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=-formula_anonymous&page=11",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=9",
"results": [
{
"id": "mp-863078",
"created_at": "2022-09-04T14:42:15.121405Z",
"structure_string": "Na2 Ni2 C2 S2 O14\n1.0\n6.553351 0.000000 0.000000\n0.000000 5.182789 0.000000\n0.000000 0.338484 9.045666\nNa Ni C S O\n2 2 2 2 14\ndirect\n0.524089 0.761234 0.760823 Na\n0.024089 0.238766 0.239177 Na\n0.236702 0.217069 0.648583 Ni\n0.736702 0.782931 0.351417 Ni\n0.255574 0.276487 0.917501 C\n0.755574 0.723513 0.082499 C\n0.745858 0.277014 0.574301 S\n0.245858 0.722986 0.425699 S\n0.756126 0.692459 0.945582 O\n0.253443 0.050928 0.860260 O\n0.255712 0.467127 0.820216 O\n0.925677 0.215695 0.666586 O\n0.562425 0.197082 0.661553 O\n0.254508 0.855594 0.569064 O\n0.732037 0.563067 0.540953 O\n0.232037 0.436933 0.459047 O\n0.754508 0.144406 0.430936 O\n0.062425 0.802918 0.338447 O\n0.425677 0.784305 0.333414 O\n0.755712 0.532873 0.179784 O\n0.753443 0.949072 0.139740 O\n0.256126 0.307541 0.054418 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Ni",
"C",
"S",
"O"
],
"chemical_system": "C-Na-Ni-O-S",
"density": 2.570044493991755,
"density_atomic": 0.07160694984434962,
"volume": 307.23274832709524,
"volume_molar": 8.409994802306464,
"formula_full": "Na2 Ni2 C2 S2 O14",
"formula_reduced": "NaNiCSO7",
"formula_anonymous": "ABCDE7",
"energy": -148.62081202,
"energy_per_atom": -6.755491455454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.92081202,
"band_gap": 0.0733,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9957209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.490000Z",
"spacegroup": 4
},
{
"id": "mp-677151",
"created_at": "2022-09-04T14:42:45.980588Z",
"structure_string": "Yb4 Ti4 Cd4 Sb4 O28\n1.0\n7.301351 0.000000 0.000000\n0.000000 7.301351 0.000000\n0.000000 0.000000 10.336406\nYb Ti Cd Sb O\n4 4 4 4 28\ndirect\n0.000000 0.745486 0.000000 Yb\n0.745486 0.000000 0.750000 Yb\n0.000000 0.254514 0.500000 Yb\n0.254514 0.000000 0.250000 Yb\n0.765475 0.000000 0.250000 Ti\n0.000000 0.765475 0.500000 Ti\n0.000000 0.234525 0.000000 Ti\n0.234525 0.000000 0.750000 Ti\n0.500000 0.249510 0.500000 Cd\n0.500000 0.750490 0.000000 Cd\n0.750490 0.500000 0.750000 Cd\n0.249510 0.500000 0.250000 Cd\n0.246486 0.500000 0.750000 Sb\n0.500000 0.753514 0.500000 Sb\n0.500000 0.246486 0.000000 Sb\n0.753514 0.500000 0.250000 Sb\n0.255872 0.744128 0.125000 O\n0.551328 0.954240 0.371450 O\n0.754957 0.755445 0.571577 O\n0.744128 0.255872 0.625000 O\n0.755445 0.754957 0.178423 O\n0.949581 0.949581 0.375000 O\n0.050419 0.050419 0.875000 O\n0.050419 0.949581 0.625000 O\n0.045760 0.448672 0.878550 O\n0.245043 0.244555 0.071577 O\n0.245043 0.755445 0.428423 O\n0.244555 0.754957 0.821577 O\n0.244555 0.245043 0.678423 O\n0.448672 0.045760 0.871450 O\n0.448672 0.954240 0.628550 O\n0.452129 0.452129 0.875000 O\n0.547871 0.547871 0.375000 O\n0.551328 0.045760 0.128550 O\n0.547871 0.452129 0.125000 O\n0.755445 0.245043 0.321577 O\n0.754957 0.244555 0.928423 O\n0.949581 0.050419 0.125000 O\n0.954240 0.551328 0.378550 O\n0.954240 0.448672 0.121450 O\n0.045760 0.551328 0.621450 O\n0.255872 0.255872 0.375000 O\n0.452129 0.547871 0.625000 O\n0.744128 0.744128 0.875000 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Yb",
