HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12175",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12173",
"results": [
{
"id": "mp-753172",
"created_at": "2022-09-04T14:42:08.600744Z",
"structure_string": "Li8 Cr10 O20\n1.0\n-4.314409 0.240781 -5.050210\n3.454590 5.672273 0.014672\n6.882802 -2.580374 -5.048949\nLi Cr O\n8 10 20\ndirect\n0.192079 0.397294 0.797817 Li\n0.190674 0.893820 0.294253 Li\n0.809335 0.606165 0.205759 Li\n0.807905 0.102687 0.702180 Li\n0.607382 0.704561 0.902128 Li\n0.610849 0.209013 0.402714 Li\n0.389130 0.290950 0.097306 Li\n0.392588 0.795408 0.597870 Li\n0.999991 0.750018 0.749993 Cr\n0.000034 0.249995 0.250035 Cr\n0.605918 0.448890 0.649350 Cr\n0.604286 0.948011 0.150340 Cr\n0.395735 0.552015 0.349650 Cr\n0.394072 0.051124 0.850633 Cr\n0.802382 0.345729 0.950675 Cr\n0.801959 0.845033 0.451515 Cr\n0.198041 0.654955 0.048465 Cr\n0.197625 0.154287 0.549309 Cr\n0.889322 0.427459 0.741763 O\n0.888970 0.932658 0.238646 O\n0.111037 0.567332 0.261360 O\n0.110660 0.072596 0.758272 O\n0.315450 0.455378 0.570249 O\n0.319754 0.967483 0.069870 O\n0.680250 0.532530 0.430137 O\n0.684559 0.044620 0.929732 O\n0.516388 0.365925 0.870867 O\n0.511602 0.866274 0.369832 O\n0.488404 0.633729 0.130144 O\n0.483631 0.134096 0.629141 O\n0.900203 0.647950 0.967073 O\n0.916481 0.159581 0.470536 O\n0.083527 0.340412 0.029470 O\n0.099787 0.852037 0.532891 O\n0.713017 0.266762 0.165806 O\n0.710061 0.763742 0.671419 O\n0.289909 0.736266 0.828607 O\n0.287004 0.233212 0.334195 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 4.020966155711171,
"density_atomic": 0.10275677869914705,
"volume": 369.8052866298681,
"volume_molar": 5.860577604940031,
"formula_full": "Li8 Cr10 O20",
"formula_reduced": "Li4Cr5O10",
"formula_anonymous": "A4B5C10",
"energy": -299.18472826000004,
"energy_per_atom": -7.87328232263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.45472826,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0022186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.379000Z",
"spacegroup": 2
},
{
"id": "mp-1226617",
"created_at": "2022-09-04T14:42:01.359257Z",
"structure_string": "Ce1 Er1\n1.0\n1.748987 -3.029335 0.000000\n1.748987 3.029335 0.000000\n0.000000 0.000000 5.746580\nCe Er\n1 1\ndirect\n0.666667 0.333333 0.500000 Ce\n0.333333 0.666667 0.000000 Er\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ce",
"Er"
],
"chemical_system": "Ce-Er",
"density": 8.381935267048677,
"density_atomic": 0.03284404654693398,
"volume": 60.89383648698737,
"volume_molar": 18.335562737053092,
"formula_full": "Ce1 Er1",
"formula_reduced": "CeEr",
"formula_anonymous": "AB",
"energy": -10.30592498,
"energy_per_atom": -5.15296249,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.30592498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0723708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.418000Z",
"spacegroup": 187
},
{
"id": "mp-1222930",
"created_at": "2022-09-04T14:42:01.643438Z",
"structure_string": "La1 Al1 Co4\n1.0\n2.615851 -4.530787 0.000000\n2.615851 4.530787 0.000000\n0.000000 0.000000 3.836622\nLa Al Co\n1 1 4\ndirect\n0.666667 0.333333 0.000000 La\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.000000 Co\n0.659096 0.829548 0.500000 Co\n0.170452 0.829548 0.500000 Co\n0.170452 0.340904 0.500000 Co\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Al",
