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=chemical_system&page=10137",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=10135",
"results": [
{
"id": "mp-1003770",
"created_at": "2022-09-04T14:44:04.213159Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n10.863364 0.000000 0.000000\n0.000000 5.719706 0.000000\n0.000000 2.777793 5.045042\nMg Mn O\n4 8 16\ndirect\n0.113548 0.161244 0.957206 Mg\n0.886452 0.838756 0.042794 Mg\n0.386452 0.161244 0.457206 Mg\n0.613548 0.838756 0.542794 Mg\n0.142891 0.429839 0.405100 Mn\n0.121210 0.878012 0.506047 Mn\n0.878790 0.121988 0.493953 Mn\n0.857109 0.570161 0.594900 Mn\n0.378790 0.878012 0.006047 Mn\n0.357109 0.429839 0.905100 Mn\n0.642891 0.570161 0.094900 Mn\n0.621210 0.121988 0.993953 Mn\n0.208600 0.070795 0.660970 O\n0.191281 0.524637 0.681796 O\n0.808719 0.475363 0.318204 O\n0.791400 0.929205 0.339030 O\n0.308719 0.524637 0.181796 O\n0.291400 0.070795 0.160970 O\n0.708600 0.929205 0.839030 O\n0.691281 0.475363 0.818204 O\n0.054742 0.772078 0.243864 O\n0.052784 0.228585 0.266108 O\n0.947216 0.771415 0.733892 O\n0.945258 0.227922 0.756136 O\n0.552784 0.771415 0.233892 O\n0.554742 0.227922 0.256136 O\n0.445258 0.772078 0.743864 O\n0.447216 0.228585 0.766108 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.199167690406587,
"density_atomic": 0.08932133541022037,
"volume": 313.4749371066408,
"volume_molar": 6.742107842815494,
"formula_full": "Mg4 Mn8 O16",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -222.71258708,
"energy_per_atom": -7.954020967142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.37658708,
"band_gap": 0.7710999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9969201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.829000Z",
"spacegroup": 14
},
{
"id": "mp-1234673",
"created_at": "2022-09-04T14:40:09.424227Z",
"structure_string": "Mg1 Mn2 P4 O14\n1.0\n5.766904 0.556150 -0.549868\n-1.319920 5.188440 0.397019\n-2.082981 -2.754643 9.052641\nMg Mn P O\n1 2 4 14\ndirect\n0.276491 0.673217 0.560064 Mg\n0.857755 0.487847 0.177506 Mn\n0.747394 0.278706 0.605652 Mn\n0.199196 0.135695 0.363912 P\n0.679140 0.642365 0.869687 P\n0.363370 0.335581 0.143074 P\n0.885018 0.874532 0.680265 P\n0.132753 0.867680 0.392148 O\n0.988242 0.286230 0.335581 O\n0.432195 0.692389 0.778821 O\n0.131292 0.451598 0.109485 O\n0.437756 0.215766 0.019349 O\n0.618531 0.905113 0.581915 O\n0.895461 0.860866 0.841603 O\n0.299228 0.103849 0.230480 O\n0.414301 0.332327 0.501638 O\n0.751912 0.713447 0.039746 O\n0.728482 0.384583 0.809919 O\n0.600438 0.533448 0.260393 O\n0.939763 0.626758 0.604539 O\n0.046277 0.129253 0.677557 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 2.9064780447589627,
"density_atomic": 0.0762481263693636,
"volume": 275.4166036588379,
"volume_molar": 7.8980835946412045,
"formula_full": "Mg1 Mn2 P4 O14",
"formula_reduced": "MgMn2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -163.81118844,
"energy_per_atom": -7.800532782857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.85718844,
