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=-nelements&page=25",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=23",
"results": [
{
"id": "mp-1228298",
"created_at": "2022-09-04T14:40:09.789077Z",
"structure_string": "Ba3 Sr1 Tl2 Cu2 Hg1 O10\n1.0\n-1.950322 1.950322 21.489518\n1.950322 -1.950322 21.489518\n1.950322 1.950322 -21.489518\nBa Sr Tl Cu Hg O\n3 1 2 2 1 10\ndirect\n0.658433 0.658433 0.000000 Ba\n0.430322 0.430322 0.000000 Ba\n0.568619 0.568619 0.000000 Ba\n0.344466 0.344466 0.000000 Sr\n0.777681 0.777681 0.000000 Tl\n0.224179 0.224179 0.000000 Tl\n0.883852 0.883852 0.000000 Cu\n0.114050 0.114050 0.000000 Cu\n0.999809 0.999809 0.000000 Hg\n0.272680 0.272680 0.000000 O\n0.728754 0.728754 0.000000 O\n0.952924 0.952924 0.000000 O\n0.046576 0.046576 0.000000 O\n0.384887 0.884887 0.500000 O\n0.884887 0.384887 0.500000 O\n0.612903 0.112903 0.500000 O\n0.112903 0.612903 0.500000 O\n0.825347 0.825347 0.000000 O\n0.176729 0.176729 0.000000 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ba",
"Sr",
"Tl",
"Cu",
"Hg",
"O"
],
"chemical_system": "Ba-Cu-Hg-O-Sr-Tl",
"density": 7.090041449444108,
"density_atomic": 0.05811045763422431,
"volume": 326.9635238392943,
"volume_molar": 10.36326507339919,
"formula_full": "Ba3 Sr1 Tl2 Cu2 Hg1 O10",
"formula_reduced": "Ba3SrTl2Cu2HgO10",
"formula_anonymous": "ABC2D2E3F10",
"energy": -105.67063662,
"energy_per_atom": -5.56161245368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.80063662,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.522000Z",
"spacegroup": 107
},
{
"id": "mp-1236109",
"created_at": "2022-09-04T14:40:09.447051Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-3.999016 4.251523 0.065076\n-4.269779 -4.530507 -0.166377\n-1.890010 2.373053 8.524252\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.374440 0.962305 0.225830 Sr\n0.914515 0.443896 0.185564 Sr\n0.069309 0.608070 0.777605 Sr\n0.626477 0.021316 0.807896 Sr\n0.124825 0.205975 0.857009 Li\n0.501837 0.494272 0.996352 Mn\n0.982758 0.942559 0.067697 Mn\n0.476385 0.281155 0.518551 Cu\n0.545904 0.719933 0.479239 Cu\n0.982556 0.276891 0.498153 Cu\n0.183534 0.016639 0.615585 S\n0.655902 0.516223 0.653803 S\n0.342493 0.479767 0.338043 S\n0.802961 0.005965 0.357868 S\n0.260885 0.182802 0.015230 O\n0.720945 0.801941 0.992534 O\n0.815756 0.317397 0.947086 O\n0.212266 0.691643 0.015955 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.5878448480391825,
"density_atomic": 0.058494463702181615,
"volume": 307.72142970051146,
"volume_molar": 10.29523202513847,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -107.43788932,
"energy_per_atom": -5.968771628888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.34188932,
"band_gap": 1.0064000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0008289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.177000Z",
"spacegroup": 1
},
{
"id": "mp-1204018",
"created_at": "2022-09-04T14:40:10.646101Z",
"structure_string": "Zn4 H32 C8 S8 I8 N16\n1.0\n11.099142 0.000000 0.000000\n0.000000 8.103971 0.000000\n-0.058302 0.000000 15.145152\nZn H C S I N\n4 32 8 8 8 16\ndirect\n0.264978 0.518470 0.885277 Zn\n0.735022 0.018470 0.614723 Zn\n0.735022 0.481530 0.114723 Zn\n0.264978 0.981530 0.385277 Zn\n0.241628 0.686836 0.611086 H\n0.758372 0.186836 0.888914 H\n0.758372 0.313164 0.388914 H\n0.241628 0.813164 0.111086 H\n0.207054 0.645792 0.721757 H\n0.792946 0.145792 0.778243 H\n0.792946 0.354208 0.278243 H\n0.207054 0.854208 0.221757 H\n0.427355 0.626148 0.555838 H\n0.572645 0.126148 