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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11459",
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"results": [
{
"id": "mp-768925",
"created_at": "2022-09-04T14:47:10.103811Z",
"structure_string": "Li24 Mn7 Cr5 O36\n1.0\n5.007563 0.000000 0.000000\n-0.801239 9.704155 0.000000\n-2.420971 -1.853645 12.918908\nLi Mn Cr O\n24 7 5 36\ndirect\n0.165999 0.000352 0.833885 Li\n0.053325 0.000424 0.615140 Li\n0.999627 0.749364 0.250438 Li\n0.331539 0.750283 0.917819 Li\n0.048688 0.498773 0.111146 Li\n0.378597 0.499539 0.776285 Li\n0.166899 0.500659 0.333410 Li\n0.503056 0.499892 0.000720 Li\n0.289086 0.500416 0.556318 Li\n0.334803 0.249579 0.415743 Li\n0.500946 0.000209 0.499778 Li\n0.280338 0.999628 0.052559 Li\n0.614876 0.998943 0.717631 Li\n0.382654 0.999670 0.280816 Li\n0.716952 0.000993 0.947934 Li\n0.663695 0.750148 0.584386 Li\n0.710253 0.500219 0.444348 Li\n0.831919 0.499746 0.666734 Li\n0.617660 0.502286 0.222514 Li\n0.953585 0.499158 0.888903 Li\n0.664974 0.250001 0.081334 Li\n0.836010 0.999046 0.166808 Li\n0.000912 0.250217 0.749215 Li\n0.951265 0.999698 0.385187 Li\n0.111608 0.250457 0.973429 Mn\n0.223526 0.750418 0.694254 Mn\n0.220648 0.249335 0.194085 Mn\n0.444679 0.250696 0.639112 Mn\n0.444346 0.750015 0.138949 Mn\n0.553771 0.748710 0.359587 Mn\n0.892059 0.751073 0.028994 Mn\n0.104281 0.750289 0.473167 Cr\n0.558719 0.250112 0.859440 Cr\n0.773335 0.749863 0.807653 Cr\n0.770201 0.248203 0.302333 Cr\n0.895251 0.250849 0.526665 Cr\n0.002891 0.863148 0.931573 O\n0.069266 0.636651 0.784517 O\n0.992996 0.361634 0.429751 O\n0.148492 0.363474 0.645062 O\n0.267025 0.363865 0.883498 O\n0.337134 0.863298 0.597627 O\n0.074768 0.134188 0.283926 O\n0.189796 0.138333 0.524643 O\n0.400778 0.135019 0.952099 O\n0.143434 0.861671 0.143450 O\n0.265436 0.864065 0.382365 O\n0.480260 0.861619 0.808984 O\n0.332435 0.137774 0.736596 O\n0.191313 0.638443 0.023740 O\n0.402696 0.636279 0.450681 O\n0.518861 0.637016 0.688733 O\n0.330752 0.638572 0.237289 O\n0.670837 0.638365 0.904724 O\n0.334910 0.361427 0.095553 O\n0.667266 0.362205 0.762073 O\n0.469438 0.362524 0.308446 O\n0.595176 0.364290 0.548444 O\n0.815207 0.363618 0.978132 O\n0.666665 0.861605 0.261467 O\n0.522257 0.137735 0.190105 O\n0.735730 0.136047 0.617891 O\n0.853900 0.138177 0.858903 O\n0.596979 0.863540 0.048277 O\n0.812178 0.861620 0.474462 O\n0.932012 0.864234 0.715468 O\n0.670916 0.136846 0.402183 O\n0.736486 0.636325 0.118658 O\n0.850335 0.636334 0.355158 O\n0.003150 0.638726 0.570575 O\n0.931422 0.363769 0.216802 O\n0.996718 0.138303 0.071426 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.669017661595938,
"density_atomic": 0.11468920555054184,
"volume": 627.7835795825673,
"volume_molar": 5.2508348375873375,
"formula_full": "Li24 Mn7 Cr5 O36",
"formula_reduced": "Li24Mn7Cr5O36",
"formula_anonymous": "A5B7C24D36",
"energy": -494.9413967,
"energy_per_atom": -6.874186065277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.5383967,
"band_gap": 1.1144999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9456552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.976000Z",
"spacegroup": 1
},
{
"id": "mp-780760",
"created_at": "2022-09-04T14:47:04.100946Z",