"band_gap": 0.4119999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0005315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.580000Z",
"spacegroup": 1
},
{
"id": "mp-1280694",
"created_at": "2022-09-04T14:45:00.083943Z",
"structure_string": "Mg2 Mn2 P2 O10\n1.0\n3.450029 0.078321 4.178509\n2.941557 -6.254841 0.002969\n-0.002359 0.000608 -8.352864\nMg Mn P O\n2 2 2 10\ndirect\n0.354615 0.297433 0.108586 Mg\n0.358185 0.795060 0.746058 Mg\n0.491834 0.491458 0.486440 Mn\n0.494440 0.991781 0.505281 Mn\n0.533409 0.233607 0.871583 P\n0.529735 0.732957 0.159794 P\n0.424593 0.068638 0.725352 O\n0.710777 0.349896 0.840615 O\n0.711761 0.848056 0.369570 O\n0.406982 0.573306 0.191429 O\n0.841066 0.622101 0.175311 O\n0.147210 0.893367 0.871780 O\n0.145383 0.393138 0.771967 O\n0.843695 0.128792 0.168767 O\n0.506091 0.734478 0.591913 O\n0.511172 0.233325 0.414087 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 3.4686770411630006,
"density_atomic": 0.08785423825761565,
"volume": 182.11984210805036,
"volume_molar": 6.85469577727284,
"formula_full": "Mg2 Mn2 P2 O10",
"formula_reduced": "MgMnPO5",
"formula_anonymous": "ABCD5",
"energy": -124.082082,
"energy_per_atom": -7.755130125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.876082,
"band_gap": 0.9678999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.999816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.210000Z",
"spacegroup": 9
},
{
"id": "mp-1043529",
"created_at": "2022-09-04T14:46:11.977363Z",
"structure_string": "Mg2 Mn6 P8 O28\n1.0\n7.632829 0.000000 0.000000\n0.000000 7.538930 0.000000\n0.000000 3.704383 9.014519\nMg Mn P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.120960 0.806804 0.527242 Mn\n0.620960 0.193196 0.972758 Mn\n0.879040 0.193196 0.472758 Mn\n0.379040 0.806804 0.027242 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.918700 0.407632 0.706281 P\n0.418700 0.592368 0.793719 P\n0.081300 0.592368 0.293719 P\n0.581300 0.407632 0.206281 P\n0.208953 0.141859 0.684758 P\n0.708953 0.858141 0.815242 P\n0.791047 0.858141 0.315242 P\n0.291047 0.141859 0.184758 P\n0.380997 0.212196 0.599897 O\n0.880997 0.787804 0.900103 O\n0.619003 0.787804 0.400103 O\n0.119003 0.212196 0.099897 O\n0.380965 0.719370 0.627875 O\n0.880965 0.280630 0.872125 O\n0.619035 0.280630 0.372125 O\n0.119035 0.719370 0.127875 O\n0.781434 0.385224 0.599889 O\n0.281434 0.614776 0.900111 O\n0.218566 0.614776 0.400111 O\n0.718566 0.385224 0.099889 O\n0.104086 0.334905 0.666339 O\n0.604086 0.665095 0.833661 O\n0.895914 0.665095 0.333661 O\n0.395914 0.334905 0.166339 O\n0.537036 0.608259 0.196641 O\n0.037036 0.391741 0.303359 O\n0.462964 0.391741 0.803359 O\n0.962964 0.608259 0.696641 O\n0.779890 0.972537 0.147946 O\n0.279890 0.027463 0.352054 O\n0.220110 0.027463 0.852054 O\n0.720110 0.972537 0.647946 O\n0.404483 0.038193 0.108460 O\n0.904483 0.961807 0.391540 O\n0.595517 0.961807 0.891540 O\n0.095517 0.038193 0.608460 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 3.4381138478737707,
"density_atomic": 0.08482324333833786,