0.944162 H\n0.572645 0.373852 0.444162 H\n0.427355 0.873852 0.055838 H\n0.534172 0.521263 0.621517 H\n0.465828 0.021263 0.878483 H\n0.465828 0.478737 0.378483 H\n0.534172 0.978737 0.121517 H\n0.069405 0.257523 0.102409 H\n0.930595 0.757523 0.397591 H\n0.930595 0.742477 0.897591 H\n0.069405 0.242477 0.602409 H\n0.118415 0.264148 0.992812 H\n0.881585 0.764148 0.507188 H\n0.881585 0.735852 0.007188 H\n0.118415 0.235852 0.492812 H\n0.204280 0.333948 0.216280 H\n0.795720 0.833948 0.283720 H\n0.795720 0.666052 0.783720 H\n0.204280 0.166052 0.716280 H\n0.342006 0.425754 0.185760 H\n0.657994 0.925754 0.314240 H\n0.657994 0.574246 0.814240 H\n0.342006 0.074246 0.685760 H\n0.376446 0.577903 0.683435 C\n0.623554 0.077903 0.816565 C\n0.623554 0.422097 0.316565 C\n0.376446 0.922097 0.183435 C\n0.240489 0.347756 0.082939 C\n0.759511 0.847756 0.417061 C\n0.759511 0.652244 0.917061 C\n0.240489 0.152244 0.582939 C\n0.423886 0.490290 0.780772 S\n0.576114 0.990290 0.719228 S\n0.576114 0.509710 0.219228 S\n0.423886 0.009710 0.280772 S\n0.354222 0.395010 0.009539 S\n0.645778 0.895010 0.490461 S\n0.645778 0.604990 0.990461 S\n0.354222 0.104990 0.509539 S\n0.229619 0.835573 0.918848 I\n0.770381 0.335573 0.581152 I\n0.770381 0.164427 0.081152 I\n0.229619 0.664427 0.418848 I\n0.068895 0.374309 0.823059 I\n0.931105 0.874309 0.676941 I\n0.931105 0.625691 0.176941 I\n0.068895 0.125691 0.323059 I\n0.268426 0.648240 0.672390 N\n0.731574 0.148240 0.827610 N\n0.731574 0.351760 0.327610 N\n0.268426 0.851760 0.172390 N\n0.452246 0.576090 0.615003 N\n0.547754 0.076090 0.884997 N\n0.547754 0.423910 0.384997 N\n0.452246 0.923910 0.115003 N\n0.136664 0.278279 0.058365 N\n0.863336 0.778279 0.441635 N\n0.863336 0.721721 0.941635 N\n0.136664 0.221721 0.558365 N\n0.260484 0.378076 0.168371 N\n0.739516 0.878076 0.331629 N\n0.739516 0.621924 0.831629 N\n0.260484 0.121924 0.668371 N\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"S",
"I",
"N"
],
"chemical_system": "C-H-I-N-S-Zn",
"density": 2.298755096777529,
"density_atomic": 0.05578952579666481,
"volume": 1362.2628784656815,
"volume_molar": 10.794393166109352,
"formula_full": "Zn4 H32 C8 S8 I8 N16",
"formula_reduced": "ZnH8C2S2(IN2)2",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -402.68028337,
"energy_per_atom": -5.2984247811842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.84828337,
"band_gap": 3.6644,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2576507,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.254000Z",
"spacegroup": 14
},
{
"id": "mp-1238260",
"created_at": "2022-09-04T14:40:13.153270Z",
"structure_string": "Cs8 Mo8 H16 C16 S8 O56\n1.0\n16.836979 0.000000 0.000000\n0.000000 9.986275 0.000000\n0.000000 5.253153 12.006650\nCs Mo H C S O\n8 8 16 16 8 56\ndirect\n0.902705 0.031672 0.711886 Cs\n0.597295 0.031672 0.211886 Cs\n0.097295 0.968328 0.288114 Cs\n0.402705 0.968328 0.788114 Cs\n0.518203 0.522995 0.187602 Cs\n0.981797 0.522995 0.687602 Cs\n0.481797 0.477005 0.812398 Cs\n0.018203 0.477005 0.312398 Cs\n0.640742 0.766756 0.883613 Mo\n0.859258 0.766756 0.383613 Mo\n0.359258 0.233244 0.116387 Mo\n0.140742 0.233244 0.616387 Mo\n0.635259 0.130321 0.839217 Mo\n0.864741 0.130321 0.339217 Mo\n0.364741 0.869679 0.160783 Mo\n0.135259 0.869679 0.660783 Mo\n0.706785 0.569920 0.089214 H\n0.793215 0.569920 0.589214 H\n0.293215 0.430080 0.910786 H\n0.206785 0.430080 0.410786 H\n0.706371 0.487217 0.007207 H\n0.793629 0.487217 0.507207 H\n0.293629 0.512783 0.992793 H\n0.206371 0.512783 0.492793 H\n0.665140 