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=energy&page=1732",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=1730",
"results": [
{
"id": "mp-1199329",
"created_at": "2022-09-04T14:45:24.430044Z",
"structure_string": "Gd4 P4 H4 C8 O24\n1.0\n-0.038716 0.000000 8.200029\n-7.745924 5.096101 1.996873\n-7.745924 -5.096101 1.996873\nGd P H C O\n4 4 4 8 24\ndirect\n0.258212 0.011244 0.402611 Gd\n0.258212 0.402611 0.011244 Gd\n0.741788 0.988756 0.597389 Gd\n0.741788 0.597389 0.988756 Gd\n0.475632 0.314559 0.314559 P\n0.524368 0.685441 0.685441 P\n0.971274 0.199535 0.199535 P\n0.028726 0.800465 0.800465 P\n0.412774 0.405163 0.405163 H\n0.587226 0.594837 0.594837 H\n0.857101 0.147024 0.147024 H\n0.142899 0.852976 0.852976 H\n0.096704 0.756256 0.309570 C\n0.096704 0.309570 0.756256 C\n0.903296 0.243744 0.690430 C\n0.903296 0.690430 0.243744 C\n0.092299 0.215435 0.664230 C\n0.092299 0.664230 0.215435 C\n0.907701 0.784565 0.335770 C\n0.907701 0.335770 0.784565 C\n0.319761 0.275133 0.275133 O\n0.680239 0.724867 0.724867 O\n0.574101 0.416155 0.161535 O\n0.574101 0.161535 0.416155 O\n0.425899 0.583845 0.838465 O\n0.425899 0.838465 0.583845 O\n0.208776 0.793378 0.350124 O\n0.208776 0.350124 0.793378 O\n0.791224 0.206622 0.649876 O\n0.791224 0.649876 0.206622 O\n0.154649 0.141967 0.141967 O\n0.845351 0.858033 0.858033 O\n0.950559 0.380328 0.125407 O\n0.950559 0.125407 0.380328 O\n0.049441 0.619672 0.874593 O\n0.049441 0.874593 0.619672 O\n0.198356 0.143766 0.596624 O\n0.198356 0.596624 0.143766 O\n0.801644 0.856234 0.403376 O\n0.801644 0.403376 0.856234 O\n0.491982 0.992883 0.209229 O\n0.491982 0.209229 0.992883 O\n0.508018 0.007117 0.790771 O\n0.508018 0.790771 0.007117 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Gd",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Gd-H-O-P",
"density": 3.176803766558288,
"density_atomic": 0.06804950457542164,
"volume": 646.5881019197321,
"volume_molar": 8.849646735231484,
"formula_full": "Gd4 P4 H4 C8 O24",
"formula_reduced": "GdPH(CO3)2",
"formula_anonymous": "ABCD2E6",
"energy": -363.5725349500001,
"energy_per_atom": -8.263012157954547,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.36853495,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0039105,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.804000Z",
"spacegroup": 12
},
{
"id": "mp-769461",
"created_at": "2022-09-04T14:43:20.610069Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n6.634884 0.000000 0.000000\n-0.048005 9.074262 0.000000\n-0.045339 -0.166598 10.525882\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.259290 0.070695 0.619235 Na\n0.005879 0.255670 0.368712 Na\n0.493288 0.255365 0.366768 Na\n0.007711 0.252748 0.884298 Na\n0.492015 0.253541 0.885608 Na\n0.498011 0.751257 0.126078 Na\n0.004921 0.751956 0.123353 Na\n0.987797 0.737292 0.623512 Na\n0.740552 0.916319 0.388898 Na\n0.740684 0.916782 0.875303 Na\n0.751604 0.356538 0.111236 Mn\n0.748138 0.356651 0.610314 Mn\n0.256470 0.647867 0.395853 Mn\n0.254622 0.648289 0.883205 Mn\n0.251096 0.425168 0.148908 P\n0.247973 0.418092 0.648576 P\n0.751837 0.582029 0.347828 P\n0.751904 0.578665 0.851629 P\n0.750205 0.063390 0.134966 C\n0.753206 0.065758 0.635535 C\n0.246719 0.933765 0.365565 C\n0.246193 0.933926 0.860993 C\n0.248355 0.074690 0.372691 O\n0.250248 0.075184 0.857464 O\n0.749404 0.130443 0.025733 O\n0.746528 0.133940 0.526201 O\n0.749638 0.144164 0.238338 O\n0.745369 0.146259 0.739470 O\n0.063023 0.331283 0.113095 O\n0.439386 0.333129 0.113513 O\n0.063847 0.318367 0.615084 O\n0.433319 0.323630 0.611986 O\n0.251232 0.451319 0.298572 O\n0.748246 0.430727 0.413492 O\n0.250764 0.445790 0.796958 O\n0.751359 0.427495 0.917576 O\n0.250835 0.575440 0.082313 O\n0.759000 0.558115 0.200496 O\n0.240697 0.566460 0.581425 O\n0.757439 0.552711 0.706481 O\n0.564469 0.678483 0.377643 O\n0.937846 0.677569 0.388841 O\n0.567222 0.673795 0.891983 O\n0.937653 0.675985 0.891112 O\n0.250758 0.855818 0.262476 O\n0.233653 0.854014 0.758348 O\n0.243081 0.859368 0.473167 O\n0.257140 0.862932 0.968772 O\n0.751393 0.922030 0.138989 O\n0.765881 0.925821 0.637830 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.802563996901899,