"Ti",
"Cd",
"Sb",
"O"
],
"chemical_system": "Cd-O-Sb-Ti-Yb",
"density": 6.83553730677337,
"density_atomic": 0.07985032041760833,
"volume": 551.0309760798062,
"volume_molar": 7.541786593347242,
"formula_full": "Yb4 Ti4 Cd4 Sb4 O28",
"formula_reduced": "YbTiCdSbO7",
"formula_anonymous": "ABCDE7",
"energy": -307.54631409,
"energy_per_atom": -6.98968895659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.31031409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.150000Z",
"spacegroup": 91
},
{
"id": "mp-1215650",
"created_at": "2022-09-04T14:42:55.578925Z",
"structure_string": "Yb2 Ti2 Cd2 Sb2 O14\n1.0\n-3.601473 3.708917 5.172510\n3.601473 -3.708917 5.172510\n3.601473 3.708917 -5.172510\nYb Ti Cd Sb O\n2 2 2 2 14\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.120794 0.870794 0.250000 O\n0.879206 0.129206 0.750000 O\n0.429855 0.179855 0.250000 O\n0.829230 0.579230 0.250000 O\n0.432090 0.580321 0.259228 O\n0.821093 0.172861 0.240772 O\n0.432090 0.172861 0.851769 O\n0.821093 0.580321 0.648231 O\n0.570145 0.820145 0.750000 O\n0.170770 0.420770 0.750000 O\n0.567910 0.419679 0.740772 O\n0.178907 0.827139 0.759228 O\n0.567910 0.827139 0.148231 O\n0.178907 0.419679 0.351769 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Yb",
"Ti",
"Cd",
"Sb",
"O"
],
"chemical_system": "Cd-O-Sb-Ti-Yb",
"density": 6.814438359536301,
"density_atomic": 0.0796038500054456,
"volume": 276.3685424573687,
"volume_molar": 7.565137565065047,
"formula_full": "Yb2 Ti2 Cd2 Sb2 O14",
"formula_reduced": "YbTiCdSbO7",
"formula_anonymous": "ABCDE7",
"energy": -153.79519251,
"energy_per_atom": -6.990690568636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.17719251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0129758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.863000Z",
"spacegroup": 74
},
{
"id": "mp-772183",
"created_at": "2022-09-04T14:40:16.458017Z",
"structure_string": "Na2 V2 C2 S2 O14\n1.0\n0.277660 -0.001071 5.300422\n9.789166 0.003506 0.059795\n0.002414 6.460048 -0.001424\nNa V C S O\n2 2 2 2 14\ndirect\n0.210801 0.155425 0.490716 Na\n0.789237 0.844392 0.990269 Na\n0.228648 0.650734 0.257478 V\n0.771336 0.349322 0.758204 V\n0.693912 0.106655 0.740893 C\n0.305882 0.893465 0.240556 C\n0.740665 0.429956 0.256493 S\n0.259481 0.569994 0.756304 S\n0.362995 0.014192 0.241075 O\n0.636837 0.985875 0.740784 O\n0.923191 0.151642 0.756521 O\n0.076558 0.848554 0.255701 O\n0.520489 0.213544 0.724858 O\n0.479136 0.786546 0.224156 O\n0.791938 0.341876 0.072028 O\n0.208141 0.657890 0.571574 O\n0.820233 0.342970 0.437888 O\n0.180068 0.657004 0.937688 O\n0.113165 0.445840 0.750335 O\n0.887064 0.554101 0.249979 O\n0.466884 0.469056 0.271041 O\n0.533336 0.530968 0.771160 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"V",
"C",
"S",
"O"
],
"chemical_system": "C-Na-O-S-V",
"density": 2.2796036266657085,
"density_atomic": 0.06565531085106714,
"volume": 335.0833270731886,
"volume_molar": 9.172358918017549,
"formula_full": "Na2 V2 C2 S2 O14",
"formula_reduced": "NaVCSO7",
"formula_anonymous": "ABCDE7",
"energy": -161.50966251,
"energy_per_atom": -7.341348295909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.49166251,
"band_gap": 1.7907000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.844000Z",