"volume": 518.7257438918651,
"volume_molar": 7.099635103528459,
"formula_full": "Mg2 Mn6 P8 O28",
"formula_reduced": "MgMn3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -355.31819104,
"energy_per_atom": -8.075413432727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.07419104,
"band_gap": 3.4299,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.003726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.307000Z",
"spacegroup": 14
},
{
"id": "mp-1045783",
"created_at": "2022-09-04T14:46:01.576376Z",
"structure_string": "Mg2 Mn2 P8 O24\n1.0\n4.228912 6.041598 0.000000\n-4.228912 6.041598 0.000000\n0.000000 5.019842 8.975444\nMg Mn P O\n2 2 8 24\ndirect\n0.959352 0.040648 0.750000 Mg\n0.040648 0.959352 0.250000 Mg\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.315157 0.294111 0.692768 P\n0.705889 0.684843 0.807232 P\n0.684843 0.705889 0.307232 P\n0.294111 0.315157 0.192768 P\n0.730729 0.251046 0.478828 P\n0.748954 0.269271 0.021172 P\n0.269271 0.748954 0.521172 P\n0.251046 0.730729 0.978828 P\n0.310928 0.531029 0.646240 O\n0.468971 0.689072 0.853760 O\n0.689072 0.468971 0.353760 O\n0.531029 0.310928 0.146240 O\n0.504055 0.214115 0.564927 O\n0.785885 0.495945 0.935073 O\n0.495945 0.785885 0.435073 O\n0.214115 0.504055 0.064927 O\n0.348806 0.195479 0.840815 O\n0.804521 0.651194 0.659185 O\n0.651194 0.804521 0.159185 O\n0.195479 0.348806 0.340815 O\n0.128885 0.272045 0.676416 O\n0.727955 0.871115 0.823584 O\n0.871115 0.727955 0.323584 O\n0.272045 0.128885 0.176416 O\n0.812344 0.274845 0.584289 O\n0.725155 0.187656 0.915711 O\n0.187656 0.725155 0.415711 O\n0.274845 0.812344 0.084289 O\n0.846495 0.094351 0.402823 O\n0.905649 0.153505 0.097177 O\n0.153505 0.905649 0.597177 O\n0.094351 0.846495 0.902823 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 2.8612359255738697,
"density_atomic": 0.07849393313620953,
"volume": 458.63417160571703,
"volume_molar": 7.672109829876732,
"formula_full": "Mg2 Mn2 P8 O24",
"formula_reduced": "MgMn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -281.47594507,
"energy_per_atom": -7.8187762519444455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.65194507,
"band_gap": 4.167299999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0016743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.800000Z",
"spacegroup": 15
},
{
"id": "mp-1234163",
"created_at": "2022-09-04T14:42:52.018730Z",
"structure_string": "Mg1 Mn6 P6 O24\n1.0\n8.164598 0.059213 -2.909775\n-3.632550 7.691050 -2.772973\n-0.094694 0.007549 8.996922\nMg Mn P O\n1 6 6 24\ndirect\n0.420852 0.599678 0.199003 Mg\n0.051235 0.464501 0.288067 Mn\n0.286555 0.071697 0.434941 Mn\n0.798697 0.938881 0.556790 Mn\n0.536091 0.771417 0.913398 Mn\n0.448083 0.213689 0.025927 Mn\n0.894287 0.535466 0.772536 Mn\n0.556749 0.380072 0.774900 P\n0.068635 0.294637 0.916606 P\n0.902581 0.096455 0.288614 P\n0.289281 0.854806 0.063931 P\n0.769276 0.573891 0.402391 P\n0.400993 0.794186 0.552269 P\n0.353476 0.284623 0.627305 O\n0.840984 0.634252 0.602519 O\n0.927635 0.601314 