"density_atomic": 0.07889815698925426,
"volume": 633.7283646157905,
"volume_molar": 7.632802830641788,
"formula_full": "Na10 Mn4 P4 C4 O28",
"formula_reduced": "Na5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -363.56347319,
"energy_per_atom": -7.2712694638,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.65547319,
"band_gap": 0.238,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.263000Z",
"spacegroup": 1
},
{
"id": "mp-766884",
"created_at": "2022-09-04T14:45:14.645036Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n6.643700 0.000000 0.000000\n0.000000 5.248852 0.000000\n0.000000 0.323023 17.964678\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.009916 0.755346 0.124203 Na\n0.490084 0.755346 0.124203 Na\n0.509916 0.244654 0.875797 Na\n0.990084 0.244654 0.875797 Na\n0.250000 0.240101 0.711554 Na\n0.995595 0.751691 0.626202 Na\n0.504405 0.751691 0.626202 Na\n0.495595 0.248309 0.373798 Na\n0.004405 0.248309 0.373798 Na\n0.750000 0.759899 0.288446 Na\n0.750000 0.220694 0.071230 Mn\n0.250000 0.779306 0.928770 Mn\n0.750000 0.221327 0.573091 Mn\n0.250000 0.778673 0.426909 Mn\n0.250000 0.295756 0.039750 P\n0.750000 0.704244 0.960250 P\n0.250000 0.298022 0.540445 P\n0.750000 0.701978 0.459555 P\n0.750000 0.269011 0.218084 C\n0.250000 0.730989 0.781916 C\n0.750000 0.269845 0.715037 C\n0.250000 0.730155 0.284963 C\n0.250000 0.724722 0.214605 O\n0.750000 0.049656 0.184797 O\n0.750000 0.475457 0.177247 O\n0.059165 0.217294 0.084858 O\n0.440835 0.217294 0.084858 O\n0.250000 0.595772 0.029731 O\n0.750000 0.828008 0.038181 O\n0.250000 0.171992 0.961819 O\n0.750000 0.404228 0.970269 O\n0.559165 0.782706 0.915142 O\n0.940835 0.782706 0.915142 O\n0.250000 0.524543 0.822753 O\n0.250000 0.950344 0.815203 O\n0.750000 0.275278 0.785395 O\n0.250000 0.722130 0.710243 O\n0.750000 0.051504 0.679074 O\n0.750000 0.472910 0.671940 O\n0.064368 0.224204 0.589065 O\n0.435632 0.224204 0.589065 O\n0.250000 0.595489 0.527152 O\n0.750000 0.834229 0.535624 O\n0.250000 0.165771 0.464376 O\n0.750000 0.404511 0.472848 O\n0.564368 0.775796 0.410935 O\n0.935632 0.775796 0.410935 O\n0.250000 0.527090 0.328060 O\n0.250000 0.948496 0.320926 O\n0.750000 0.277870 0.289757 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.83507731127963,
"density_atomic": 0.0798134761701368,
"volume": 626.4606229330996,
"volume_molar": 7.545268103800819,
"formula_full": "Na10 Mn4 P4 C4 O28",
"formula_reduced": "Na5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -363.56079582,
"energy_per_atom": -7.2712159164,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.65279582,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.999235,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.050000Z",
"spacegroup": 11
},
{
"id": "mp-1931800",
"created_at": "2022-09-04T14:42:15.761850Z",