"structure_string": "Fe10 O9 F11\n1.0\n4.750831 0.000000 0.000000\n-0.108073 4.762318 0.000000\n-0.098940 -0.095497 15.550901\nFe O F\n10 9 11\ndirect\n0.998943 0.001275 0.000613 Fe\n0.974726 0.956779 0.206274 Fe\n0.048671 0.002204 0.400890 Fe\n0.043183 0.993531 0.597990 Fe\n0.032722 0.013745 0.793989 Fe\n0.515911 0.508539 0.093269 Fe\n0.463161 0.496703 0.499827 Fe\n0.472502 0.519201 0.297831 Fe\n0.457754 0.503143 0.702218 Fe\n0.490444 0.482967 0.907772 Fe\n0.186983 0.805769 0.300506 O\n0.202025 0.810230 0.499230 O\n0.194244 0.812028 0.699395 O\n0.307694 0.302789 0.003346 O\n0.314327 0.315596 0.397045 O\n0.308184 0.312458 0.600349 O\n0.310782 0.313131 0.802271 O\n0.697000 0.691116 0.997569 O\n0.677826 0.679130 0.200591 O\n0.190987 0.793300 0.108419 F\n0.201143 0.803987 0.892428 F\n0.286155 0.289241 0.200479 F\n0.700701 0.704943 0.400728 F\n0.699324 0.702925 0.599270 F\n0.703643 0.706732 0.797793 F\n0.799124 0.187690 0.110769 F\n0.810109 0.199196 0.499141 F\n0.799326 0.193569 0.301790 F\n0.807112 0.195682 0.890047 F\n0.805294 0.202398 0.698162 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.301574750273827,
"density_atomic": 0.08526636026024347,
"volume": 351.83863728246746,
"volume_molar": 7.0627393284053435,
"formula_full": "Fe10 O9 F11",
"formula_reduced": "Fe10O9F11",
"formula_anonymous": "A9B10C11",
"energy": -212.87350224,
"energy_per_atom": -7.095783408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.04850224,
"band_gap": 0.8992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 49.0001897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.159000Z",
"spacegroup": 1
},
{
"id": "mp-772868",
"created_at": "2022-09-04T14:46:52.267240Z",
"structure_string": "Li2 Mg1 Cr3 S6 O24\n1.0\n4.157976 2.498955 7.620660\n-4.183401 2.533576 7.622862\n0.017690 -4.840927 7.559542\nLi Mg Cr S O\n2 1 3 6 24\ndirect\n0.181737 0.426612 0.762248 Li\n0.764347 0.179554 0.427945 Li\n0.355005 0.354491 0.347616 Mg\n0.163117 0.143634 0.155809 Cr\n0.642629 0.644297 0.645698 Cr\n0.847188 0.847993 0.855175 Cr\n0.031974 0.743425 0.471644 S\n0.545677 0.952104 0.256180 S\n0.252512 0.552224 0.947087 S\n0.753067 0.466553 0.035988 S\n0.463838 0.036577 0.750146 S\n0.952951 0.246700 0.550440 S\n0.992817 0.948325 0.354213 O\n0.022498 0.705377 0.665336 O\n0.358532 0.964708 0.290197 O\n0.046419 0.689638 0.976253 O\n0.492225 0.896697 0.692795 O\n0.226527 0.615111 0.387829 O\n0.675602 0.975021 0.051135 O\n0.379529 0.643485 0.757607 O\n0.296662 0.507637 0.103972 O\n0.108176 0.287096 0.511652 O\n0.638403 0.757451 0.381343 O\n0.279098 0.377804 0.939731 O\n0.719095 0.654338 0.023969 O\n0.377546 0.235287 0.624505 O\n0.886489 0.691880 0.503039 O\n0.693876 0.494614 0.896142 O\n0.636170 0.373652 0.232818 O\n0.341425 0.007795 0.952662 O\n0.758353 0.381199 0.635708 O\n0.520454 0.102673 0.296746 O\n0.963033 0.337482 0.998907 O\n0.658768 0.022200 0.709962 O\n0.955732 0.270141 0.368540 O\n0.973031 0.046224 0.685265 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mg",
"Cr",
"S",
"O"
],
"chemical_system": "Cr-Li-Mg-O-S",
"density": 2.7432598633129026,
"density_atomic": 0.07718253181952782,
"volume": 466.426782735983,
"volume_molar": 7.802465944083409,
"formula_full": "Li2 Mg1 Cr3 S6 O24",
"formula_reduced": "Li2MgCr3(SO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -254.28213192,