0.356168 O\n0.389784 0.732434 0.061370 O\n0.277845 0.354023 0.019132 O\n0.739679 0.002400 0.106368 O\n0.607724 0.868846 0.615616 O\n0.350261 0.969895 0.259613 O\n0.984112 0.100405 0.788461 O\n0.297430 0.646365 0.351672 O\n0.855617 0.057631 0.428645 O\n0.058641 0.049044 0.278222 O\n0.352931 0.706029 0.660313 O\n0.336415 0.939663 0.563329 O\n0.965592 0.297318 0.360783 O\n0.690124 0.708478 0.359667 O\n0.670610 0.339030 0.675695 O\n0.081585 0.747181 0.968780 O\n0.032561 0.403560 0.816467 O\n0.607384 0.398395 0.287944 O\n0.623645 0.578267 0.857986 O\n0.348866 0.962869 0.974408 O\n0.585490 0.311845 0.913485 O\n0.996004 0.321617 0.052962 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 2.7147591293362283,
"density_atomic": 0.06548232607919131,
"volume": 565.0379608576199,
"volume_molar": 9.196589554129613,
"formula_full": "Mg1 Mn6 P6 O24",
"formula_reduced": "MgMn6(PO4)6",
"formula_anonymous": "AB6C6D24",
"energy": -298.8740809599999,
"energy_per_atom": -8.077677863783782,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.37808096,
"band_gap": 0.2409,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.289000Z",
"spacegroup": 1
},
{
"id": "mp-1046700",
"created_at": "2022-09-04T14:40:59.743227Z",
"structure_string": "Mg4 Mn4 P4 O20\n1.0\n6.884024 0.150138 0.002960\n2.942050 -6.249035 0.005063\n-0.000886 0.004125 -8.375198\nMg Mn P O\n4 4 4 20\ndirect\n0.176735 0.297989 0.931868 Mg\n0.676741 0.297936 0.431857 Mg\n0.181864 0.792845 0.565685 Mg\n0.681848 0.792822 0.065678 Mg\n0.745807 0.491789 0.740007 Mn\n0.747636 0.992261 0.757287 Mn\n0.245739 0.491858 0.240108 Mn\n0.247558 0.992194 0.257262 Mn\n0.267479 0.233883 0.605755 P\n0.767428 0.233922 0.105757 P\n0.263559 0.732948 0.894768 P\n0.763512 0.732993 0.394763 P\n0.217189 0.066434 0.513744 O\n0.717172 0.066432 0.013759 O\n0.354617 0.352240 0.486967 O\n0.854596 0.352251 0.986974 O\n0.353878 0.849213 0.012684 O\n0.853852 0.849219 0.512679 O\n0.198196 0.576512 0.988422 O\n0.698167 0.576514 0.488398 O\n0.421781 0.617735 0.757021 O\n0.921744 0.617758 0.257010 O\n0.073909 0.891907 0.795263 O\n0.573862 0.891924 0.295258 O\n0.071358 0.392580 0.699596 O\n0.571318 0.392598 0.199597 O\n0.422392 0.130798 0.748335 O\n0.922338 0.130822 0.248352 O\n0.251870 0.735326 0.337457 O\n0.751916 0.735319 0.837446 O\n0.257420 0.232890 0.158191 O\n0.757474 0.232875 0.658172 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 3.4710771599579213,
"density_atomic": 0.08791502818010001,
"volume": 363.98782622745443,
"volume_molar": 6.84995601396297,
"formula_full": "Mg4 Mn4 P4 O20",
"formula_reduced": "MgMnPO5",
"formula_anonymous": "ABCD5",
"energy": -248.15593298,
"energy_per_atom": -7.754872905625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.74393298,
"band_gap": 0.8897999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.027000Z",
"spacegroup": 1
},
{
"id": "mp-1048275",
"created_at": "2022-09-04T14:40:54.225287Z",