"structure_string": "Mn13 Si2 Sb2 O28\n1.0\n5.427253 -0.009490 1.328184\n1.655325 8.680341 0.393139\n0.028492 -0.020027 11.753702\nMn Si Sb O\n13 2 2 28\ndirect\n0.958837 0.630553 0.683566 Mn\n0.649007 0.353530 0.148469 Mn\n0.357257 0.365678 0.683328 Mn\n0.035704 0.368200 0.319083 Mn\n0.355521 0.645552 0.850679 Mn\n0.285993 0.998147 0.428456 Mn\n0.203893 0.643612 0.148968 Mn\n0.001008 0.999451 0.000901 Mn\n0.423905 0.000957 0.148648 Mn\n0.794253 0.353660 0.853712 Mn\n0.636151 0.632558 0.314989 Mn\n0.578483 0.998772 0.851580 Mn\n0.714011 0.000661 0.571306 Mn\n0.233598 0.317192 0.000429 Si\n0.771142 0.682432 0.000490 Si\n0.853596 0.999828 0.292273 Sb\n0.148739 0.997494 0.708294 Sb\n0.703624 0.406751 0.300265 O\n0.191671 0.359484 0.426770 O\n0.936219 0.348757 0.000937 O\n0.317517 0.126442 0.000588 O\n0.820531 0.639129 0.570300 O\n0.290831 0.590506 0.700800 O\n0.002388 0.098588 0.577648 O\n0.008046 0.897559 0.419626 O\n0.687179 0.872570 0.000224 O\n0.118545 0.883903 0.160256 O\n0.285310 0.385975 0.119989 O\n0.984943 0.593049 0.298786 O\n0.430298 0.895523 0.580524 O\n0.722631 0.113867 0.159406 O\n0.600019 0.615179 0.121342 O\n0.069416 0.649724 0.998963 O\n0.284055 0.885739 0.841544 O\n0.880208 0.113678 0.839750 O\n0.575205 0.099634 0.422892 O\n0.114356 0.136932 0.289195 O\n0.884070 0.862093 0.711194 O\n0.402368 0.384183 0.879385 O\n0.406617 0.134861 0.710859 O\n0.610787 0.354626 0.569675 O\n0.720000 0.613321 0.880932 O\n0.585755 0.866499 0.289794 O\n0.006393 0.405539 0.703388 O\n0.380948 0.641539 0.427305 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Mn",
"Si",
"Sb",
"O"
],
"chemical_system": "Mn-O-Sb-Si",
"density": 4.385104034054149,
"density_atomic": 0.08128958843080937,
"volume": 553.5764280354587,
"volume_molar": 7.408255935661205,
"formula_full": "Mn13 Si2 Sb2 O28",
"formula_reduced": "Mn13Si2(SbO14)2",
"formula_anonymous": "A2B2C13D28",
"energy": -363.54083155,
"energy_per_atom": -8.078685145555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.62083155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.9983196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.709000Z",
"spacegroup": 8
},
{
"id": "mp-766600",
"created_at": "2022-09-04T14:43:00.738842Z",
"structure_string": "Li32 Ti8 S32\n1.0\n11.027140 0.000000 0.000000\n0.000000 11.027140 0.000000\n0.000000 0.000000 11.027140\nLi Ti S\n32 8 32\ndirect\n0.081577 0.150414 0.659525 Li\n0.081577 0.849586 0.340475 Li\n0.150414 0.340475 0.918423 Li\n0.150414 0.659525 0.081577 Li\n0.159525 0.349586 0.418423 Li\n0.161995 0.838005 0.838005 Li\n0.161995 0.161995 0.161995 Li\n0.159525 0.650414 0.581577 Li\n0.340475 0.081577 0.849586 Li\n0.338005 0.338005 0.661995 Li\n0.338005 0.661995 0.338005 Li\n0.340475 0.918423 0.150414 Li\n0.349586 0.418423 0.159525 Li\n0.349586 0.581577 0.840475 Li\n0.418423 0.159525 0.349586 Li\n0.418423 0.840475 0.650414 Li\n0.581577 0.159525 0.650414 Li\n0.581577 0.840475 0.349586 Li\n0.650414 0.418423 0.840475 Li\n0.650414 0.581577 0.159525 Li\n0.659525 0.081577 0.150414 Li\n0.661995 0.338005 0.338005 Li\n0.661995 0.661995 0.661995 Li\n0.659525 0.918423 0.849586 Li\n0.838005 0.161995 0.838005 Li\n0.840475 0.349586 0.581577 Li\n0.840475 0.650414 0.418423 Li\n0.838005 0.838005 0.161995 Li\n0.849586 0.340475 0.081577 Li\n0.849586 0.659525 0.918423 Li\n0.918423 0.150414 0.340475 Li\n0.918423 0.849586 0.659525 Li\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.250000 Ti\n0.000000 0.500000 0.750000 Ti\n0.250000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.250000 0.000000 Ti\n0.500000 0.750000 0.000000 Ti\n0.750000 0.000000 0.500000 Ti\n0.115526 0.376810 0.635456 S\n0.115526 0.623190 0.364544 S\n0.118013 0.118013 0.881987 S\n0.118013 0.881987 0.118013 S\n0.123190 0.384474 0.135456 S\n0.123190 0.615526 0.864544 S\n0.135456 0.123190 0.384474 S\n0.135456 0.876810 0.615526 S\n0.364544 0.115526 0.623190 S\n0.364544 0.884474 0.376810 S\n0.376810 0.364544 0.884474 S\n0.376810 0.635456 0.115526 S\n0.381987 0.381987 0.381987 S\n0.381987 0.618013 0.618013 