"Co"
],
"chemical_system": "Al-Co-La",
"density": 7.333284662601593,
"density_atomic": 0.06597594103698112,
"volume": 90.94224206119097,
"volume_molar": 9.127783045374743,
"formula_full": "La1 Al1 Co4",
"formula_reduced": "LaAlCo4",
"formula_anonymous": "ABC4",
"energy": -38.13615045,
"energy_per_atom": -6.356025075000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.13615045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1465634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.345000Z",
"spacegroup": 187
},
{
"id": "mp-1275262",
"created_at": "2022-09-04T14:42:05.175752Z",
"structure_string": "Sr2 La2 V2 Fe2 O12\n1.0\n-3.910888 0.005680 -3.918771\n0.011159 -3.942406 -3.924245\n-3.931634 -7.900385 3.951018\nSr La V Fe O\n2 2 2 2 12\ndirect\n0.375890 0.248444 0.126733 Sr\n0.873731 0.252081 0.624365 Sr\n0.117554 0.763646 0.372079 La\n0.628008 0.744856 0.878702 La\n0.249944 0.499885 0.749672 V\n0.749370 0.500872 0.250681 V\n0.999836 0.000430 0.997761 Fe\n0.499900 0.000185 0.502567 Fe\n0.631607 0.249927 0.373678 O\n0.126995 0.253900 0.872239 O\n0.624414 0.750752 0.373270 O\n0.128421 0.743292 0.873574 O\n0.117383 0.250439 0.373611 O\n0.619822 0.253638 0.872204 O\n0.871699 0.744911 0.124671 O\n0.372290 0.747027 0.627993 O\n0.877501 0.245760 0.127660 O\n0.370723 0.258308 0.625822 O\n0.384829 0.744558 0.124592 O\n0.880084 0.747091 0.628126 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-La-O-Sr-V",
"density": 5.8591146335683755,
"density_atomic": 0.0821889707496691,
"volume": 243.34165299278337,
"volume_molar": 7.327188435468083,
"formula_full": "Sr2 La2 V2 Fe2 O12",
"formula_reduced": "SrLaVFeO6",
"formula_anonymous": "ABCDE6",
"energy": -164.63956852,
"energy_per_atom": -8.231978426000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.48356852,
"band_gap": 0.8815,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0005605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.105000Z",
"spacegroup": 8
},
{
"id": "mp-850993",
"created_at": "2022-09-04T14:42:05.176986Z",
"structure_string": "Li2 Mn8 P6 O24\n1.0\n4.829186 -8.364396 0.000000\n4.829186 8.364396 0.000000\n0.000000 0.000000 6.209399\nLi Mn P O\n2 8 6 24\ndirect\n0.333333 0.666667 0.028041 Li\n0.666667 0.333333 0.528041 Li\n0.963919 0.696491 0.249222 Mn\n0.333333 0.666667 0.492463 Mn\n0.303509 0.267428 0.249222 Mn\n0.732572 0.036081 0.249222 Mn\n0.267428 0.963919 0.749222 Mn\n0.696491 0.732572 0.749222 Mn\n0.666667 0.333333 0.992463 Mn\n0.036081 0.303509 0.749222 Mn\n0.018965 0.630395 0.749851 P\n0.611430 0.981035 0.749851 P\n0.369605 0.388570 0.749851 P\n0.630395 0.611430 0.249851 P\n0.388570 0.018965 0.249851 P\n0.981035 0.369605 0.249851 P\n0.066741 0.748820 0.554903 O\n0.070911 0.747379 0.945732 O\n0.131058 0.555606 0.740448 O\n0.343832 0.843042 0.253034 O\n0.156958 0.500790 0.253034 O\n0.424549 0.868942 0.740448 O\n0.252621 0.323532 0.945732 O\n0.251180 0.317921 0.554903 O\n0.499210 0.656168 0.253034 O\n0.444394 0.575451 0.740448 O\n0.676468 0.929089 0.945732 O\n0.682079 0.933259 0.554903 O\n0.323532 0.070911 0.445732 O\n0.317921 0.066741 0.054903 O\n0.555606 0.424549 0.240448 O\n0.500790 0.343832 0.753034 O\n0.748820 0.682079 0.054903 O\n0.747379 0.676468 0.445732 O\n0.575451 0.131058 0.240448 O\n0.843042 0.499210 0.753034 O\n0.656168 0.156958 0.753034 O\n0.868942 0.444394 0.240448 O\n0.933259 0.251180 0.054903 O\n0.929089 0.252621 0.445732 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.3870976327318965,