"structure_string": "Mg4 Mn4 P8 O28\n1.0\n8.567089 0.000000 0.000000\n0.000000 7.117714 0.000000\n0.000000 3.589611 8.524020\nMg Mn P O\n4 4 8 28\ndirect\n0.940040 0.698014 0.181078 Mg\n0.440040 0.301986 0.318922 Mg\n0.559960 0.698014 0.681078 Mg\n0.059960 0.301986 0.818922 Mg\n0.069635 0.236201 0.390798 Mn\n0.930365 0.763799 0.609202 Mn\n0.569635 0.763799 0.109202 Mn\n0.430365 0.236201 0.890798 Mn\n0.735415 0.061885 0.757220 P\n0.223702 0.532252 0.031346 P\n0.764585 0.061885 0.257220 P\n0.276298 0.532252 0.531346 P\n0.235415 0.938115 0.742780 P\n0.723702 0.467748 0.468654 P\n0.776298 0.467748 0.968654 P\n0.264585 0.938115 0.242780 P\n0.178241 0.749578 0.899876 O\n0.609626 0.114883 0.308784 O\n0.890374 0.114883 0.808784 O\n0.384019 0.541678 0.104549 O\n0.821759 0.250422 0.100124 O\n0.102989 0.970499 0.622672 O\n0.615981 0.458322 0.895451 O\n0.090632 0.493979 0.150422 O\n0.272916 0.378356 0.451351 O\n0.897011 0.029501 0.377328 O\n0.397011 0.970499 0.122672 O\n0.761970 0.881532 0.203869 O\n0.261970 0.118468 0.296131 O\n0.321759 0.749578 0.399876 O\n0.602989 0.029501 0.877328 O\n0.109626 0.885117 0.191216 O\n0.238030 0.118468 0.796131 O\n0.909368 0.506021 0.849578 O\n0.227084 0.378356 0.951351 O\n0.772916 0.621644 0.048649 O\n0.884019 0.458322 0.395451 O\n0.409368 0.493979 0.650422 O\n0.590632 0.506021 0.349578 O\n0.390374 0.885117 0.691216 O\n0.738030 0.881532 0.703869 O\n0.115981 0.541678 0.604549 O\n0.727084 0.621644 0.548649 O\n0.678241 0.250422 0.600124 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 3.235423511893778,
"density_atomic": 0.08465145054838359,
"volume": 519.7784528789764,
"volume_molar": 7.114043198300506,
"formula_full": "Mg4 Mn4 P8 O28",
"formula_reduced": "MgMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -347.38557976000004,
"energy_per_atom": -7.895126812727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.47757976,
"band_gap": 3.8787,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.00138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.591000Z",
"spacegroup": 14
},
{
"id": "mp-1233040",
"created_at": "2022-09-04T14:42:27.947998Z",
"structure_string": "Mg1 Mn2 P4 O14\n1.0\n5.061367 -0.071533 -0.008715\n-1.854742 6.705086 -0.015552\n-0.807806 -3.771504 8.029467\nMg Mn P O\n1 2 4 14\ndirect\n0.360671 0.234553 0.753384 Mg\n0.102847 0.609161 0.349248 Mn\n0.904204 0.401679 0.626292 Mn\n0.233997 0.132545 0.376100 P\n0.586987 0.687785 0.873134 P\n0.430470 0.316283 0.134426 P\n0.758138 0.844174 0.612240 P\n0.073982 0.896860 0.336445 O\n0.063199 0.295666 0.425701 O\n0.281346 0.521138 0.775281 O\n0.221177 0.444106 0.159693 O\n0.397925 0.180428 0.950400 O\n0.480653 0.768434 0.492081 O\n0.686749 0.850822 0.785481 O\n0.340213 0.141973 0.216588 O\n0.493333 0.222276 0.526368 O\n0.626154 0.818424 0.053106 O\n0.758797 0.520809 0.826445 O\n0.726437 0.467354 0.228724 O\n0.933225 0.685931 0.562483 O\n0.939496 0.084602 0.658602 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 2.953584836336838,
"density_atomic": 0.0774839191542298,
"volume": 271.02397799729295,
"volume_molar": 7.7721168801659095,
"formula_full": "Mg1 Mn2 P4 O14",