"energy_per_atom": -7.063392553333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.79713192,
"band_gap": 0.9556999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0004412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.585000Z",
"spacegroup": 1
},
{
"id": "mp-1233609",
"created_at": "2022-09-04T14:46:52.292144Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.971415 0.197902 0.166087\n0.212176 6.326478 0.196112\n0.219051 0.260127 8.914418\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.815271 0.765203 0.127340 Ca\n0.530236 0.417047 0.745471 La\n0.044499 0.131075 0.325923 La\n0.999570 0.589954 0.518366 Co\n0.380428 0.942864 0.948288 Co\n0.027944 0.425374 0.934332 Sb\n0.528095 0.981321 0.513976 Sb\n0.355333 0.599918 0.253644 Pb\n0.976906 0.945514 0.745942 Pb\n0.687848 0.957514 0.313678 O\n0.124064 0.493626 0.719393 O\n0.394117 0.032471 0.722304 O\n0.995169 0.508522 0.307113 O\n0.250691 0.817841 0.462302 O\n0.582150 0.692789 0.937814 O\n0.791080 0.157625 0.565836 O\n0.308753 0.259417 0.974827 O\n0.352063 0.245768 0.446572 O\n0.816600 0.211889 0.899124 O\n0.697630 0.706217 0.588411 O\n0.162981 0.888882 0.124343 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Ca",
"La",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Ca-Co-La-O-Pb-Sb",
"density": 6.356189605308783,
"density_atomic": 0.06252276307001352,
"volume": 335.8776702892037,
"volume_molar": 9.63191718391645,
"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "CaLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -146.72802620000002,
"energy_per_atom": -6.987048866666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -135.2080262,
"band_gap": 1.9117000000000008,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.937000Z",
"spacegroup": 1
},
{
"id": "mp-1225914",
"created_at": "2022-09-04T14:46:52.301400Z",
"structure_string": "Cu8 Ge4 Te12\n1.0\n7.395131 0.000000 0.000000\n-0.016326 8.636984 0.000000\n-0.041630 -4.314053 10.475795\nCu Ge Te\n8 4 12\ndirect\n0.496767 0.746802 0.994930 Cu\n0.826781 0.083317 0.666524 Cu\n0.174387 0.418857 0.337212 Cu\n0.662223 0.666517 0.337604 Cu\n0.001520 0.996837 0.995674 Cu\n0.335618 0.337701 0.666458 Cu\n0.499127 0.248540 0.997960 Cu\n0.832370 0.583972 0.666637 Cu\n0.165797 0.917163 0.334501 Ge\n0.339228 0.825544 0.668057 Ge\n0.659533 0.176471 0.340727 Ge\n0.000452 0.497800 0.991890 Ge\n0.679580 0.791059 0.583985 Te\n0.006063 0.135447 0.242430 Te\n0.346613 0.455285 0.914231 Te\n0.336088 0.963040 0.923470 Te\n0.670178 0.299042 0.595614 Te\n0.992319 0.613164 0.255584 Te\n0.827466 0.199952 0.913761 Te\n0.157976 0.535003 0.581862 Te\n0.509497 0.860429 0.240197 Te\n0.824944 0.713282 0.912872 Te\n0.159499 0.056395 0.594154 Te\n0.495974 0.378380 0.243666 Te\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cu",
"Ge",
"Te"
],
"chemical_system": "Cu-Ge-Te",
"density": 5.782743088236098,
"density_atomic": 0.03586875179558495,
"volume": 669.1060825527287,
"volume_molar": 16.789379218769636,
"formula_full": "Cu8 Ge4 Te12",
"formula_reduced": "Cu2GeTe3",
"formula_anonymous": "AB2C3",
"energy": -96.15813384,
"energy_per_atom": -4.0065889100000005,
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"band_gap": 0.0,