"density_atomic": 0.07973920651558233,
"volume": 501.6352901904454,
"volume_molar": 7.552295819275773,
"formula_full": "Li2 Mn8 P6 O24",
"formula_reduced": "LiMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -328.96215087,
"energy_per_atom": -8.22405377175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.13015087,
"band_gap": 2.7473000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9987652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.289000Z",
"spacegroup": 173
},
{
"id": "mp-558998",
"created_at": "2022-09-04T14:42:05.182767Z",
"structure_string": "K8 Cu4 Si16 O40\n1.0\n8.376632 0.000000 0.000000\n0.000000 11.202409 0.000000\n0.000000 4.096308 10.666791\nK Cu Si O\n8 4 16 40\ndirect\n0.250000 0.582613 0.913795 K\n0.750000 0.941649 0.442780 K\n0.750000 0.022902 0.044634 K\n0.250000 0.977098 0.955366 K\n0.750000 0.417387 0.086205 K\n0.250000 0.466411 0.529220 K\n0.250000 0.058351 0.557220 K\n0.750000 0.533589 0.470780 K\n0.497378 0.211392 0.712525 Cu\n0.502622 0.788608 0.287475 Cu\n0.002622 0.211392 0.712525 Cu\n0.997378 0.788608 0.287475 Cu\n0.934336 0.484614 0.750626 Si\n0.443147 0.096346 0.238960 Si\n0.440597 0.750923 0.589420 Si\n0.565664 0.484614 0.750626 Si\n0.559403 0.249077 0.410580 Si\n0.940787 0.728585 0.036270 Si\n0.559213 0.728585 0.036270 Si\n0.059213 0.271415 0.963730 Si\n0.065664 0.515386 0.249374 Si\n0.940597 0.249077 0.410580 Si\n0.943147 0.903654 0.761040 Si\n0.434336 0.515386 0.249374 Si\n0.059403 0.750923 0.589420 Si\n0.440787 0.271415 0.963730 Si\n0.056853 0.096346 0.238960 Si\n0.556853 0.903654 0.761040 Si\n0.998232 0.216832 0.111183 O\n0.001768 0.783168 0.888817 O\n0.458982 0.029816 0.748121 O\n0.053328 0.610744 0.706709 O\n0.250000 0.079150 0.229414 O\n0.532899 0.748823 0.468360 O\n0.967101 0.748823 0.468360 O\n0.979169 0.858145 0.640949 O\n0.501768 0.216832 0.111183 O\n0.041018 0.029816 0.748121 O\n0.032899 0.251177 0.531640 O\n0.014623 0.174310 0.894679 O\n0.946672 0.389256 0.293291 O\n0.970396 0.394945 0.671934 O\n0.529604 0.394945 0.671934 O\n0.531389 0.412646 0.903257 O\n0.750000 0.691963 0.038507 O\n0.470396 0.605055 0.328066 O\n0.029604 0.605055 0.328066 O\n0.020831 0.141855 0.359051 O\n0.250000 0.460299 0.264707 O\n0.520831 0.858145 0.640949 O\n0.541018 0.970184 0.251879 O\n0.446672 0.610744 0.706709 O\n0.467101 0.251177 0.531640 O\n0.968611 0.412646 0.903257 O\n0.985377 0.825690 0.105321 O\n0.750000 0.920850 0.770586 O\n0.250000 0.789531 0.567237 O\n0.468611 0.587354 0.096743 O\n0.750000 0.539701 0.735293 O\n0.498232 0.783168 0.888817 O\n0.958982 0.970184 0.251879 O\n0.485377 0.174310 0.894679 O\n0.514623 0.825690 0.105321 O\n0.250000 0.308037 0.961493 O\n0.479169 0.141855 0.359051 O\n0.553328 0.389256 0.293291 O\n0.031389 0.587354 0.096743 O\n0.750000 0.210469 0.432763 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"K",