"formula_reduced": "MgMn2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -163.99197233,
"energy_per_atom": -7.80914153952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.03797233,
"band_gap": 0.8306,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.282000Z",
"spacegroup": 1
},
{
"id": "mp-1042026",
"created_at": "2022-09-04T14:45:22.705356Z",
"structure_string": "Mg4 Mn4 P8 O28\n1.0\n-3.450430 6.218409 0.598135\n-5.378683 0.136699 7.134110\n5.658219 -0.038874 7.764111\nMg Mn P O\n4 4 8 28\ndirect\n0.653874 0.832200 0.816695 Mg\n0.653915 0.332245 0.316687 Mg\n0.346146 0.667780 0.683310 Mg\n0.346094 0.167749 0.183322 Mg\n0.158554 0.379306 0.807943 Mn\n0.841432 0.120685 0.692059 Mn\n0.158534 0.878966 0.307835 Mn\n0.841428 0.621064 0.192181 Mn\n0.684604 0.602804 0.485657 P\n0.684512 0.102776 0.985621 P\n0.315394 0.897198 0.014339 P\n0.315490 0.397233 0.514374 P\n0.196896 0.097610 0.516149 P\n0.196885 0.597608 0.016242 P\n0.803110 0.402383 0.983849 P\n0.803119 0.902383 0.483763 P\n0.682424 0.051109 0.845804 O\n0.682624 0.551025 0.345906 O\n0.317570 0.448883 0.654199 O\n0.317372 0.948981 0.154089 O\n0.862568 0.458308 0.638855 O\n0.862421 0.958078 0.138788 O\n0.137436 0.041696 0.861138 O\n0.137583 0.541945 0.361213 O\n0.459050 0.677047 0.496403 O\n0.458975 0.177067 0.996394 O\n0.540950 0.822957 0.003595 O\n0.541033 0.322949 0.503608 O\n0.651476 0.582976 0.845560 O\n0.651520 0.083009 0.345530 O\n0.348537 0.917021 0.654441 O\n0.348499 0.416984 0.154477 O\n0.222120 0.099037 0.361078 O\n0.222098 0.599142 0.861133 O\n0.777860 0.400952 0.138915 O\n0.777885 0.900849 0.638865 O\n0.268424 0.229937 0.566673 O\n0.268546 0.729808 0.066893 O\n0.731572 0.270072 0.933291 O\n0.731441 0.770202 0.433092 O\n0.042096 0.833477 0.499306 O\n0.042069 0.333532 0.999343 O\n0.957914 0.666503 0.000715 O\n0.957938 0.166459 0.500668 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 3.325213530876246,
"density_atomic": 0.0870007118811554,
"volume": 505.74298817353156,
"volume_molar": 6.921944234463688,
"formula_full": "Mg4 Mn4 P8 O28",
"formula_reduced": "MgMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -347.32243846,
"energy_per_atom": -7.8936917831818185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.41443846,
"band_gap": 3.7258,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.756000Z",
"spacegroup": 2
},
{
"id": "mp-1935779",
"created_at": "2022-09-04T14:40:05.612355Z",
"structure_string": "Mg4 Mn8 P8 O32\n1.0\n5.051642 -0.000648 0.848530\n2.514935 8.058684 0.482711\n-0.003800 -0.786621 15.533239\nMg Mn P O\n4 8 8 32\ndirect\n0.478148 0.808906 0.846904 Mg\n0.132540 0.691012 0.653526 Mg\n0.864160 0.309166 0.346817 Mg\n0.519723 0.189742 0.153624 Mg\n0.236891 0.199029 0.966531 Mn\n0.402343 0.301758 0.533422 Mn\n0.760645 0.800979 0.033449 Mn\n0.496686 0.500097 0.000546 Mn\n0.593604 0.699604 0.466710 Mn\n0.516682 0.750343 0.250525 Mn\n0.478771 0.249817 0.750458 Mn\n0.998087 0.001147 0.500495 Mn\n0.065716 0.564729 0.862032 P\n0.775412 0.434003 0.617716 P\n0.928014 0.435608 0.138359 P\n0.170816 0.933408 