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"total_magnetization": 0.0008049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.878000Z",
"spacegroup": 1
},
{
"id": "mp-861324",
"created_at": "2022-09-04T14:46:52.412752Z",
"structure_string": "Ga8 Fe8 O24\n1.0\n5.164322 0.000000 0.000000\n0.013138 8.853175 0.000000\n0.015425 0.014961 9.527973\nGa Fe O\n8 8 24\ndirect\n0.203034 0.323443 0.034106 Ga\n0.001039 0.824978 0.153475 Ga\n0.693843 0.185578 0.161043 Ga\n0.694006 0.684901 0.338419 Ga\n0.001054 0.323659 0.346508 Ga\n0.500809 0.674723 0.651815 Ga\n0.193731 0.313113 0.660621 Ga\n0.499708 0.176408 0.847067 Ga\n0.417115 0.812167 0.151693 Fe\n0.416751 0.309606 0.346546 Fe\n0.202952 0.823961 0.468868 Fe\n0.702206 0.175330 0.531044 Fe\n0.917836 0.690379 0.651351 Fe\n0.192609 0.812382 0.839608 Fe\n0.917120 0.190997 0.848459 Fe\n0.701526 0.674984 0.969455 Fe\n0.296993 0.648118 0.001704 O\n0.567696 0.985931 0.010677 O\n0.803164 0.846303 0.160576 O\n0.326983 0.153577 0.169140 O\n0.061390 0.485880 0.168590 O\n0.577637 0.525308 0.176540 O\n0.576069 0.024632 0.321052 O\n0.060305 0.985235 0.331624 O\n0.328712 0.653423 0.329411 O\n0.803488 0.345727 0.339180 O\n0.568626 0.485375 0.487685 O\n0.298908 0.154443 0.502299 O\n0.797121 0.843675 0.497841 O\n0.068558 0.513386 0.511005 O\n0.303601 0.652287 0.658730 O\n0.827959 0.346951 0.669963 O\n0.559866 0.014190 0.669313 O\n0.074473 0.979301 0.674293 O\n0.075867 0.474452 0.822186 O\n0.560078 0.514999 0.830267 O\n0.830070 0.845500 0.831587 O\n0.302302 0.156778 0.841649 O\n0.069115 0.023643 0.992389 O\n0.797281 0.344279 0.002223 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ga",
"Fe",
"O"
],
"chemical_system": "Fe-Ga-O",
"density": 5.292871616330619,
"density_atomic": 0.09182207684781606,
"volume": 435.6250846546974,
"volume_molar": 6.558488945943759,
"formula_full": "Ga8 Fe8 O24",
"formula_reduced": "GaFeO3",
"formula_anonymous": "ABC3",
"energy": -103.01936392,
"energy_per_atom": -2.575484098,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -68.48336392,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:40.066000Z",
"spacegroup": 1
},
{
"id": "mp-1177325",
"created_at": "2022-09-04T14:46:52.809886Z",
"structure_string": "Li4 Nb2 V3 Co3 O16\n1.0\n-5.975266 0.000000 0.000000\n2.972892 5.200511 0.000000\n-0.019034 -0.054944 -9.782990\nLi Nb V Co O\n4 2 3 3 16\ndirect\n0.331541 0.658043 0.100092 Li\n0.004695 0.012610 0.006418 Li\n0.002982 0.012281 0.509792 Li\n0.655322 0.308693 0.600405 Li\n0.343300 0.688567 0.499912 Nb\n0.668307 0.343115 0.000224 Nb\n0.178041 0.359542 0.766575 V\n0.347532 0.181225 0.283226 V\n0.829257 0.182291 0.275091 V\n0.172976 0.833221 0.791296 Co\n0.660713 0.834650 0.791355 Co\n0.829146 0.659612 0.285486 Co\n0.170651 0.841839 0.408859 O\n0.469612 0.940863 0.653923 O\n0.311675 0.622445 0.893182 O\n0.012968 0.025911 0.701255 O\n0.997568 0.017349 0.197846 O\n0.666153 0.836213 0.409217 O\n0.026025 0.488591 0.659372 O\n0.460256 0.487171 0.658739 O\n0.836622 0.672161 0.914473 O\n0.167560 0.343375 0.407219 O\n0.512034 0.470708 0.157310 O\n0.963386 0.471776 0.157702 O\n0.670765 0.308820 0.395317 O\n0.339145 0.179979 0.906485 O\n0.528617 0.035811 0.155773 O\n0.842851 0.183141 0.905615 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-Nb-O-V",
"density": 4.365409032354009,