S\n0.384474 0.135456 0.123190 S\n0.384474 0.864544 0.876810 S\n0.615526 0.135456 0.876810 S\n0.615526 0.864544 0.123190 S\n0.618013 0.381987 0.618013 S\n0.618013 0.618013 0.381987 S\n0.623190 0.364544 0.115526 S\n0.623190 0.635456 0.884474 S\n0.635456 0.115526 0.376810 S\n0.635456 0.884474 0.623190 S\n0.864544 0.123190 0.615526 S\n0.864544 0.876810 0.384474 S\n0.876810 0.384474 0.864544 S\n0.876810 0.615526 0.135456 S\n0.881987 0.118013 0.118013 S\n0.881987 0.881987 0.881987 S\n0.884474 0.376810 0.364544 S\n0.884474 0.623190 0.635456 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Li",
"Ti",
"S"
],
"chemical_system": "Li-S-Ti",
"density": 2.0199865382403837,
"density_atomic": 0.053696234476819975,
"volume": 1340.87614711757,
"volume_molar": 11.215201249539549,
"formula_full": "Li32 Ti8 S32",
"formula_reduced": "Li4TiS4",
"formula_anonymous": "AB4C4",
"energy": -363.53775999,
"energy_per_atom": -5.049135555416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.44175999,
"band_gap": 2.372,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.744000Z",
"spacegroup": 218
},
{
"id": "mp-1203106",
"created_at": "2022-09-04T14:45:57.725002Z",
"structure_string": "Ga14 Sb14 Te16 Cl52\n1.0\n-11.059774 0.000000 0.000000\n-0.388751 -16.038855 0.000000\n2.079963 7.190916 17.896630\nGa Sb Te Cl\n14 14 16 52\ndirect\n0.777723 0.137397 0.599615 Ga\n0.222277 0.862603 0.400385 Ga\n0.301573 0.693334 0.939367 Ga\n0.698427 0.306666 0.060633 Ga\n0.198233 0.026722 0.159071 Ga\n0.801767 0.973278 0.840929 Ga\n0.787702 0.477455 0.871242 Ga\n0.212298 0.522545 0.128758 Ga\n0.810943 0.636605 0.759939 Ga\n0.189057 0.363395 0.240061 Ga\n0.081452 0.342807 0.547719 Ga\n0.918548 0.657193 0.452281 Ga\n0.438186 0.337721 0.547452 Ga\n0.561814 0.662279 0.452548 Ga\n0.275653 0.037691 0.765851 Sb\n0.724347 0.962309 0.234149 Sb\n0.118920 0.809698 0.788480 Sb\n0.881080 0.190302 0.211520 Sb\n0.253242 0.788803 0.592513 Sb\n0.746758 0.211197 0.407487 Sb\n0.484093 0.824411 0.781595 Sb\n0.515907 0.175589 0.218405 Sb\n0.482754 0.261021 0.768674 Sb\n0.517246 0.738979 0.231326 Sb\n0.317642 0.277758 0.952242 Sb\n0.682358 0.722242 0.047758 Sb\n0.108785 0.271206 0.763811 Sb\n0.891215 0.728794 0.236189 Sb\n0.312193 0.943896 0.873249 Te\n0.687807 0.056104 0.126751 Te\n0.292609 0.691757 0.694364 Te\n0.707391 0.308243 0.305636 Te\n0.063602 0.886287 0.678613 Te\n0.936398 0.113713 0.321387 Te\n0.458476 0.910431 0.673622 Te\n0.541524 0.089569 0.326378 Te\n0.486802 0.152051 0.860955 Te\n0.513198 0.847949 0.139045 Te\n0.313460 0.386136 0.861381 Te\n0.686540 0.613864 0.138619 Te\n0.281981 0.167748 0.668636 Te\n0.718019 0.832252 0.331364 Te\n0.102393 0.179858 0.867762 Te\n0.897607 0.820142 0.132238 Te\n0.774982 0.057821 0.477425 Cl\n0.225018 0.942179 0.522575 Cl\n0.617598 0.096212 0.639047 Cl\n0.382402 0.903788 0.360953 Cl\n0.949195 0.101840 0.654156 Cl\n0.050805 0.898160 0.345844 Cl\n0.775970 0.280236 0.621363 Cl\n0.224030 0.719764 0.378637 Cl\n0.173057 0.799247 0.985848 Cl\n0.826943 0.200753 0.014152 Cl\n0.380798 0.624960 0.012949 Cl\n0.619202 0.375040 0.987051 Cl\n0.215770 0.597819 0.832946 Cl\n0.784230 0.402181 0.167054 Cl\n0.464191 0.756511 0.916010 Cl\n0.535809 0.243489 0.083990 Cl\n0.224703 0.150470 0.260574 Cl\n0.775297 0.849530 0.739426 Cl\n0.339731 0.028637 0.087214 Cl\n0.660269 0.971363 0.912786 Cl\n0.212899 0.912780 0.194184 Cl\n0.787101 0.087220 0.805816 Cl\n0.015950 0.026979 0.099684 Cl\n0.984050 0.973021 0.900316 Cl\n0.863577 0.498875 0.772108 Cl\n0.136423 0.501125 0.227892 Cl\n0.826211 0.335988 0.846043 Cl\n0.173789 0.664012 0.153957 Cl\n0.888400 0.568707 0.974569 Cl\n0.111600 0.431293 0.025431 Cl\n0.597341 0.512438 0.866402 Cl\n0.402659 