0.117726 P\n0.504491 0.064483 0.361995 P\n0.493084 0.936205 0.638409 P\n0.219911 0.566957 0.382507 P\n0.827718 0.066831 0.882607 P\n0.703627 0.369414 0.107633 O\n0.685017 0.932427 0.916263 O\n0.813894 0.869175 0.606868 O\n0.828004 0.270958 0.562023 O\n0.187348 0.393440 0.063333 O\n0.676525 0.420145 0.714501 O\n0.660624 0.229744 0.938335 O\n0.864588 0.985395 0.101386 O\n0.168268 0.730095 0.438035 O\n0.532514 0.568100 0.583707 O\n0.821045 0.628832 0.147210 O\n0.588613 0.148134 0.278501 O\n0.314986 0.066845 0.083303 O\n0.046290 0.485987 0.601756 O\n0.287941 0.631658 0.893604 O\n0.173982 0.371525 0.853478 O\n0.980124 0.649359 0.778846 O\n0.337306 0.769614 0.062716 O\n0.400080 0.129552 0.646553 O\n0.409006 0.852290 0.721824 O\n0.949365 0.514602 0.398886 O\n0.348076 0.893426 0.564346 O\n0.134239 0.014475 0.898860 O\n0.185165 0.920957 0.214665 O\n0.463477 0.432868 0.416216 O\n0.183781 0.131624 0.393626 O\n0.015845 0.350288 0.221160 O\n0.649674 0.107803 0.435868 O\n0.803671 0.607398 0.936166 O\n0.813642 0.081412 0.785755 O\n0.316535 0.580981 0.285588 O\n0.597642 0.871168 0.353849 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 3.402997498538982,
"density_atomic": 0.08219491374359555,
"volume": 632.6425520952837,
"volume_molar": 7.326658652852752,
"formula_full": "Mg4 Mn8 P8 O32",
"formula_reduced": "MgMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -420.08719575,
"energy_per_atom": -8.07859991826923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.75919575,
"band_gap": 3.1987,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0011682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.922000Z",
"spacegroup": 15
},
{
"id": "mp-1234569",
"created_at": "2022-09-04T14:43:07.469810Z",
"structure_string": "Mg1 Mn2 P4 O14\n1.0\n5.056785 0.154867 -0.312602\n-1.582904 6.114821 -0.029203\n-1.429884 -3.682794 8.698998\nMg Mn P O\n1 2 4 14\ndirect\n0.183367 0.727713 0.070364 Mg\n0.083303 0.601471 0.371883 Mn\n0.915238 0.387997 0.635804 Mn\n0.250393 0.140478 0.363110 P\n0.588150 0.677049 0.859863 P\n0.408045 0.331003 0.132220 P\n0.745425 0.856565 0.638234 P\n0.085310 0.877755 0.313757 O\n0.064330 0.301174 0.402021 O\n0.323095 0.491661 0.728250 O\n0.204619 0.482716 0.159573 O\n0.397302 0.207574 0.969129 O\n0.460923 0.762058 0.509275 O\n0.689043 0.887672 0.801212 O\n0.283865 0.114917 0.192706 O\n0.537436 0.228661 0.486235 O\n0.540746 0.784598 0.015403 O\n0.845303 0.580403 0.871674 O\n0.692346 0.483034 0.263498 O\n0.925950 0.684769 0.604636 O\n0.925810 0.099063 0.659766 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 3.0090961669094765,
"density_atomic": 0.07894019540447239,
"volume": 266.0241704799509,
"volume_molar": 7.628738096154767,
"formula_full": "Mg1 Mn2 P4 O14",
"formula_reduced": "MgMn2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -164.34521080000002,
"energy_per_atom": -7.82596241904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.3912108,
"band_gap": 0.5293000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.785000Z",
"spacegroup": 1
}
]
}