"density_atomic": 0.09210498983295211,
"volume": 304.00090213117346,
"volume_molar": 6.538343656431823,
"formula_full": "Li4 Nb2 V3 Co3 O16",
"formula_reduced": "Li4Nb2V3Co3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -220.91284495,
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"energy_above_hull": null,
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"energy_uncorrected": -199.90684495,
"band_gap": 1.1374,
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"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.980000Z",
"spacegroup": 1
},
{
"id": "mp-1336298",
"created_at": "2022-09-04T14:46:52.656367Z",
"structure_string": "Al8 Hg20 Se32\n1.0\n8.404517 0.000000 0.000000\n-4.022105 7.423803 0.000000\n-0.234746 -4.089753 27.619919\nAl Hg Se\n8 20 32\ndirect\n0.931955 0.722704 0.840474 Al\n0.183374 0.338131 0.973804 Al\n0.432337 0.469578 0.594239 Al\n0.689408 0.090468 0.719669 Al\n0.452031 0.233848 0.344468 Al\n0.201791 0.856928 0.466714 Al\n0.943375 0.976884 0.098607 Al\n0.695925 0.605354 0.221074 Al\n0.463623 0.733195 0.840226 Hg\n0.201338 0.869889 0.972546 Hg\n0.926040 0.192215 0.839331 Hg\n0.969836 0.488147 0.585529 Hg\n0.699635 0.620255 0.723612 Hg\n0.647863 0.320371 0.971071 Hg\n0.436850 0.217811 0.843893 Hg\n0.426174 0.941604 0.589079 Hg\n0.213262 0.371479 0.473916 Hg\n0.156106 0.076565 0.723865 Hg\n0.916409 0.228433 0.335089 Hg\n0.938201 0.967750 0.593290 Hg\n0.900949 0.687987 0.337868 Hg\n0.714616 0.119287 0.223778 Hg\n0.644002 0.812168 0.476907 Hg\n0.417988 0.981362 0.080501 Hg\n0.458066 0.716480 0.343348 Hg\n0.399278 0.436580 0.087654 Hg\n0.136382 0.557138 0.224012 Hg\n0.957491 0.465951 0.093212 Hg\n0.989984 0.015932 0.008842 Se\n0.534761 0.975011 0.990088 Se\n0.756599 0.852026 0.882221 Se\n0.484748 0.768974 0.744531 Se\n0.218927 0.856275 0.873533 Se\n0.487974 0.519527 0.992427 Se\n0.232859 0.366700 0.884356 Se\n0.002296 0.491331 0.995825 Se\n0.253464 0.602142 0.632014 Se\n0.015652 0.728650 0.754432 Se\n0.766838 0.399997 0.871579 Se\n0.004452 0.531696 0.489002 Se\n0.726672 0.606855 0.624174 Se\n0.984969 0.268604 0.743388 Se\n0.741555 0.128154 0.629956 Se\n0.508627 0.242889 0.746149 Se\n0.520593 0.471554 0.508903 Se\n0.717562 0.353335 0.383771 Se\n0.263644 0.144154 0.624554 Se\n0.507359 0.278377 0.254072 Se\n0.253855 0.359182 0.374117 Se\n0.493573 0.023646 0.493182 Se\n0.010671 0.995495 0.495514 Se\n0.261118 0.901674 0.375069 Se\n0.041472 0.219361 0.245855 Se\n0.220497 0.101472 0.133527 Se\n0.759483 0.880895 0.379793 Se\n0.745849 0.108471 0.124302 Se\n0.996614 0.773998 0.242839 Se\n0.753119 0.642190 0.129477 Se\n0.504346 0.743959 0.245802 Se\n0.263857 0.638051 0.126751 Se\n",
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"elements": [
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],
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"density": 6.508373885735873,
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"volume": 1723.3028227995708,
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"formula_full": "Al8 Hg20 Se32",
"formula_reduced": "Al2Hg5Se8",
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"updated_at": "2021-11-28T01:37:39.898000Z",
"spacegroup": 1
},
{
"id": "mp-534850",
"created_at": "2022-09-04T14:46:52.691481Z",