0.425497 0.685925 H\n0.834860 0.425497 0.185925 H\n0.334860 0.574503 0.314075 H\n0.165140 0.574503 0.814075 H\n0.632710 0.340696 0.614412 H\n0.867290 0.340696 0.114412 H\n0.367290 0.659304 0.385588 H\n0.132710 0.659304 0.885588 H\n0.788376 0.689949 0.783346 C\n0.711624 0.689949 0.283346 C\n0.211624 0.310051 0.216654 C\n0.288376 0.310051 0.716654 C\n0.717724 0.620374 0.745770 C\n0.782276 0.620374 0.245770 C\n0.282276 0.379626 0.254230 C\n0.217724 0.379626 0.754230 C\n0.799740 0.247352 0.857805 C\n0.700260 0.247352 0.357805 C\n0.200260 0.752648 0.142195 C\n0.299740 0.752648 0.642195 C\n0.744562 0.296263 0.932664 C\n0.755438 0.296263 0.432664 C\n0.255438 0.703737 0.067336 C\n0.244562 0.703737 0.567336 C\n0.669033 0.905563 0.989927 S\n0.830967 0.905563 0.489927 S\n0.330967 0.094437 0.010073 S\n0.169033 0.094437 0.510073 S\n0.630844 0.995592 0.724008 S\n0.869156 0.995592 0.224008 S\n0.369156 0.004408 0.275992 S\n0.130844 0.004408 0.775992 S\n0.540735 0.717184 0.906461 O\n0.959265 0.717184 0.406461 O\n0.459265 0.282816 0.093539 O\n0.040735 0.282816 0.593539 O\n0.536192 0.151599 0.866041 O\n0.963808 0.151599 0.366041 O\n0.463808 0.848401 0.133959 O\n0.036192 0.848401 0.633959 O\n0.676057 0.561794 0.026162 O\n0.823943 0.561794 0.526162 O\n0.323943 0.438206 0.973838 O\n0.176057 0.438206 0.473838 O\n0.626758 0.346849 0.686756 O\n0.873242 0.346849 0.186756 O\n0.373242 0.653151 0.313244 O\n0.126758 0.653151 0.813244 O\n0.765614 0.757738 0.844508 O\n0.734386 0.757738 0.344508 O\n0.234386 0.242262 0.155492 O\n0.265614 0.242262 0.655492 O\n0.649151 0.640351 0.779557 O\n0.850849 0.640351 0.279557 O\n0.350849 0.359649 0.220443 O\n0.149151 0.359649 0.720443 O\n0.857337 0.679649 0.755311 O\n0.642663 0.679649 0.255311 O\n0.142663 0.320351 0.244689 O\n0.357337 0.320351 0.744689 O\n0.729222 0.545849 0.689086 O\n0.770778 0.545849 0.189086 O\n0.270778 0.454151 0.310914 O\n0.229222 0.454151 0.810914 O\n0.760308 0.183201 0.804482 O\n0.739692 0.183201 0.304482 O\n0.239692 0.816799 0.195518 O\n0.260308 0.816799 0.695518 O\n0.671830 0.252017 0.938048 O\n0.828170 0.252017 0.438048 O\n0.328170 0.747983 0.061952 O\n0.171830 0.747983 0.561952 O\n0.872052 0.270694 0.850616 O\n0.627948 0.270694 0.350616 O\n0.127948 0.729306 0.149384 O\n0.372052 0.729306 0.649384 O\n0.769698 0.376273 0.978522 O\n0.730302 0.376273 0.478522 O\n0.230302 0.623727 0.021478 O\n0.269698 0.623727 0.521478 O\n0.484012 0.323627 0.549662 O\n0.015988 0.323627 0.049662 O\n0.515988 0.676373 0.450338 O\n0.984012 0.676373 0.950338 O\n0.981721 0.764224 0.994868 O\n0.518279 0.764224 0.494868 O\n0.018279 0.235776 0.005132 O\n0.481721 0.235776 0.505132 O\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Cs",
"Mo",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Cs-H-Mo-O-S",
"density": 2.6251913836048546,
"density_atomic": 0.05547898157378125,
"volume": 2018.7825519300802,
"volume_molar": 10.854814903174066,
"formula_full": "Cs8 Mo8 H16 C16 S8 O56",
"formula_reduced": "CsMoH2C2SO7",
"formula_anonymous": "ABCD2E2F7",
"energy": -762.6933718399999,
"energy_per_atom": -6.809762248571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -694.58137184,
"band_gap": 0.0176,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.070000Z",
"spacegroup": 14
},
{
"id": "mp-1173102",
"created_at": "2022-09-04T14:40:18.775649Z",
