.546180 0.923681 Li\n0.652390 0.547111 0.419302 Li\n0.353520 0.457499 0.585282 Li\n0.942220 0.621536 0.668212 Li\n0.061298 0.716734 0.220246 Mn\n0.940985 0.287599 0.777787 Mn\n0.998309 0.998636 0.502114 Mn\n0.999620 0.999328 0.997649 Mn\n0.058574 0.378569 0.335171 Mn\n0.286873 0.788063 0.525759 Se\n0.710302 0.213191 0.479721 Se\n0.324318 0.258189 0.796172 Se\n0.675095 0.740984 0.203958 Se\n0.260492 0.753375 0.931430 Se\n0.735656 0.243501 0.066697 Se\n0.684087 0.820980 0.735652 Se\n0.318110 0.177151 0.263082 Se\n0.857114 0.752600 0.095115 O\n0.142079 0.247009 0.905081 O\n0.215621 0.663348 0.358116 O\n0.784742 0.339425 0.641314 O\n0.192383 0.260144 0.662564 O\n0.808685 0.740345 0.337302 O\n0.769546 0.045900 0.022839 O\n0.229502 0.954237 0.979407 O\n0.350550 0.368375 0.388693 O\n0.644262 0.630847 0.609651 O\n0.800835 0.994176 0.662949 O\n0.201304 0.007234 0.336499 O\n0.773148 0.379546 0.401157 O\n0.224609 0.612591 0.592128 O\n0.877645 0.822842 0.824552 O\n0.122297 0.176655 0.175517 O\n0.266092 0.709862 0.079389 O\n0.735698 0.291420 0.921233 O\n0.036887 0.587480 0.851805 O\n0.962305 0.410624 0.150018 O\n0.902472 0.159972 0.427369 O\n0.097492 0.840261 0.572741 O\n0.512860 0.518865 0.150618 O\n0.485872 0.480129 0.850410 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Se",
"O"
],
"chemical_system": "Li-Mn-O-Se",
"density": 3.678847009310837,
"density_atomic": 0.07022247075742377,
"volume": 598.0991489901379,
"volume_molar": 8.575803008701957,
"formula_full": "Li5 Mn5 Se8 O24",
"formula_reduced": "Li5Mn5(SeO3)8",
"formula_anonymous": "A5B5C8D24",
"energy": -275.18984697,
"energy_per_atom": -6.552139213571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.36184697,
"band_gap": 0.8681999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0025525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.723000Z",
"spacegroup": 1
},
{
"id": "mp-770670",
"created_at": "2022-09-04T14:41:47.551901Z",
"structure_string": "Mn8 P16 O56\n1.0\n15.708987 0.000000 0.000000\n0.000000 7.811688 0.000000\n0.000000 0.172342 7.905719\nMn P O\n8 16 56\ndirect\n0.374119 0.019524 0.840917 Mn\n0.125881 0.519524 0.840917 Mn\n0.633540 0.489947 0.652107 Mn\n0.866460 0.989947 0.652107 Mn\n0.133540 0.010053 0.347893 Mn\n0.366460 0.510053 0.347893 Mn\n0.874119 0.480476 0.159083 Mn\n0.625881 0.980476 0.159083 Mn\n0.321904 0.400550 0.962726 P\n0.178096 0.900550 0.962726 P\n0.566304 0.098156 0.776129 P\n0.933696 0.598156 0.776129 P\n0.071048 0.130130 0.718936 P\n0.428952 0.630130 0.718936 P\n0.827695 0.391395 0.542404 P\n0.672305 0.891395 0.542404 P\n0.327695 0.108605 0.457596 P\n0.172305 0.608605 0.457596 P\n0.571048 0.369870 0.281064 P\n0.928952 0.869870 0.281064 P\n0.066304 0.401844 0.223871 P\n0.433696 0.901844 0.223871 P\n0.821904 0.099450 0.037274 P\n0.678096 0.599450 0.037274 P\n0.229541 0.453816 0.956856 O\n0.270459 0.953816 0.956856 O\n0.918284 0.487177 0.933377 O\n0.581716 0.987177 0.933377 O\n0.113863 0.034645 0.878586 O\n0.386137 0.534645 0.878586 O\n0.329123 0.238852 0.862778 O\n0.170877 0.738852 0.862778 O\n0.851715 0.119722 0.854218 O\n0.648285 0.619722 0.854218 O\n0.064625 0.311841 0.784554 O\n0.435375 0.811841 0.784554 O\n0.618753 0.262534 0.767565 O\n0.881247 0.762534 0.767565 O\n0.471687 0.140818 0.751119 O\n0.028313 0.640818 0.751119 O\n0.987387 0.043648 0.677524 O\n0.512613 0.543648 0.677524 O\n0.754300 0.436100 0.660304 O\n0.745700 0.936100 0.660304 O\n0.911404 0.473883 0.622744 O\n0.129507 0.125591 0.563678 O\n0.588596 0.973883 0.622744 O\n0.315758 0.018412 0.629677 O\n0.370493 0.625591 0.563678 O\n0.184242 0.518412 0.629677 O\n0.844758 0.200228 0.519724 O\n0.655242 0.700228 0.519724 O\n0.344758 0.299772 0.480276 O\n0.155242 0.799772 0.480276 O\n0.815758 0.481588 0.370323 O\n0.629507 0.374409 0.436322 O\n0.684242 0.981588 0.370323 O\n0.411404 0.026117 0.377256 O\n0.870493 0.874409 0.436322 O\n0.088596 0.526117 0.377256 O\n0.254300 0.063900 0.339696 O\n0.245700 0.563900 0.339696 O\n0.487387 0.456352 0.322476 O\n0.012613 0.956352 0.322476 O\n0.971687 0.359182 0.248881 O\n0.528313 0.859182 0.248881 O\n0.118753 0.237466 0.232435 O\n0.381247 0.737466 0.232435 O\n0.564625 0.188159 0.215446 O\n0.935375 0.688159 0.215446 O\n0.351715 0.380278 0.145782 O\n0.148285 0.880278 0.145782 O\n0.829123 0.261148 0.137222 O\n0.670877 0.761148 0.137222 O\n0.613863 0.465355 0.121414 O\n0.886137 0.965355 0.121414 O\n0.418284 0.012823 0.066623 O\n0.081716 0.512823 0.066623 O\n0.729541 0.046184 0.043144 O\n0.770459 0.546184 0.043144 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.1341161234135866,
"density_atomic": 0.08246231898370301,
"volume": 970.1400710767103,
"volume_molar": 7.302900081175443,
"formula_full": "Mn8 P16 O56",
"formula_reduced": "MnP2O7",
"formula_anonymous": "AB2C7",
"energy": -624.51106082,
"energy_per_atom": -7.80638826025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -572.69506082,
"band_gap": 0.7626999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0025785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.822000Z",
"spacegroup": 14
}
]
}