"spacegroup": 4
},
{
"id": "mp-25421",
"created_at": "2022-09-04T14:48:29.616788Z",
"structure_string": "Li4 V4 P4 C4 O28\n1.0\n0.000090 6.245208 -0.000189\n0.295790 -0.000259 8.740619\n10.798755 0.000148 0.259009\nLi V P C O\n4 4 4 4 28\ndirect\n0.939807 0.182530 0.121469 Li\n0.939735 0.182434 0.621486 Li\n0.439788 0.817467 0.378514 Li\n0.439747 0.817576 0.878513 Li\n0.754492 0.333399 0.895122 V\n0.254552 0.666601 0.604945 V\n0.754056 0.333217 0.395126 V\n0.254246 0.666757 0.104899 V\n0.258565 0.442294 0.360960 P\n0.258908 0.442430 0.860966 P\n0.758673 0.557710 0.139042 P\n0.758936 0.557565 0.639039 P\n0.749433 0.060517 0.367034 C\n0.749370 0.060628 0.867050 C\n0.249451 0.939467 0.132950 C\n0.249365 0.939404 0.632933 C\n0.458721 0.339997 0.394905 O\n0.458888 0.340107 0.895000 O\n0.958815 0.659977 0.105105 O\n0.958911 0.659890 0.604999 O\n0.766687 0.124315 0.476265 O\n0.766786 0.124496 0.976321 O\n0.266718 0.875666 0.023726 O\n0.266813 0.875522 0.523690 O\n0.272754 0.830456 0.224601 O\n0.272872 0.830456 0.724504 O\n0.772722 0.169535 0.275389 O\n0.772862 0.169571 0.775506 O\n0.564314 0.658477 0.100978 O\n0.564700 0.658609 0.600961 O\n0.064235 0.341533 0.399014 O\n0.064657 0.341414 0.899032 O\n0.770824 0.411326 0.066451 O\n0.770574 0.411214 0.566382 O\n0.270845 0.588671 0.433545 O\n0.270605 0.588789 0.933606 O\n0.259604 0.481793 0.220414 O\n0.259761 0.481665 0.720385 O\n0.759573 0.518206 0.279579 O\n0.759751 0.518332 0.779617 O\n0.707764 0.925353 0.352273 O\n0.707585 0.925517 0.852481 O\n0.207763 0.074622 0.147699 O\n0.207573 0.074496 0.647521 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-V",
"density": 2.4004830640903934,
"density_atomic": 0.07470377369170172,
"volume": 588.9930029717847,
"volume_molar": 8.061360842161784,
"formula_full": "Li4 V4 P4 C4 O28",
"formula_reduced": "LiVPCO7",
"formula_anonymous": "ABCDE7",
"energy": -345.57912675,
"energy_per_atom": -7.8540710625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.54312675,
"band_gap": 1.8586,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.953000Z",
"spacegroup": 4
},
{
"id": "mp-773138",
"created_at": "2022-09-04T14:48:24.875262Z",
"structure_string": "Na2 Cr2 As2 C2 O14\n1.0\n6.472455 0.000000 0.000000\n0.000000 5.372645 0.000000\n0.000000 0.440771 9.255123\nNa Cr As C O\n2 2 2 2 14\ndirect\n0.515273 0.769430 0.782729 Na\n0.015273 0.230570 0.217271 Na\n0.237540 0.207671 0.666424 Cr\n0.737540 0.792329 0.333576 Cr\n0.745312 0.283017 0.565443 As\n0.245312 0.716983 0.434557 As\n0.255668 0.273594 0.920484 C\n0.755668 0.726406 0.079516 C\n0.749239 0.678424 0.951616 O\n0.249726 0.051428 0.865425 O\n0.266089 0.450721 0.810675 O\n0.949771 0.207397 0.680121 O\n0.543865 0.191856 0.674984 O\n0.259170 0.877204 0.589935 O\n0.730495 0.597088 0.523404 O\n0.230495 0.402912 0.476596 O\n0.759170 0.122796 0.410065 O\n0.043865 0.808144 0.325016 O\n0.449771 0.792603 0.319879 O\n0.766089 0.549279 0.189325 O\n0.749726 0.948572 0.134575 O\n0.249239 0.321576 0.048384 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Cr",
"As",
"C",
"O"
],
"chemical_system": "As-C-Cr-Na-O",
"density": 2.8265319218349134,
"density_atomic": 0.06835704824110708,
"volume": 321.8395259315793,
"volume_molar": 8.809831487689275,
"formula_full": "Na2 Cr2 As2 C2 O14",