"structure_string": "Ti4 H4 C2 Se8 Cl32 O10\n1.0\n11.949683 0.000000 0.000000\n0.000000 12.503050 0.000000\n0.000000 6.079740 13.561956\nTi H C Se Cl O\n4 4 2 8 32 10\ndirect\n0.115480 0.504949 0.628314 Ti\n0.115480 0.495051 0.871686 Ti\n0.884520 0.504949 0.128314 Ti\n0.884520 0.495051 0.371686 Ti\n0.175797 0.950730 0.086697 H\n0.175797 0.049270 0.413303 H\n0.824203 0.950730 0.586697 H\n0.824203 0.049270 0.913303 H\n0.060735 0.000000 0.750000 C\n0.939265 0.000000 0.250000 C\n0.645385 0.997157 0.619915 Se\n0.645385 0.002843 0.880085 Se\n0.660418 0.832121 0.811667 Se\n0.660418 0.167879 0.688333 Se\n0.339582 0.832121 0.311667 Se\n0.339582 0.167879 0.188333 Se\n0.354615 0.997157 0.119915 Se\n0.354615 0.002843 0.380085 Se\n0.584106 0.315321 0.721415 Cl\n0.584106 0.684679 0.778585 Cl\n0.766969 0.377685 0.115436 Cl\n0.766969 0.622315 0.384564 Cl\n0.608717 0.970570 0.193793 Cl\n0.608717 0.029430 0.306207 Cl\n0.392007 0.128906 0.953340 Cl\n0.392007 0.871094 0.546660 Cl\n0.839833 0.315575 0.471537 Cl\n0.839833 0.684425 0.028463 Cl\n0.762116 0.729312 0.637478 Cl\n0.762116 0.270688 0.862522 Cl\n0.938476 0.540329 0.880040 Cl\n0.938476 0.459671 0.619960 Cl\n0.896586 0.792752 0.547269 Cl\n0.896586 0.207248 0.952731 Cl\n0.103414 0.792752 0.047269 Cl\n0.103414 0.207248 0.452731 Cl\n0.061524 0.540329 0.380040 Cl\n0.061524 0.459671 0.119960 Cl\n0.237884 0.729312 0.137478 Cl\n0.237884 0.270688 0.362522 Cl\n0.160167 0.315575 0.971537 Cl\n0.160167 0.684425 0.528463 Cl\n0.607993 0.128906 0.453340 Cl\n0.607993 0.871094 0.046660 Cl\n0.391283 0.970570 0.693793 Cl\n0.391283 0.029430 0.806207 Cl\n0.233031 0.377685 0.615436 Cl\n0.233031 0.622315 0.884564 Cl\n0.415894 0.315321 0.221415 Cl\n0.415894 0.684679 0.278585 Cl\n0.060719 0.909801 0.742692 O\n0.060719 0.090199 0.757308 O\n0.203957 0.010757 0.108072 O\n0.203957 0.989243 0.391928 O\n0.869364 0.500000 0.250000 O\n0.130636 0.500000 0.750000 O\n0.796043 0.010757 0.608072 O\n0.796043 0.989243 0.891928 O\n0.939281 0.909801 0.242692 O\n0.939281 0.090199 0.257308 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Ti",
"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Se-Ti",
"density": 1.7584159965967536,
"density_atomic": 0.029611238133080097,
"volume": 2026.257724528283,
"volume_molar": 20.337348721911038,
"formula_full": "Ti4 H4 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2H2CSe4Cl16O5",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -273.10901969,
"energy_per_atom": -4.551816994833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.59101969,
"band_gap": 0.0058,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.540000Z",
"spacegroup": 13
},
{
"id": "mp-1234789",
"created_at": "2022-09-04T14:40:05.861178Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n9.649527 -0.756485 6.590532\n3.957055 4.723873 0.493206\n-1.136734 0.021016 8.290624\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.018685 0.466299 0.536174 Rb\n0.473196 0.525116 0.501320 Rb\n0.944091 0.553049 0.193768 Mg\n0.280158 0.969334 0.988211 Cu\n0.281684 0.462351 0.988475 Cu\n0.737414 0.010299 0.992709 Cu\n0.735621 0.518138 0.997593 Cu\n0.188900 0.308520 0.833609 H\n0.312561 0.686784 0.186710 H\n0.540912 0.458862 0.959113 H\n0.715659 0.284923 0.761663 H\n0.696553 0.811331 0.233790 H\n0.414876 0.087921 0.271724 S\n0.064446 0.935989 0.749158 S\n0.908187 0.089128 0.317552 S\n0.605437 0.892306 0.686577 S\n0.014982 0.182424 0.239097 O\n0.013369 0.783473 0.243994 O\n0.313406 0.187021 0.189950 O\n0.322978 0.184779 0.477190 O\n0.172714 0.324341 0.959357 O\n0.357601 0.641023 0.050579 O\n0.157615 0.853147 0.543240 O\n0.518330 0.184486 0.203155 O\n0.164822 0.826285 0.830342 O\n0.504362 0.190782 0.737225 O\n0.515785 0.785660 0.207797 O\n0.801354 0.193237 0.246411 O\n0.502668 0.797903 0.738820 O\n0.827287 0.175324 0.522601 O\n0.662410 0.338208 0.902242 O\n0.791668 0.712564 0.107030 O\n0.721369 0.774389 0.478408 O\n0.691374 0.807325 0.787563 O\n0.960775 0.239108 0.825285 O\n0.959609 0.841506 0.808444 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Rb",