0.487562 0.133598 Cl\n0.946870 0.639436 0.686635 Cl\n0.053130 0.360564 0.313365 Cl\n0.831891 0.735134 0.873150 Cl\n0.168109 0.264866 0.126850 Cl\n0.627890 0.620058 0.702929 Cl\n0.372110 0.379942 0.297071 Cl\n0.249523 0.376664 0.498071 Cl\n0.750477 0.623336 0.501929 Cl\n0.119252 0.414884 0.667734 Cl\n0.880748 0.585116 0.332266 Cl\n0.927301 0.392638 0.494969 Cl\n0.072699 0.607362 0.505031 Cl\n0.072075 0.198116 0.516830 Cl\n0.927925 0.801884 0.483170 Cl\n0.452552 0.406858 0.668036 Cl\n0.547448 0.593142 0.331964 Cl\n0.564002 0.385300 0.490512 Cl\n0.435998 0.614700 0.509488 Cl\n0.434675 0.192473 0.511718 Cl\n0.565325 0.807527 0.488282 Cl\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Ga",
"Sb",
"Te",
"Cl"
],
"chemical_system": "Cl-Ga-Sb-Te",
"density": 3.4344221702930406,
"density_atomic": 0.030239900644632122,
"volume": 3174.613604990165,
"volume_molar": 19.91455207068939,
"formula_full": "Ga14 Sb14 Te16 Cl52",
"formula_reduced": "Ga7Sb7(Te4Cl13)2",
"formula_anonymous": "A7B7C8D26",
"energy": -363.52454523,
"energy_per_atom": -3.7867140128125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.84454523,
"band_gap": 1.4002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3300519,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.409000Z",
"spacegroup": 2
},
{
"id": "mp-559828",
"created_at": "2022-09-04T14:43:59.974287Z",
"structure_string": "Ce4 Mo8 O30\n1.0\n7.507087 0.000000 0.000000\n-0.776149 7.598997 0.000000\n-1.227287 -0.164087 11.716055\nCe Mo O\n4 8 30\ndirect\n0.742168 0.586090 0.775775 Ce\n0.814005 0.100915 0.230659 Ce\n0.257832 0.413910 0.224225 Ce\n0.185995 0.899085 0.769341 Ce\n0.774580 0.577635 0.128798 Mo\n0.069604 0.241151 0.523017 Mo\n0.225420 0.422365 0.871202 Mo\n0.599692 0.333372 0.473225 Mo\n0.728079 0.081979 0.873648 Mo\n0.271921 0.918021 0.126352 Mo\n0.400308 0.666628 0.526775 Mo\n0.930396 0.758849 0.476983 Mo\n0.163672 0.205978 0.812118 O\n0.550408 0.499581 0.153542 O\n0.792471 0.114329 0.022887 O\n0.216196 0.402899 0.021405 O\n0.836328 0.794022 0.187882 O\n0.770593 0.290510 0.804121 O\n0.461143 0.167640 0.524740 O\n0.912850 0.741119 0.629145 O\n0.413500 0.481117 0.396589 O\n0.229407 0.709490 0.195879 O\n0.207769 0.423193 0.587131 O\n0.783804 0.597101 0.978595 O\n0.651820 0.236066 0.326563 O\n0.071793 0.583813 0.817596 O\n0.155865 0.720458 0.447310 O\n0.846857 0.906914 0.819072 O\n0.449592 0.500419 0.846458 O\n0.874223 0.958970 0.406536 O\n0.792231 0.576807 0.412869 O\n0.505171 0.988325 0.149709 O\n0.928207 0.416187 0.182404 O\n0.494829 0.011675 0.850291 O\n0.844135 0.279542 0.552690 O\n0.586500 0.518883 0.603411 O\n0.087150 0.258881 0.370855 O\n0.153143 0.093086 0.180928 O\n0.125777 0.041030 0.593464 O\n0.538857 0.832360 0.475260 O\n0.348180 0.763934 0.673437 O\n0.207529 0.885671 0.977113 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ce",
"Mo",
"O"
],
"chemical_system": "Ce-Mo-O",
"density": 4.491901586577152,
"density_atomic": 0.0628405773692034,
"volume": 668.3579584770517,
"volume_molar": 9.58320405717867,
"formula_full": "Ce4 Mo8 O30",
"formula_reduced": "Ce2Mo4O15",
"formula_anonymous": "A2B4C15",
"energy": -363.52019597,
"energy_per_atom": -8.655242761190475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.29419597,
"band_gap": 0.0537999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000087,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.702000Z",
"spacegroup": 2
},
{
"id": "mp-1331450",
"created_at": "2022-09-04T14:45:12.152188Z",