"structure_string": "Na1 Ca9 Ti9 Nb1 Si10 O50\n1.0\n-5.510761 0.000000 0.000000\n2.261356 7.181033 0.000000\n-0.837918 -3.351884 -24.221954\nNa Ca Ti Nb Si O\n1 9 9 1 10 50\ndirect\n0.218328 0.394812 0.814784 Na\n0.811736 0.983964 0.614152 Ca\n0.409626 0.581157 0.415246 Ca\n0.389423 0.216328 0.984871 Ca\n0.009901 0.181207 0.215715 Ca\n0.980213 0.804296 0.787280 Ca\n0.609497 0.781390 0.016248 Ca\n0.591000 0.419379 0.583267 Ca\n0.190764 0.018751 0.383722 Ca\n0.791013 0.618685 0.184293 Ca\n0.295922 0.792614 0.900456 Ti\n0.908851 0.408614 0.697048 Ti\n0.501573 0.003129 0.497695 Ti\n0.206886 0.706301 0.597744 Ti\n0.100549 0.602058 0.298758 Ti\n0.805138 0.303752 0.398832 Ti\n0.699249 0.200694 0.099829 Ti\n0.403733 0.902443 0.199693 Ti\n0.001224 0.498510 0.000604 Ti\n0.605669 0.108455 0.800761 Nb\n0.894149 0.072760 0.916344 Si\n0.498293 0.677570 0.712269 Si\n0.702074 0.527039 0.888340 Si\n0.097843 0.278092 0.513205 Si\n0.304556 0.122275 0.684535 Si\n0.696970 0.877277 0.313927 Si\n0.902873 0.722620 0.485155 Si\n0.296311 0.476627 0.114729 Si\n0.502162 0.321813 0.286096 Si\n0.101410 0.920963 0.086769 Si\n0.523999 0.649292 0.870664 O\n0.243561 0.673410 0.964794 O\n0.123366 0.245961 0.668384 O\n0.036750 0.289544 0.945283 O\n0.878697 0.062865 0.848335 O\n0.986953 0.611177 0.862554 O\n0.850139 0.281415 0.763421 O\n0.720998 0.844209 0.467624 O\n0.650911 0.890214 0.743323 O\n0.605327 0.992258 0.941391 O\n0.493480 0.680768 0.644804 O\n0.709637 0.523960 0.955702 O\n0.592942 0.205289 0.659656 O\n0.562852 0.308708 0.859758 O\n0.448046 0.876498 0.562388 O\n0.319941 0.443406 0.268734 O\n0.344391 0.919747 0.837497 O\n0.244563 0.493437 0.542277 O\n0.206695 0.603315 0.735898 O\n0.089054 0.276226 0.445559 O\n0.313409 0.114465 0.751808 O\n0.190716 0.806114 0.459764 O\n0.156761 0.908611 0.654038 O\n0.045610 0.476835 0.363712 O\n0.919539 0.043324 0.069634 O\n0.078889 0.954545 0.934109 O\n0.954743 0.521553 0.634529 O\n0.842777 0.092794 0.343122 O\n0.809235 0.194671 0.538347 O\n0.688522 0.875726 0.246289 O\n0.913012 0.724596 0.552759 O\n0.790039 0.405359 0.260741 O\n0.756137 0.506609 0.456328 O\n0.644785 0.076470 0.164568 O\n0.676076 0.552599 0.729381 O\n0.552882 0.122770 0.435873 O\n0.442223 0.692355 0.143842 O\n0.408720 0.793752 0.339159 O\n0.287047 0.474695 0.047099 O\n0.511711 0.323817 0.353736 O\n0.389679 0.004970 0.061642 O\n0.355287 0.105896 0.257171 O\n0.278563 0.155652 0.530986 O\n0.152727 0.721951 0.236715 O\n0.008157 0.393251 0.140045 O\n0.110974 0.922871 0.154464 O\n0.955270 0.705546 0.057709 O\n0.878626 0.755551 0.331602 O\n0.750834 0.322303 0.037839 O\n0.477821 0.355082 0.132579 O\n",
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"updated_at": "2021-11-28T01:37:42.117000Z",
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},
{
"id": "mp-1076193",
"created_at": "2022-09-04T14:46:52.830948Z",