"Mg",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-Rb-S",
"density": 3.4146143130761906,
"density_atomic": 0.08200601337726575,
"volume": 438.992197247576,
"volume_molar": 7.343535567684964,
"formula_full": "Rb2 Mg1 Cu4 H5 S4 O20",
"formula_reduced": "Rb2MgCu4H5(SO5)4",
"formula_anonymous": "AB2C4D4E5F20",
"energy": -212.28057408,
"energy_per_atom": -5.896682613333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.54057408,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3092457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.508000Z",
"spacegroup": 1
},
{
"id": "mp-1200075",
"created_at": "2022-09-04T14:48:08.225809Z",
"structure_string": "H26 Pt2 C6 N6 Cl4 O2\n1.0\n6.423020 0.000000 0.000000\n-1.090139 7.163962 0.000000\n-1.383447 -3.534340 11.462856\nH Pt C N Cl O\n26 2 6 6 4 2\ndirect\n0.438753 0.064857 0.287885 H\n0.561247 0.935143 0.712115 H\n0.605612 0.283226 0.326968 H\n0.394388 0.716774 0.673032 H\n0.682928 0.093007 0.361131 H\n0.317072 0.906993 0.638869 H\n0.838336 0.206862 0.563705 H\n0.161664 0.793138 0.436295 H\n0.818705 0.439800 0.610308 H\n0.181295 0.560200 0.389692 H\n0.729493 0.284127 0.682225 H\n0.270507 0.715873 0.317775 H\n0.336008 0.246866 0.941291 H\n0.663992 0.753134 0.058709 H\n0.330435 0.427871 0.075245 H\n0.669565 0.572129 0.924755 H\n0.310009 0.178300 0.071540 H\n0.689991 0.821700 0.928460 H\n0.745563 0.233608 0.056325 H\n0.254437 0.766392 0.943675 H\n0.970228 0.211434 0.152661 H\n0.029772 0.788566 0.847339 H\n0.944824 0.442288 0.134895 H\n0.055176 0.557712 0.865105 H\n0.050308 0.164677 0.817674 H\n0.949692 0.835323 0.182326 H\n0.441915 0.254601 0.506697 Pt\n0.558085 0.745399 0.493303 Pt\n0.265694 0.276680 0.021551 C\n0.734306 0.723320 0.978449 C\n0.916561 0.285118 0.089333 C\n0.083439 0.714882 0.910667 C\n0.936734 0.187429 0.880301 C\n0.063266 0.812571 0.119699 C\n0.555617 0.161083 0.352104 N\n0.444383 0.838917 0.647896 N\n0.742589 0.299627 0.601070 N\n0.257411 0.700373 0.398930 N\n0.034404 0.246266 0.992327 N\n0.965596 0.753734 0.007673 N\n0.323214 0.369373 0.683257 Cl\n0.676786 0.630627 0.316743 Cl\n0.105060 0.210555 0.397697 Cl\n0.894940 0.789445 0.602303 Cl\n0.739825 0.161159 0.847092 O\n0.260175 0.838841 0.152908 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
"H",
"Pt",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Pt",
"density": 2.349476609359038,
"density_atomic": 0.08721123711482204,
"volume": 527.4549647706126,
"volume_molar": 6.905234874803196,
"formula_full": "H26 Pt2 C6 N6 Cl4 O2",
"formula_reduced": "H13PtC3N3Cl2O",
"formula_anonymous": "ABC2D3E3F13",
"energy": -246.8793308,
"energy_per_atom": -5.366941973913043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.88333080000004,
"band_gap": 2.3108,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2087964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.637000Z",
"spacegroup": 2
},
{
"id": "mp-1228697",
"created_at": "2022-09-04T14:40:07.109412Z",