"structure_string": "Mn13 Si2 Sb2 O28\n1.0\n11.410067 2.793709 0.000000\n-11.410067 2.793709 0.000000\n0.000000 1.686584 8.683226\nMn Si Sb O\n13 2 2 28\ndirect\n0.357597 0.040733 0.369447 Mn\n0.202524 0.350564 0.646470 Mn\n0.959415 0.642314 0.634322 Mn\n0.642314 0.959415 0.634322 Mn\n0.793800 0.644050 0.354448 Mn\n0.285550 0.713577 0.001853 Mn\n0.644050 0.793800 0.354448 Mn\n0.998327 0.998327 0.000549 Mn\n0.427447 0.575666 0.999043 Mn\n0.350564 0.202524 0.646470 Mn\n0.040733 0.357597 0.369447 Mn\n0.575666 0.427447 0.999043 Mn\n0.713577 0.285550 0.001853 Mn\n0.765973 0.765973 0.682808 Si\n0.228398 0.228398 0.317568 Si\n0.854131 0.145975 0.000172 Sb\n0.145975 0.854131 0.000172 Sb\n0.996111 0.295947 0.593249 O\n0.381560 0.807900 0.640516 O\n0.063097 0.063097 0.651243 O\n0.681975 0.681975 0.873558 O\n0.609170 0.179040 0.360871 O\n0.008369 0.708740 0.409494 O\n0.419964 0.997183 0.901412 O\n0.572327 0.991524 0.102441 O\n0.312495 0.312495 0.127430 O\n0.721199 0.881026 0.116097 O\n0.594701 0.714261 0.614025 O\n0.708740 0.008369 0.409494 O\n0.991524 0.572327 0.102441 O\n0.117963 0.276940 0.886133 O\n0.278640 0.399552 0.384821 O\n0.930887 0.930887 0.350276 O\n0.881026 0.721199 0.116097 O\n0.276940 0.117963 0.886133 O\n0.997183 0.419964 0.901412 O\n0.596449 0.885215 0.863068 O\n0.404736 0.115501 0.137907 O\n0.714261 0.594701 0.614025 O\n0.885215 0.596449 0.863068 O\n0.807900 0.381560 0.640516 O\n0.399552 0.278640 0.384821 O\n0.115501 0.404736 0.137907 O\n0.295947 0.996111 0.593249 O\n0.179040 0.609170 0.360871 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Mn",
"Si",
"Sb",
"O"
],
"chemical_system": "Mn-O-Sb-Si",
"density": 4.385075027806298,
"density_atomic": 0.08128905072271138,
"volume": 553.5800898143276,
"volume_molar": 7.408304939545162,
"formula_full": "Mn13 Si2 Sb2 O28",
"formula_reduced": "Mn13Si2(SbO14)2",
"formula_anonymous": "A2B2C13D28",
"energy": -363.5109061200001,
"energy_per_atom": -8.078020136000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.59090612,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.0369171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.724000Z",
"spacegroup": 12
},
{
"id": "mp-773037",
"created_at": "2022-09-04T14:39:05.913756Z",
"structure_string": "Mn12 Bi4 O32\n1.0\n8.609403 0.000000 0.000000\n0.000000 8.609403 0.000000\n0.000000 0.000000 8.609403\nMn Bi O\n12 4 32\ndirect\n0.098898 0.151102 0.625000 Mn\n0.125000 0.401102 0.848898 Mn\n0.151102 0.625000 0.098898 Mn\n0.348898 0.375000 0.598898 Mn\n0.375000 0.598898 0.348898 Mn\n0.401102 0.848898 0.125000 Mn\n0.598898 0.348898 0.375000 Mn\n0.625000 0.098898 0.151102 Mn\n0.651102 0.875000 0.901102 Mn\n0.848898 0.125000 0.401102 Mn\n0.875000 0.901102 0.651102 Mn\n0.901102 0.651102 0.875000 Mn\n0.125000 0.875000 0.375000 Bi\n0.375000 0.125000 0.875000 Bi\n0.625000 0.625000 0.625000 Bi\n0.875000 0.375000 0.125000 Bi\n0.071588 0.138399 0.402610 O\n0.097390 0.928412 0.638399 O\n0.125698 0.625698 0.874302 O\n0.111601 0.178412 0.847390 O\n0.138399 0.402610 0.071588 O\n0.124302 0.375698 0.624302 O\n0.152610 0.611601 0.321588 O\n0.178412 0.847390 0.111601 O\n0.321588 0.152610 0.611601 O\n0.347390 0.388399 0.821588 O\n0.375698 0.624302 0.124302 O\n0.361601 0.597390 0.571588 O\n0.388399 0.821588 0.347390 O\n0.374302 0.374302 0.374302 O\n0.402610 0.071588 0.138399 O\n0.428412 0.861601 0.902610 O\n0.571588 0.361601 0.597390 O\n0.597390 0.571588 0.361601 O\n0.625698 0.874302 0.125698 O\n0.611601 0.321588 0.152610 O\n0.638399 0.097390 0.928412 O\n0.624302 0.124302 0.375698 O\n0.652610 0.888399 0.678412 O\n0.678412 0.652610 0.888399 O\n0.821588 0.347390 0.388399 O\n0.847390 0.111601 0.178412 O\n0.875698 0.875698 0.875698 O\n0.861601 0.902610 0.428412 O\n0.888399 0.678412 0.652610 O\n0.874302 0.125698 0.625698 O\n0.902610 0.428412 0.861601 O\n0.928412 0.638399 0.097390 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O",