"structure_string": "Ba4 Sr28 Ti28 Mn4 O80\n1.0\n0.002846 0.001917 11.332359\n11.392364 -0.000270 0.002989\n-5.697423 15.946056 -5.665633\nBa Sr Ti Mn O\n4 28 28 4 80\ndirect\n0.311052 0.060926 0.124134 Ba\n0.310939 0.564047 0.122741 Ba\n0.811387 0.063672 0.124251 Ba\n0.060954 0.809647 0.122930 Ba\n0.302540 0.058638 0.604895 Sr\n0.304409 0.561402 0.608948 Sr\n0.801721 0.059049 0.605728 Sr\n0.807600 0.558560 0.114294 Sr\n0.802181 0.566354 0.606734 Sr\n0.194449 0.440952 0.385432 Sr\n0.196228 0.438959 0.889818 Sr\n0.191346 0.936774 0.380385 Sr\n0.200635 0.938325 0.894473 Sr\n0.690727 0.439676 0.382697 Sr\n0.689924 0.435745 0.888380 Sr\n0.688898 0.938330 0.378795 Sr\n0.696131 0.942976 0.895676 Sr\n0.058747 0.308744 0.116775 Sr\n0.056535 0.298063 0.609618 Sr\n0.057225 0.793237 0.605677 Sr\n0.559347 0.307537 0.116343 Sr\n0.550820 0.294920 0.608954 Sr\n0.559625 0.803011 0.116156 Sr\n0.551323 0.795204 0.603427 Sr\n0.439508 0.190412 0.383401 Sr\n0.447270 0.202450 0.892507 Sr\n0.441212 0.693649 0.381235 Sr\n0.444864 0.701660 0.889411 Sr\n0.944407 0.196997 0.383575 Sr\n0.945072 0.201123 0.891547 Sr\n0.943283 0.693603 0.384292 Sr\n0.945596 0.708798 0.892685 Sr\n0.001727 0.004566 0.002253 Ti\n0.997634 0.995979 0.494282 Ti\n0.001134 0.500644 0.002585 Ti\n0.001511 0.500098 0.501817 Ti\n0.500352 0.000426 0.999553 Ti\n0.499701 0.996261 0.496201 Ti\n0.499995 0.498699 0.996429 Ti\n0.502304 0.498497 0.500877 Ti\n0.252994 0.251449 0.003715 Ti\n0.251477 0.251110 0.501290 Ti\n0.250228 0.748513 0.997772 Ti\n0.250991 0.749706 0.498520 Ti\n0.752752 0.251888 0.002909 Ti\n0.749489 0.248844 0.495209 Ti\n0.748517 0.747362 0.996444 Ti\n0.749897 0.750365 0.494896 Ti\n0.122185 0.115428 0.253961 Ti\n0.109089 0.084493 0.749205 Ti\n0.119584 0.610693 0.252000 Ti\n0.625277 0.111122 0.251430 Ti\n0.600817 0.089589 0.748979 Ti\n0.620320 0.613800 0.250029 Ti\n0.373138 0.389106 0.252769 Ti\n0.374979 0.887330 0.252339 Ti\n0.867615 0.395120 0.252430 Ti\n0.852709 0.412684 0.748734 Ti\n0.871847 0.881970 0.250563 Ti\n0.849586 0.909724 0.749158 Ti\n0.110549 0.592742 0.749621 Mn\n0.604825 0.603874 0.748559 Mn\n0.355571 0.404987 0.748865 Mn\n0.364617 0.901800 0.749127 Mn\n0.120844 0.120289 0.490777 O\n0.121455 0.123198 0.992154 O\n0.121997 0.621570 0.492154 O\n0.120694 0.620930 0.991373 O\n0.623395 0.123766 0.495377 O\n0.622954 0.125822 0.997749 O\n0.621083 0.620120 0.488540 O\n0.623709 0.621957 0.994082 O\n0.123166 0.372457 0.000629 O\n0.128054 0.377431 0.505336 O\n0.125873 0.876920 0.001266 O\n0.128236 0.877036 0.505555 O\n0.629152 0.377721 0.005683 O\n0.631072 0.377813 0.508026 O\n0.627423 0.876472 0.007068 O\n0.628837 0.877345 0.504161 O\n0.371547 0.119288 0.490942 O\n0.372223 0.122132 0.993039 O\n0.371781 0.619026 0.489941 O\n0.375208 0.622623 0.994895 O\n0.873219 0.121557 0.495325 O\n0.874076 0.125968 0.995298 O\n0.873271 0.623042 0.494950 O\n0.869712 0.617332 0.989545 O\n0.379800 0.376268 0.004241 O\n0.380787 0.378800 0.506969 O\n0.380464 0.878708 0.005584 O\n0.376758 0.875505 0.502884 O\n0.873842 0.375042 0.998725 O\n0.879697 0.379984 0.507890 O\n0.876874 0.878622 0.004143 O\n0.882132 0.880908 0.510848 O\n0.065626 0.082768 0.131807 O\n0.084127 0.092446 0.643115 O\n0.056763 0.565318 0.126909 O\n0.069224 0.584359 0.627368 O\n0.563980 0.083017 0.132254 O\n0.569416 0.075618 0.633659 O\n0.571997 0.577644 0.131081 O\n0.572680 0.585744 0.625195 O\n0.434989 0.411780 0.370729 O\n0.445997 0.419122 0.873527 O\n0.438408 0.919273 0.372783 O\n0.444212 0.921705 0.872072 O\n0.935251 0.423716 0.371582 O\n0.936021 0.399421 0.852669 O\n0.930781 0.915983 0.372360 O\n0.928643 0.922700 0.863331 O\n0.313851 0.306805 0.129732 O\n0.320431 0.291981 0.624738 O\n0.317960 0.808843 0.129890 O\n0.320267 0.796026 0.626797 