"structure_string": "Ba4 Ce1 Eu3 Tl2 Cu4 O18\n1.0\n3.882462 0.000382 -0.000019\n1.941573 1.934266 15.693903\n-0.000763 -7.748122 0.001392\nBa Ce Eu Tl Cu O\n4 1 3 2 4 18\ndirect\n0.584936 0.830239 0.707362 Ba\n0.585014 0.830144 0.207718 Ba\n0.415433 0.169180 0.292312 Ba\n0.415197 0.169771 0.792372 Ba\n0.290225 0.419562 0.354809 Ce\n0.708105 0.583568 0.144598 Eu\n0.708182 0.583548 0.647277 Eu\n0.291349 0.417489 0.854417 Eu\n0.947758 0.000088 0.999866 Tl\n0.052988 0.999919 0.500010 Tl\n0.151258 0.698684 0.424773 Cu\n0.148647 0.700579 0.925209 Cu\n0.850612 0.300990 0.575735 Cu\n0.848903 0.301164 0.074592 Cu\n0.657813 0.685870 0.421543 O\n0.654148 0.689122 0.922242 O\n0.155905 0.687795 0.672716 O\n0.155839 0.687879 0.171409 O\n0.344825 0.312920 0.572651 O\n0.342874 0.312946 0.083834 O\n0.842714 0.315089 0.328641 O\n0.844268 0.311905 0.827846 O\n0.499889 0.999905 0.250342 O\n0.499471 0.000216 0.749754 O\n0.077261 0.865152 0.466331 O\n0.057295 0.865599 0.966230 O\n0.942421 0.134781 0.533523 O\n0.922593 0.134771 0.033913 O\n0.752600 0.494495 0.373741 O\n0.749605 0.500951 0.875294 O\n0.250843 0.497848 0.616618 O\n0.251030 0.497833 0.132321 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Ba",
"Ce",
"Eu",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Ce-Cu-Eu-O-Tl",
"density": 7.3730787502667745,
"density_atomic": 0.06778061049078563,
"volume": 472.1114160568119,
"volume_molar": 8.884754380928266,
"formula_full": "Ba4 Ce1 Eu3 Tl2 Cu4 O18",
"formula_reduced": "Ba4CeEu3Tl2(Cu2O9)2",
"formula_anonymous": "AB2C3D4E4F18",
"energy": -227.8073588,
"energy_per_atom": -7.1189799625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.4413588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.5932352,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.274000Z",
"spacegroup": 1
},
{
"id": "mp-766011",
"created_at": "2022-09-04T14:40:03.897931Z",
"structure_string": "Li6 V2 Cr2 P4 H4 O20\n1.0\n-0.605841 -1.977738 4.744938\n5.583171 -0.096375 0.080541\n0.384008 12.396596 4.763052\nLi V Cr P H O\n6 2 2 4 4 20\ndirect\n0.363903 0.991564 0.418668 Li\n0.863712 0.491307 0.918774 Li\n0.090638 0.457567 0.157112 Li\n0.590632 0.957772 0.657115 Li\n0.422094 0.759615 0.074026 Li\n0.922183 0.259870 0.573896 Li\n0.251048 0.253452 0.750867 V\n0.751488 0.753418 0.250656 V\n0.504731 0.507203 0.494762 Cr\n0.004875 0.006985 0.994788 Cr\n0.549732 0.244147 0.108600 P\n0.049827 0.744304 0.608489 P\n0.958442 0.257848 0.375973 P\n0.458436 0.757695 0.876039 P\n0.165077 0.914148 0.171568 H\n0.665122 0.414347 0.671601 H\n0.305917 0.619971 0.334120 H\n0.805735 0.119708 0.834149 H\n0.469432 0.690963 0.366289 O\n0.969376 0.190614 0.866332 O\n0.529470 0.024416 0.180892 O\n0.029506 0.524627 0.680694 O\n0.005910 0.017675 0.329740 O\n0.505972 0.517328 0.829911 O\n0.340506 0.200099 0.023402 O\n0.840547 0.700193 0.523346 O\n0.827887 0.278387 0.062819 O\n0.327983 0.778548 0.562766 O\n0.692791 0.242470 0.430643 O\n0.192553 0.742365 0.930549 O\n0.172050 0.299326 0.463578 O\n0.671747 0.799128 0.963800 O\n0.497387 0.482710 0.159704 O\n0.997461 0.982957 0.659563 O\n0.985388 0.466555 0.298038 O\n0.485381 0.966431 0.798168 O\n0.042560 0.812053 0.128325 O\n0.542543 0.312251 0.628369 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.023037621277486,
"density_atomic": 0.09947658724153903,
"volume": 381.9994337736198,
"volume_molar": 6.053827264276411,
"formula_full": "Li6 V2 Cr2 P4 H4 O20",
"formula_reduced": "Li3VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -274.79256469,
"energy_per_atom": -7.2313832813157894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.65456469,
"band_gap": 1.1033000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.238000Z",
"spacegroup": 1
},
{
"id": "mp-1197884",
"created_at": "2022-09-04T14:40:03.755802Z",