"density": 5.22290046848262,
"density_atomic": 0.0752180595504811,
"volume": 638.1446196147317,
"volume_molar": 8.006243176159522,
"formula_full": "Mn12 Bi4 O32",
"formula_reduced": "Mn3BiO8",
"formula_anonymous": "AB3C8",
"energy": -363.49894684,
"energy_per_atom": -7.572894725833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.49894684,
"band_gap": 0.5023,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0020078,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.432000Z",
"spacegroup": 212
},
{
"id": "mp-850972",
"created_at": "2022-09-04T14:40:43.924431Z",
"structure_string": "Li8 Mn10 Cr4 O24\n1.0\n9.115029 0.000000 0.000000\n0.000000 5.147582 0.000000\n0.000000 1.887542 9.975029\nLi Mn Cr O\n8 10 4 24\ndirect\n0.910634 0.009615 0.739129 Li\n0.924081 0.491715 0.266928 Li\n0.583472 0.760076 0.503633 Li\n0.585523 0.500939 0.264878 Li\n0.410634 0.990385 0.260871 Li\n0.424081 0.508285 0.733072 Li\n0.083472 0.239924 0.496367 Li\n0.085523 0.499061 0.735122 Li\n0.913996 0.250499 0.997977 Mn\n0.925357 0.748620 0.498244 Mn\n0.751725 0.996969 0.260315 Mn\n0.578984 0.248880 0.004986 Mn\n0.735220 0.510457 0.740329 Mn\n0.425357 0.251380 0.501756 Mn\n0.413996 0.749501 0.002023 Mn\n0.251725 0.003031 0.739685 Mn\n0.235220 0.489543 0.259671 Mn\n0.078984 0.751120 0.995014 Mn\n0.752114 0.248640 0.504483 Cr\n0.746162 0.752410 0.998538 Cr\n0.246162 0.247590 0.001462 Cr\n0.252114 0.751360 0.495517 Cr\n0.905515 0.107223 0.391657 O\n0.912846 0.877752 0.101124 O\n0.764996 0.125248 0.888057 O\n0.773778 0.876289 0.610643 O\n0.895608 0.607996 0.885730 O\n0.910116 0.395033 0.615047 O\n0.586107 0.140967 0.389877 O\n0.770329 0.617236 0.385527 O\n0.595474 0.895155 0.116624 O\n0.732534 0.385379 0.117463 O\n0.574940 0.607937 0.897414 O\n0.412846 0.122248 0.898876 O\n0.584868 0.381037 0.609417 O\n0.405515 0.892777 0.608343 O\n0.273778 0.123711 0.389357 O\n0.410116 0.604967 0.384953 O\n0.264996 0.874752 0.111943 O\n0.395608 0.392004 0.114270 O\n0.095474 0.104845 0.883376 O\n0.232534 0.614621 0.882537 O\n0.270329 0.382764 0.614473 O\n0.086107 0.859033 0.610123 O\n0.084868 0.618963 0.390583 O\n0.074940 0.392063 0.102586 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.24642687424757,
"density_atomic": 0.09828388982521484,
"volume": 468.03194380895013,
"volume_molar": 6.12729183868241,
"formula_full": "Li8 Mn10 Cr4 O24",
"formula_reduced": "Li4Mn5Cr2O12",
"formula_anonymous": "A2B4C5D12",
"energy": -363.4984636,
"energy_per_atom": -7.902140513043478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.3344636,
"band_gap": 0.2550000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.526000Z",
"spacegroup": 4
},
{
"id": "mp-691043",
"created_at": "2022-09-04T14:40:15.523037Z",
"structure_string": "Ba10 Pr5 Nb1 Sn4 O30\n1.0\n8.799818 0.000000 0.000000\n-4.345314 -9.819146 0.000000\n-4.380945 0.024232 -9.852408\nBa Pr Nb Sn O\n10 5 1 4 30\ndirect\n0.249753 0.000632 0.000236 Ba\n0.849297 0.400234 0.801962 Ba\n0.750247 0.999368 0.999764 Ba\n0.452288 0.802317 0.600728 Ba\n0.352161 0.398854 0.801289 Ba\n0.050363 0.198864 0.399432 Ba\n0.949637 0.801136 0.600568 Ba\n0.647839 0.601146 0.198711 Ba\n0.547712 0.197683 0.399272 Ba\n0.150703 0.599766 0.198038 Ba\n0.700056 0.299794 0.100387 Pr\n0.299944 0.700206 0.899613 Pr\n0.900842 0.100353 0.700884 Pr\n0.500000 0.500000 0.500000 Pr\n0.099158 0.899647 0.299116 Pr\n0.000000 0.500000 0.500000 Nb\n0.199893 0.299880 0.100110 Sn\n0.800107 0.700120 0.899890 Sn\n0.400044 0.100209 0.700378 Sn\n0.599956 0.899791 0.299622 Sn\n0.484615 0.821848 0.103320 O\n0.085496 0.223948 0.902826 O\n0.281251 0.497299 0.023208 O\n0.956928 0.310050 0.074792 O\n0.043072 0.689950 0.925208 