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-K-O-Si",
"density": 2.7477500726160606,
"density_atomic": 0.06793510729057556,
"volume": 1000.9552161174469,
"volume_molar": 8.864548832228655,
"formula_full": "K8 Cu4 Si16 O40",
"formula_reduced": "K2Cu(Si2O5)2",
"formula_anonymous": "AB2C4D10",
"energy": -501.43501693,
"energy_per_atom": -7.374044366617647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.95501693,
"band_gap": 2.6867,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0036755,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.875000Z",
"spacegroup": 11
},
{
"id": "mp-756067",
"created_at": "2022-09-04T14:42:07.903992Z",
"structure_string": "Li4 V6 Sb2 O16\n1.0\n-3.002060 5.196004 0.004512\n0.007008 0.012584 9.772546\n3.013267 5.202483 0.008791\nLi V Sb O\n4 6 2 16\ndirect\n0.333151 0.903460 0.333372 Li\n0.666656 0.403169 0.666039 Li\n0.000256 0.991444 0.998669 Li\n0.000376 0.490219 0.000018 Li\n0.170380 0.213804 0.657557 V\n0.829299 0.714216 0.829809 V\n0.341024 0.714210 0.829840 V\n0.658292 0.214614 0.171029 V\n0.171262 0.214259 0.169799 V\n0.829390 0.714525 0.341339 V\n0.333099 0.487744 0.335707 Sb\n0.666575 0.987818 0.666891 Sb\n0.333721 0.107522 0.333369 O\n0.666805 0.608076 0.666970 O\n0.000834 0.304520 0.998845 O\n0.999933 0.807088 0.000068 O\n0.668234 0.592965 0.165861 O\n0.165789 0.592456 0.166600 O\n0.835375 0.093214 0.330907 O\n0.165814 0.592881 0.668947 O\n0.831617 0.092532 0.834888 O\n0.331560 0.092885 0.831128 O\n0.479292 0.345275 0.037677 O\n0.485004 0.347297 0.479456 O\n0.036880 0.345516 0.485634 O\n0.963267 0.845376 0.518331 O\n0.518436 0.845835 0.518317 O\n0.517974 0.844918 0.962934 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Sb",
"O"
],
"chemical_system": "Li-O-Sb-V",
"density": 4.525311497604549,
"density_atomic": 0.09161199688512583,
"volume": 305.6368265294967,
"volume_molar": 6.573528538572612,
"formula_full": "Li4 V6 Sb2 O16",
"formula_reduced": "Li2V3SbO8",
"formula_anonymous": "AB2C3D8",
"energy": -216.77635661,
"energy_per_atom": -7.742012736071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.58435661,
"band_gap": 1.3082000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0007295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.901000Z",
"spacegroup": 186
},
{
"id": "mp-1173635",
"created_at": "2022-09-04T14:42:05.186867Z",
"structure_string": "Sr18 La2 Mg1 Ru9 O40\n1.0\n3.725491 -0.076925 -1.331246\n-0.396069 3.705177 -1.331246\n3.848334 4.193737 69.090437\nSr La Mg Ru O\n18 2 1 9 40\ndirect\n0.362438 0.362438 0.971412 Sr\n0.354885 0.354885 0.771127 Sr\n0.637562 0.637562 0.828588 Sr\n0.357263 0.357263 0.670981 Sr\n0.644377 0.644377 0.728989 Sr\n0.357798 0.357798 0.570959 Sr\n0.641699 0.641699 0.628782 Sr\n0.357140 0.357140 0.471071 Sr\n0.641932 0.641932 0.528792 Sr\n0.357429 0.357429 0.371062 Sr\n0.642571 0.642571 0.428938 Sr\n0.358068 0.358068 0.271208 Sr\n0.642860 0.642860 0.328929 Sr\n0.358301 0.358301 0.171218 Sr\n0.642202 0.642202 0.229041 Sr\n0.355623 0.355623 0.071011 Sr\n0.642737 0.642737 0.129019 Sr\n0.645115 0.645115 0.028873 Sr\n0.330239 0.330239 0.872556 La\n0.669761 0.669761 0.927444 La\n0.000000 0.000000 0.900000 Mg\n0.001190 0.001190 0.800181 Ru\n0.000153 0.000153 0.699842 Ru\n0.999756 0.999756 0.599882 