O\n0.818711 0.312335 0.129608 O\n0.831910 0.295713 0.644257 O\n0.813996 0.795944 0.130220 O\n0.813851 0.804773 0.635856 O\n0.187051 0.208412 0.372118 O\n0.188018 0.197741 0.855903 O\n0.183119 0.699020 0.371306 O\n0.192938 0.705882 0.871395 O\n0.690961 0.203156 0.372765 O\n0.681962 0.189288 0.864526 O\n0.694656 0.704184 0.371315 O\n0.691680 0.707355 0.872540 O\n0.497975 0.012614 0.259865 O\n0.435864 0.075452 0.748303 O\n0.490114 0.514348 0.258110 O\n0.426547 0.572526 0.748603 O\n0.996824 0.005945 0.258221 O\n0.945454 0.053057 0.748238 O\n0.973353 0.526035 0.252066 O\n0.921065 0.559835 0.749374 O\n0.231285 0.486706 0.252738 O\n0.174539 0.425165 0.749494 O\n0.247525 0.001141 0.257413 O\n0.179286 0.939123 0.749706 O\n0.722025 0.468494 0.251695 O\n0.692052 0.437499 0.748497 O\n0.739573 0.989485 0.251409 O\n0.680338 0.936538 0.749275 O\n",
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{
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"structure_string": "K1 Cd4 Ga5 S12\n1.0\n8.600089 0.000000 0.000000\n-2.727324 8.220871 0.000000\n-2.497487 -3.832336 7.667045\nK Cd Ga S\n1 4 5 12\ndirect\n0.997924 0.001785 0.004512 K\n0.488355 0.338240 0.936780 Cd\n0.627238 0.708691 0.402577 Cd\n0.407162 0.641517 0.716841 Cd\n0.714677 0.401625 0.636049 Cd\n0.187589 0.555515 0.027078 Ga\n0.021955 0.184247 0.553422 Ga\n0.562518 0.023257 0.191331 Ga\n0.937481 0.471097 0.333592 Ga\n0.321354 0.930369 0.469927 Ga\n0.873843 0.630419 0.542071 S\n0.543192 0.886466 0.629794 S\n0.658623 0.585819 0.875087 S\n0.350653 0.432814 0.147051 S\n0.143586 0.369281 0.439902 S\n0.433025 0.135259 0.366141 S\n0.070732 0.673814 0.226621 S\n0.211820 0.066792 0.658252 S\n0.699639 0.218146 0.088679 S\n0.781282 0.940439 0.302741 S\n0.302546 0.784819 0.952787 S\n0.946006 0.300789 0.779967 S\n",
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{
"id": "mp-1394437",
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"structure_string": "Na2 Mg4 H6 S4 O16\n1.0\n3.197557 7.265954 0.000000\n-3.197557 7.265954 0.000000\n0.000000 4.577292 7.996187\nNa Mg H S O\n2 4 6 4 16\ndirect\n0.628922 0.628922 0.906014 Na\n0.371078 0.371078 0.093986 Na\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.990066 0.990066 0.187273 Mg\n0.009934 0.009934 0.812727 Mg\n0.890090 0.890090 0.495679 H\n0.109910 0.109910 0.504321 H\n0.017477 0.262890 0.273603 H\n0.982523 0.737110 0.726397 H\n0.262890 0.017477 0.273603 H\n0.737110 0.982523 0.726397 H\n0.226292 0.226292 0.837359 S\n0.773708 0.773708 0.162641 S\n0.516669 0.516669 0.707658 S\n0.483331 0.483331 0.292342 S\n0.458003 0.061404 0.722273 O\n0.541997 0.938596 0.277727 O\n0.938596 0.541997 0.277727 O\n0.061404 0.458003 0.722273 O\n0.103520 0.103520 0.923239 O\n0.896480 0.896480 0.076761 O\n0.641084 0.641084 0.627685 O\n0.358916 0.358916 0.372315 O\n0.330389 0.693708 0.167577 O\n0.669611 0.306292 0.832423 O\n0.693708 0.330389 0.167577 O\n0.299895 0.662036 0.828884 O\n0.856409 0.856409 0.426424 O\n0.143591 0.143591 0.573576 O\n0.096443 0.096443 0.285390 O\n0.903557 0.903557 0.714610 O\n",
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"formula_full": "Na2 Mg4 H6 S4 O16",
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"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.074000Z",
"spacegroup": 1
}
]
}