O\n0.718749 0.502701 0.976792 O\n0.685049 0.622355 0.702930 O\n0.880770 0.897205 0.822781 O\n0.555575 0.708472 0.873580 O\n0.643636 0.091111 0.724989 O\n0.317924 0.902566 0.775187 O\n0.515385 0.178152 0.896680 O\n0.284941 0.022307 0.503145 O\n0.481901 0.297611 0.623219 O\n0.156066 0.109924 0.673445 O\n0.235206 0.490419 0.525295 O\n0.920407 0.309223 0.572957 O\n0.109805 0.574340 0.690071 O\n0.890195 0.425660 0.309929 O\n0.079593 0.690777 0.427043 O\n0.764794 0.509581 0.474705 O\n0.843934 0.890076 0.326555 O\n0.518099 0.702389 0.376781 O\n0.715059 0.977693 0.496855 O\n0.682076 0.097434 0.224813 O\n0.356364 0.908889 0.275011 O\n0.444425 0.291528 0.126420 O\n0.119230 0.102795 0.177219 O\n0.314951 0.377645 0.297070 O\n0.914504 0.776052 0.097174 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ba",
"Pr",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Nb-O-Pr-Sn",
"density": 6.09654655674516,
"density_atomic": 0.0587327327648378,
"volume": 851.3140398250646,
"volume_molar": 10.25346595758157,
"formula_full": "Ba10 Pr5 Nb1 Sn4 O30",
"formula_reduced": "Ba10Pr5Nb(Sn2O15)2",
"formula_anonymous": "AB4C5D10E30",
"energy": -363.46197252,
"energy_per_atom": -7.269239450400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.85197252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9995232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.435000Z",
"spacegroup": 2
},
{
"id": "mp-583967",
"created_at": "2022-09-04T14:44:15.351929Z",
"structure_string": "Li8 Co4 P8 O32\n1.0\n8.292558 0.000000 0.000000\n-1.994999 8.167495 0.000000\n-0.044377 -0.039601 10.587885\nLi Co P O\n8 4 8 32\ndirect\n0.439182 0.223107 0.565935 Li\n0.445388 0.717459 0.939242 Li\n0.385270 0.900750 0.669720 Li\n0.636367 0.171431 0.852140 Li\n0.620350 0.587229 0.171312 Li\n0.607070 0.104553 0.323030 Li\n0.551867 0.781364 0.431686 Li\n0.380008 0.403916 0.830451 Li\n0.906008 0.920376 0.832289 Co\n0.088194 0.576447 0.339204 Co\n0.904162 0.426579 0.665632 Co\n0.109937 0.077743 0.159451 Co\n0.715015 0.470412 0.418270 P\n0.749626 0.059048 0.597884 P\n0.280744 0.530719 0.584063 P\n0.250529 0.944659 0.404829 P\n0.751931 0.551226 0.904213 P\n0.243657 0.450290 0.098033 P\n0.290245 0.028723 0.909393 P\n0.727367 0.963752 0.080764 P\n0.180959 0.068614 0.319719 O\n0.119673 0.540329 0.663847 O\n0.896132 0.708340 0.876341 O\n0.718972 0.997451 0.464113 O\n0.402965 0.435587 0.162552 O\n0.265100 0.511784 0.963051 O\n0.594713 0.303101 0.423239 O\n0.106955 0.781502 0.400069 O\n0.894622 0.222021 0.605464 O\n0.587648 0.576736 0.855038 O\n0.353556 0.886412 0.856496 O\n0.407232 0.914951 0.345319 O\n0.214695 0.481021 0.445875 O\n0.119899 0.036148 0.843382 O\n0.873886 0.454084 0.341611 O\n0.609048 0.795233 0.082193 O\n0.397573 0.700012 0.582641 O\n0.272780 0.012571 0.538426 O\n0.819310 0.929558 0.675914 O\n0.350902 0.396301 0.642002 O\n0.410858 0.193813 0.888868 O\n0.648661 0.608125 0.362225 O\n0.167518 0.572142 0.179890 O\n0.109472 0.281510 0.103010 O\n0.669001 0.099419 0.145909 O\n0.247514 0.998368 0.053389 O\n0.800773 0.409363 0.821692 O\n0.780992 0.519808 0.558307 O\n0.599357 0.091781 0.668635 O\n0.767347 0.013599 0.935532 O\n0.899337 0.950220 0.140371 O\n0.757894 0.507727 0.042125 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.433763042139213,
"density_atomic": 0.0725131435818193,
"volume": 717.1113736274093,
"volume_molar": 8.30489544727156,
"formula_full": "Li8 Co4 P8 O32",
"formula_reduced": "Li2Co(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -363.46115212,
"energy_per_atom": -6.989637540769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.92515212,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.481000Z",
"spacegroup": 1
}
]
}