"structure_string": "V1 H17 C4 S4 O20 F12\n1.0\n8.934390 0.000000 0.000000\n0.813989 9.024286 0.000000\n2.143967 2.883888 8.442193\nV H C S O F\n1 17 4 4 20 12\ndirect\n0.000000 0.000000 0.000000 V\n0.172066 0.250229 0.816195 H\n0.827934 0.749771 0.183805 H\n0.993431 0.316548 0.846824 H\n0.006569 0.683452 0.153176 H\n0.821819 0.902109 0.850184 H\n0.178181 0.097891 0.149816 H\n0.764359 0.080293 0.844546 H\n0.235641 0.919707 0.155454 H\n0.142585 0.820345 0.826752 H\n0.857415 0.179655 0.173248 H\n0.277296 0.934091 0.831013 H\n0.722704 0.065909 0.168987 H\n0.500000 0.500000 0.000000 H\n0.415289 0.310923 0.096937 H\n0.584711 0.689077 0.903063 H\n0.560724 0.318545 0.952359 H\n0.439276 0.681455 0.047641 H\n0.422501 0.781858 0.471931 C\n0.577499 0.218142 0.528069 C\n0.932001 0.708568 0.552828 C\n0.067999 0.291432 0.447172 C\n0.505733 0.826425 0.254701 S\n0.494267 0.173575 0.745299 S\n0.909167 0.638731 0.772993 S\n0.090833 0.361269 0.227007 S\n0.061507 0.221485 0.860786 O\n0.938493 0.778515 0.139214 O\n0.845190 0.998124 0.871027 O\n0.154810 0.001876 0.128973 O\n0.166430 0.906217 0.862132 O\n0.833570 0.093783 0.137868 O\n0.637792 0.720767 0.244719 O\n0.362208 0.279233 0.755281 O\n0.540424 0.993425 0.199116 O\n0.459576 0.006575 0.800884 O\n0.379673 0.788675 0.193720 O\n0.620327 0.211325 0.806280 O\n0.055611 0.671647 0.798471 O\n0.944389 0.328353 0.201529 O\n0.870792 0.473636 0.822132 O\n0.129208 0.526364 0.177868 O\n0.779249 0.736685 0.824890 O\n0.220751 0.263315 0.175110 O\n0.518120 0.358877 0.042182 O\n0.481880 0.641123 0.957818 O\n0.293065 0.869603 0.492895 F\n0.706935 0.130397 0.507105 F\n0.387843 0.629333 0.542158 F\n0.612157 0.370667 0.457842 F\n0.524985 0.819082 0.541314 F\n0.475015 0.180918 0.458686 F\n0.062447 0.647786 0.484889 F\n0.937553 0.352214 0.515111 F\n0.940056 0.866501 0.496252 F\n0.059944 0.133499 0.503748 F\n0.810927 0.663724 0.513577 F\n0.189073 0.336276 0.486423 F\n",
"nsites": 58,
"nelements": 6,
"elements": [
"V",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S-V",
"density": 1.9330010729848606,
"density_atomic": 0.08521086230884944,
"volume": 680.6643945202336,
"volume_molar": 7.067339300208655,
"formula_full": "V1 H17 C4 S4 O20 F12",
"formula_reduced": "VH17C4S4(O5F3)4",
"formula_anonymous": "AB4C4D12E17F20",
"energy": -335.85664451,
"energy_per_atom": -5.790631801896552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.87264451,
"band_gap": 2.8513,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9983265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.346000Z",
"spacegroup": 2
},
{
"id": "mp-766565",
"created_at": "2022-09-04T14:40:03.880399Z",
"structure_string": "Li12 V1 Co3 P4 C4 O28\n1.0\n6.515856 0.000000 0.000000\n0.000000 8.447857 0.000000\n0.000000 0.918862 9.956622\nLi V Co P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.902699 0.615044 Li\n0.000000 0.900485 0.115631 Li\n0.229284 0.723697 0.873984 Li\n0.770716 0.723697 0.873984 Li\n0.231235 0.723079 0.374485 Li\n0.768765 0.723079 0.374485 Li\n0.726371 0.277905 0.627804 Li\n0.273629 0.277905 0.627804 Li\n0.727179 0.277106 0.124100 Li\n0.272821 0.277106 0.124100 Li\n0.500000 0.098414 0.884214 Li\n0.500000 0.099707 0.384241 Li\n0.000000 0.328821 0.396058 V\n0.500000 0.668285 0.605168 Co\n0.500000 0.668464 0.106079 Co\n0.000000 0.331752 0.894550 Co\n0.000000 0.588698 0.639279 P\n0.000000 0.587577 0.138916 P\n0.500000 0.413135 0.861378 P\n0.500000 0.412166 0.361016 P\n0.500000 0.963110 0.650740 C\n0.500000 0.963038 0.150449 C\n0.000000 0.037573 0.849218 