Ru\n0.999772 0.999772 0.499962 Ru\n0.000000 0.000000 0.400000 Ru\n0.998810 0.998810 0.999819 Ru\n0.000228 0.000228 0.300038 Ru\n0.000244 0.000244 0.200118 Ru\n0.999847 0.999847 0.100158 Ru\n0.133745 0.133745 0.934437 O\n0.166014 0.166014 0.833121 O\n0.500000 0.000000 0.900000 O\n0.162654 0.162654 0.732369 O\n0.833986 0.833986 0.966879 O\n0.499761 0.001548 0.799816 O\n0.163382 0.163382 0.632329 O\n0.866255 0.866255 0.865563 O\n0.000000 0.500000 0.900000 O\n0.500286 0.000538 0.699872 O\n0.000001 0.499877 0.499981 O\n0.162532 0.162532 0.532434 O\n0.839760 0.839760 0.767602 O\n0.001548 0.499761 0.799816 O\n0.499582 0.999435 0.599848 O\n0.162972 0.162972 0.432468 O\n0.837348 0.837348 0.667409 O\n0.000538 0.500286 0.699872 O\n0.499877 0.000001 0.499981 O\n0.162920 0.162920 0.332506 O\n0.835960 0.835960 0.567383 O\n0.999435 0.499582 0.599848 O\n0.500000 0.000000 0.400000 O\n0.000565 0.500418 0.200152 O\n0.164040 0.164040 0.232617 O\n0.837080 0.837080 0.467494 O\n0.500123 0.999999 0.300019 O\n0.162652 0.162652 0.132591 O\n0.837028 0.837028 0.367532 O\n0.000000 0.500000 0.400000 O\n0.500418 0.000565 0.200152 O\n0.998452 0.500239 0.000184 O\n0.160240 0.160240 0.032398 O\n0.837468 0.837468 0.267566 O\n0.999999 0.500123 0.300019 O\n0.499714 0.999462 0.100128 O\n0.836618 0.836618 0.167671 O\n0.500239 0.998452 0.000184 O\n0.837346 0.837346 0.067631 O\n0.999462 0.499714 0.100128 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mg",
"Ru",
"O"
],
"chemical_system": "La-Mg-O-Ru-Sr",
"density": 5.728286843460927,
"density_atomic": 0.07042407761589288,
"volume": 993.9782297440105,
"volume_molar": 8.55125258842007,
"formula_full": "Sr18 La2 Mg1 Ru9 O40",
"formula_reduced": "Sr18La2MgRu9O40",
"formula_anonymous": "AB2C9D18E40",
"energy": -503.4454903,
"energy_per_atom": -7.192078432857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.9654903,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.1999489,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.599000Z",
"spacegroup": 12
},
{
"id": "mp-1182381",
"created_at": "2022-09-04T14:42:01.309560Z",
"structure_string": "Mn8 P8 H56 O56\n1.0\n10.288629 0.000000 0.000000\n0.000000 10.562904 0.000000\n0.000000 0.000000 10.957902\nMn P H O\n8 8 56 56\ndirect\n0.409480 0.801475 0.248906 Mn\n0.590520 0.301475 0.251094 Mn\n0.090520 0.198525 0.748906 Mn\n0.909480 0.698525 0.751094 Mn\n0.590520 0.198525 0.751094 Mn\n0.409480 0.698525 0.748906 Mn\n0.909480 0.801475 0.251094 Mn\n0.090520 0.301475 0.248906 Mn\n0.349719 0.494928 0.133715 P\n0.650281 0.994928 0.366285 P\n0.150281 0.505072 0.633715 P\n0.849719 0.005072 0.866285 P\n0.650281 0.505072 0.866285 P\n0.349719 0.005072 0.633715 P\n0.849719 0.494928 0.366285 P\n0.150281 0.994928 0.133715 P\n0.656202 0.674254 0.328082 H\n0.343798 0.174254 0.171918 H\n0.843798 0.325746 0.828082 H\n0.156202 0.825746 0.671918 H\n0.343798 0.325746 0.671918 H\n0.656202 0.825746 0.828082 H\n0.156202 0.674254 0.171918 H\n0.843798 0.174254 0.328082 H\n0.544870 0.584259 0.283720 H\n0.455130 0.084259 0.216280 H\n0.955130 0.415741 0.783720 H\n0.044870 0.915741 0.716280 H\n0.455130 0.415741 0.716280 H\n0.544870 0.915741 0.783720 H\n0.044870 0.584259 0.216280 H\n0.955130 0.084259 0.283720 H\n0.319803 0.796068 0.498813 