"formula_reduced": "NaCrAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -160.0078921,
"energy_per_atom": -7.273086004545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.3918921,
"band_gap": 0.6733,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:24.376000Z",
"spacegroup": 4
},
{
"id": "mp-768599",
"created_at": "2022-09-04T14:43:33.537370Z",
"structure_string": "Li2 Cu2 C2 S2 O14\n1.0\n6.207335 0.000000 0.000000\n0.000000 5.162770 0.000000\n0.000000 0.530002 8.901014\nLi Cu C S O\n2 2 2 2 14\ndirect\n0.501623 0.767751 0.787956 Li\n0.001623 0.232249 0.212044 Li\n0.245870 0.226318 0.650139 Cu\n0.745870 0.773682 0.349861 Cu\n0.256435 0.273725 0.928633 C\n0.756435 0.726275 0.071367 C\n0.748652 0.278464 0.574048 S\n0.248652 0.721536 0.425952 S\n0.728684 0.702203 0.933693 O\n0.262123 0.050295 0.867994 O\n0.275997 0.473271 0.831637 O\n0.934078 0.208282 0.673935 O\n0.559938 0.171930 0.662821 O\n0.262432 0.835869 0.573417 O\n0.726319 0.566996 0.551739 O\n0.226319 0.433004 0.448261 O\n0.762432 0.164131 0.426583 O\n0.059938 0.828070 0.337179 O\n0.434078 0.791718 0.326065 O\n0.775997 0.526729 0.168363 O\n0.762123 0.949705 0.132006 O\n0.228684 0.297797 0.066307 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Cu",
"C",
"S",
"O"
],
"chemical_system": "C-Cu-Li-O-S",
"density": 2.6377401361956387,
"density_atomic": 0.07712501024396475,
"volume": 285.2511776712738,
"volume_molar": 7.80828519950991,
"formula_full": "Li2 Cu2 C2 S2 O14",
"formula_reduced": "LiCuCSO7",
"formula_anonymous": "ABCDE7",
"energy": -144.71222511,
"energy_per_atom": -6.5778284140909085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.09422511,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9795591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.167000Z",
"spacegroup": 4
},
{
"id": "mp-768699",
"created_at": "2022-09-04T14:46:20.741880Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.236869 0.000000 0.000000\n-0.141162 8.344746 0.000000\n-0.050889 -0.755605 10.197072\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.967242 0.258771 0.876095 Li\n0.528817 0.260009 0.375744 Li\n0.471630 0.742190 0.622592 Li\n0.471870 0.739635 0.122932 Li\n0.249972 0.329382 0.603269 Mn\n0.251786 0.329603 0.103368 Mn\n0.753067 0.670242 0.896902 Mn\n0.755733 0.670953 0.397333 Mn\n0.749857 0.426300 0.637993 P\n0.746073 0.425985 0.138330 P\n0.247606 0.574595 0.861885 P\n0.257259 0.574104 0.362335 P\n0.250310 0.049229 0.645125 C\n0.255276 0.049500 0.144874 C\n0.745974 0.949955 0.854710 C\n0.741690 0.950228 0.355121 C\n0.253062 0.104013 0.527485 O\n0.758658 0.091733 0.830143 O\n0.234956 0.104228 0.027937 O\n0.230822 0.171164 0.735768 O\n0.726834 0.091848 0.331126 O\n0.260289 0.171712 0.236330 O\n0.945872 0.327423 0.595311 O\n0.559064 0.312000 0.594457 O\n0.941736 0.324793 0.095549 O\n0.555335 0.313023 0.095709 O\n0.226265 0.414945 0.928319 O\n0.755162 0.465276 0.789397 O\n0.271759 0.414398 0.428740 O\n0.736044 0.465762 0.289576 O\n0.274393 0.534728 0.711554 O\n0.733867 0.585766 0.571519 O\n0.276005 0.535159 0.211273 O\n0.740156 0.585673 0.071649 O\n0.056786 0.685142 0.892858 O\n0.442346 0.677259 0.916079 O\n0.445209 0.689376 0.410644 O\n0.058816 0.671703 0.399536 O\n0.726845 0.827210 0.764102 O\n0.267154 0.907958 0.669450 O\n0.740475 0.827564 0.263998 O\n0.754696 0.895560 0.972342 O\n0.270759 0.907604 0.168067 O\n0.760101 0.896295 0.472477 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7141379928968394,