C\n0.000000 0.034310 0.347798 C\n0.500000 0.927763 0.527435 O\n0.000000 0.891525 0.818421 O\n0.500000 0.927875 0.027349 O\n0.500000 0.845959 0.745397 O\n0.000000 0.888282 0.319796 O\n0.500000 0.845782 0.245172 O\n0.186542 0.692660 0.587282 O\n0.813458 0.692660 0.587282 O\n0.187024 0.691129 0.087480 O\n0.812976 0.691129 0.087480 O\n0.500000 0.579346 0.913572 O\n0.000000 0.566690 0.796146 O\n0.500000 0.578927 0.412922 O\n0.000000 0.569009 0.295627 O\n0.500000 0.434018 0.704190 O\n0.000000 0.421815 0.588098 O\n0.500000 0.434392 0.203855 O\n0.000000 0.421222 0.086048 O\n0.313630 0.308470 0.912508 O\n0.686370 0.308470 0.912508 O\n0.683138 0.306473 0.414315 O\n0.316862 0.306473 0.414315 O\n0.000000 0.154859 0.754322 O\n0.500000 0.109018 0.681601 O\n0.000000 0.149766 0.251791 O\n0.000000 0.072817 0.972211 O\n0.500000 0.109078 0.181325 O\n0.000000 0.072582 0.471028 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"V",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-O-P-V",
"density": 2.8206378576315694,
"density_atomic": 0.09487969772090123,
"volume": 548.0624543404803,
"volume_molar": 6.347133164056625,
"formula_full": "Li12 V1 Co3 P4 C4 O28",
"formula_reduced": "Li12VCo3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -371.5749908300001,
"energy_per_atom": -7.145672900576925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.72499083,
"band_gap": 0.7799000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.386000Z",
"spacegroup": 6
},
{
"id": "mp-684841",
"created_at": "2022-09-04T14:40:08.633358Z",
"structure_string": "K2 Mg6 Al2 Si6 O20 F4\n1.0\n12.408060 0.000000 0.000000\n0.000000 5.947898 0.000000\n0.000000 0.341085 7.084907\nK Mg Al Si O F\n2 6 2 6 20 4\ndirect\n0.499027 0.273233 0.056686 K\n0.999027 0.726767 0.943314 K\n0.539648 0.638347 0.538704 Mg\n0.610688 0.102948 0.612929 Mg\n0.831084 0.958031 0.603478 Mg\n0.039648 0.361653 0.461296 Mg\n0.110688 0.897052 0.387071 Mg\n0.331084 0.041969 0.396522 Mg\n0.766586 0.028411 0.208151 Al\n0.266586 0.971589 0.791849 Al\n0.768502 0.534594 0.234909 Si\n0.665871 0.763467 0.917848 Si\n0.801396 0.465621 0.647761 Si\n0.165871 0.236533 0.082152 Si\n0.301396 0.534379 0.352239 Si\n0.268502 0.465406 0.765091 Si\n0.425595 0.484671 0.402228 O\n0.829198 0.299506 0.196635 O\n0.660630 0.559812 0.088651 O\n0.839588 0.764550 0.197555 O\n0.772907 0.219540 0.730954 O\n0.709385 0.991081 0.428788 O\n0.675028 0.996458 0.023946 O\n0.775566 0.691823 0.785057 O\n0.718909 0.520255 0.456227 O\n0.073493 0.188434 0.237863 O\n0.925595 0.515329 0.597772 O\n0.272907 0.780460 0.269046 O\n0.175028 0.003542 0.976054 O\n0.275566 0.308177 0.214943 O\n0.329198 0.700494 0.803365 O\n0.218909 0.479745 0.543773 O\n0.160630 0.440188 0.911349 O\n0.339588 0.235450 0.802445 O\n0.209385 0.008919 0.571212 O\n0.573493 0.811566 0.762137 O\n0.556013 0.369135 0.704984 F\n0.480885 0.974121 0.445729 F\n0.980885 0.025879 0.554271 F\n0.056013 0.630865 0.295016 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
"K",
"Mg",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Mg-O-Si",
"density": 2.675527121551909,
"density_atomic": 0.07649947247681654,
"volume": 522.8794226276809,
"volume_molar": 7.872133708928558,
"formula_full": "K2 Mg6 Al2 Si6 O20 F4",
"formula_reduced": "KMg3AlSi3(O5F)2",
"formula_anonymous": "ABC2D3E3F10",
"energy": -283.0409058,
"energy_per_atom": -7.076022645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.4529058,
"band_gap": 3.7647,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.410000Z",
"spacegroup": 4
}
]
}