H\n0.680197 0.296068 0.001187 H\n0.180197 0.203932 0.998813 H\n0.819803 0.703932 0.501187 H\n0.680197 0.203932 0.501187 H\n0.319803 0.703932 0.998813 H\n0.819803 0.796068 0.001187 H\n0.180197 0.296068 0.498813 H\n0.264129 0.671319 0.438749 H\n0.735871 0.171319 0.061251 H\n0.235871 0.328681 0.938749 H\n0.764129 0.828681 0.561251 H\n0.735871 0.328681 0.561251 H\n0.264129 0.828681 0.938749 H\n0.764129 0.671319 0.061251 H\n0.235871 0.171319 0.438749 H\n0.623116 0.866872 0.112278 H\n0.376884 0.366872 0.387722 H\n0.876884 0.133128 0.612278 H\n0.123116 0.633128 0.887722 H\n0.376884 0.133128 0.887722 H\n0.623116 0.633128 0.612278 H\n0.123116 0.866872 0.387722 H\n0.876884 0.366872 0.112278 H\n0.523453 0.850075 0.004342 H\n0.476547 0.350075 0.495658 H\n0.976547 0.149925 0.504342 H\n0.023453 0.649925 0.995658 H\n0.476547 0.149925 0.995658 H\n0.523453 0.649925 0.504342 H\n0.023453 0.850075 0.495658 H\n0.976547 0.350075 0.004342 H\n0.395021 0.488240 0.934519 H\n0.604979 0.988240 0.565481 H\n0.104979 0.511760 0.434519 H\n0.895021 0.011760 0.065481 H\n0.604979 0.511760 0.065481 H\n0.395021 0.011760 0.434519 H\n0.895021 0.488240 0.565481 H\n0.104979 0.988240 0.934519 H\n0.256336 0.415145 0.207224 O\n0.743664 0.915145 0.292776 O\n0.243664 0.584855 0.707224 O\n0.756336 0.084855 0.792776 O\n0.743664 0.584855 0.792776 O\n0.256336 0.084855 0.707224 O\n0.756336 0.415145 0.292776 O\n0.243664 0.915145 0.207224 O\n0.494967 0.464816 0.160120 O\n0.505033 0.964816 0.339880 O\n0.005033 0.535184 0.660120 O\n0.994967 0.035184 0.839880 O\n0.505033 0.535184 0.839880 O\n0.494967 0.035184 0.660120 O\n0.994967 0.464816 0.339880 O\n0.005033 0.964816 0.160120 O\n0.326445 0.639542 0.147167 O\n0.673555 0.139542 0.352833 O\n0.173555 0.360458 0.647167 O\n0.826445 0.860458 0.852833 O\n0.673555 0.360458 0.852833 O\n0.326445 0.860458 0.647167 O\n0.826445 0.639542 0.352833 O\n0.173555 0.139542 0.147167 O\n0.322880 0.460638 0.992166 O\n0.677120 0.960638 0.507834 O\n0.177120 0.539362 0.492166 O\n0.822880 0.039362 0.007834 O\n0.677120 0.539362 0.007834 O\n0.322880 0.039362 0.492166 O\n0.822880 0.460638 0.507834 O\n0.177120 0.960638 0.992166 O\n0.560039 0.665642 0.325822 O\n0.439961 0.165642 0.174178 O\n0.939961 0.334358 0.825822 O\n0.060039 0.834358 0.674178 O\n0.439961 0.334358 0.674178 O\n0.560039 0.834358 0.825822 O\n0.060039 0.665642 0.174178 O\n0.939961 0.165642 0.325822 O\n0.304262 0.753857 0.418822 O\n0.695738 0.253857 0.081178 O\n0.195738 0.246143 0.918822 O\n0.804262 0.746143 0.581178 O\n0.695738 0.246143 0.581178 O\n0.304262 0.746143 0.918822 O\n0.804262 0.753857 0.081178 O\n0.195738 0.253857 0.418822 O\n0.530054 0.864909 0.092957 O\n0.469946 0.364909 0.407043 O\n0.969946 0.135091 0.592957 O\n0.030054 0.635091 0.907043 O\n0.469946 0.135091 0.907043 O\n0.530054 0.635091 0.592957 O\n0.030054 0.864909 0.407043 O\n0.969946 0.364909 0.092957 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P",
"density": 2.2863709728012727,
"density_atomic": 0.10748347961662494,
"volume": 1190.8806865627532,
"volume_molar": 5.602852439723704,
"formula_full": "Mn8 P8 H56 O56",
"formula_reduced": "MnP(HO)7",
"formula_anonymous": "ABC7D7",
"energy": -803.33235253,
"energy_per_atom": -6.276034004140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -751.51635253,
"band_gap": 3.9845,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.2585867,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.251000Z",
"spacegroup": 61
},
{
"id": "mp-1226882",
"created_at": "2022-09-04T14:42:07.907186Z",
"structure_string": "Ce2 Al3 Fe1\n1.0\n4.729952 -2.762736 0.000000\n4.729952 2.762736 0.000000\n3.116254 0.000000 4.504899\nCe Al Fe\n2 3 1\ndirect\n0.625710 0.625710 0.625710 Ce\n0.374290 0.374290 0.374290 Ce\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Fe"
],
"chemical_system": "Al-Ce-Fe",
"density": 5.88161360050855,
"density_atomic": 0.05096125045098911,
"volume": 117.73651444778365,
"volume_molar": 11.817097709938778,
"formula_full": "Ce2 Al3 Fe1",
"formula_reduced": "Ce2Al3Fe",
"formula_anonymous": "AB2C3",
"energy": -33.60196277,
"energy_per_atom": -5.600327128333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.60196277,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2426789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.118000Z",
"spacegroup": 166
},
{
"id": "mp-1218168",
"created_at": "2022-09-04T14:42:08.884961Z",
"structure_string": "Sr1 Nd3 Al1 Cu1 O8\n1.0\n2.665551 -6.399276 0.000000\n2.665551 6.399276 0.000000\n0.000000 0.000000 5.322141\nSr Nd Al Cu O\n1 3 1 1 8\ndirect\n0.144600 0.855400 0.500000 Sr\n0.637558 0.362442 0.000000 Nd\n0.361399 0.638601 0.000000 Nd\n0.861450 0.138550 0.500000 Nd\n0.497526 0.502474 0.500000 Al\n0.004387 0.995613 0.000000 Cu\n0.815140 0.184860 0.000000 O\n0.340533 0.659467 0.500000 O\n0.669253 0.330747 0.500000 O\n0.184476 0.815524 0.000000 O\n0.737813 0.745973 0.745489 O\n0.254027 0.262187 0.254511 O\n0.254027 0.262187 0.745489 O\n0.737813 0.745973 0.254511 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-Nd-O-Sr",
"density": 6.7574397117103455,
"density_atomic": 0.07710700346752392,
"volume": 181.56586782543752,
"volume_molar": 7.810108666116713,
"formula_full": "Sr1 Nd3 Al1 Cu1 O8",
"formula_reduced": "SrNd3AlCuO8",
"formula_anonymous": "ABCD3E8",
"energy": -107.83257921,
"energy_per_atom": -7.702327086428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.33657921,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.106000Z",
"spacegroup": 38
},
{
"id": "mp-1206726",
"created_at": "2022-09-04T14:42:01.320940Z",
"structure_string": "Tb2 Ag1 Sb3\n1.0\n10.262590 0.000000 0.000000\n0.000000 10.262590 0.000000\n0.000000 0.000000 38.551178\nTb Ag Sb\n2 1 3\ndirect\n0.500000 0.500000 0.241815 Tb\n0.500000 0.500000 0.758185 Tb\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.689723 Sb\n0.500000 0.500000 0.310277 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"Ag",
"Sb"
],
"chemical_system": "Ag-Sb-Tb",
"density": 0.3234993156058042,
"density_atomic": 0.0014777454798091828,
"volume": 4060.239115584887,
"volume_molar": 407.522191221835,
"formula_full": "Tb2 Ag1 Sb3",
"formula_reduced": "Tb2AgSb3",
"formula_anonymous": "AB2C3",
"energy": -11.42385959,
"energy_per_atom": -1.9039765983333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.84785959,
"band_gap": 0.1181999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8912307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.612000Z",
"spacegroup": 123
}
]
}