"density_atomic": 0.08290819238406408,
"volume": 530.7075059141841,
"volume_molar": 7.263625688644885,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.37139571,
"energy_per_atom": -7.6675317206818185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.46339571,
"band_gap": 0.7433000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.999877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.694000Z",
"spacegroup": 1
},
{
"id": "mp-773196",
"created_at": "2022-09-04T14:41:45.333323Z",
"structure_string": "Li2 Co2 C2 S2 O14\n1.0\n6.465343 0.000000 0.000000\n0.000000 5.132565 0.000000\n0.000000 0.544927 8.805147\nLi Co C S O\n2 2 2 2 14\ndirect\n0.488072 0.779231 0.799870 Li\n0.988072 0.220769 0.200130 Li\n0.233641 0.216290 0.655030 Co\n0.733641 0.783710 0.344970 Co\n0.259103 0.272169 0.929722 C\n0.759103 0.727831 0.070278 C\n0.748018 0.270570 0.574707 S\n0.248018 0.729430 0.425293 S\n0.721825 0.696059 0.933950 O\n0.267032 0.044517 0.870760 O\n0.284746 0.464745 0.825404 O\n0.933191 0.210880 0.671055 O\n0.567737 0.169510 0.663360 O\n0.265157 0.850746 0.573488 O\n0.733627 0.560150 0.544561 O\n0.233627 0.439850 0.455439 O\n0.765157 0.149254 0.426512 O\n0.067737 0.830490 0.336640 O\n0.433191 0.789120 0.328945 O\n0.784746 0.535255 0.174596 O\n0.767032 0.955483 0.129240 O\n0.221825 0.303941 0.066050 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Co",
"C",
"S",
"O"
],
"chemical_system": "C-Co-Li-O-S",
"density": 2.5226858996958477,
"density_atomic": 0.07529394316539559,
"volume": 292.18817709776954,
"volume_molar": 7.998174231320801,
"formula_full": "Li2 Co2 C2 S2 O14",
"formula_reduced": "LiCoCSO7",
"formula_anonymous": "ABCDE7",
"energy": -153.17238577,
"energy_per_atom": -6.962381171363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.27838577,
"band_gap": 0.4382,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.215000Z",
"spacegroup": 4
},
{
"id": "mp-768656",
"created_at": "2022-09-04T14:41:45.291293Z",
"structure_string": "Na2 Sb2 C2 S2 O14\n1.0\n6.805912 0.000000 0.000000\n0.000000 5.844262 0.000000\n0.000000 0.706483 8.999766\nNa Sb C S O\n2 2 2 2 14\ndirect\n0.499500 0.243513 0.783773 Na\n0.999500 0.756487 0.216227 Na\n0.757287 0.794315 0.636810 Sb\n0.257287 0.205685 0.363190 Sb\n0.737796 0.723280 0.919121 C\n0.237796 0.276720 0.080879 C\n0.257202 0.726891 0.598287 S\n0.757202 0.273109 0.401713 S\n0.253123 0.305041 0.945641 O\n0.746204 0.932656 0.840627 O\n0.716244 0.556269 0.825963 O\n0.081026 0.782139 0.689436 O\n0.420414 0.875390 0.651103 O\n0.719678 0.203924 0.563793 O\n0.309376 0.483628 0.615942 O\n0.809376 0.516372 0.384058 O\n0.219678 0.796076 0.436207 O\n0.920414 0.124610 0.348897 O\n0.581026 0.217861 0.310564 O\n0.216244 0.443731 0.174037 O\n0.246204 0.067344 0.159373 O\n0.753122 0.694959 0.054359 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Sb",
"C",
"S",
"O"
],
"chemical_system": "C-Na-O-S-Sb",
"density": 2.790875146783725,
"density_atomic": 0.06145758019673078,
"volume": 357.97048841780276,
"volume_molar": 9.798857587172536,
"formula_full": "Na2 Sb2 C2 S2 O14",
"formula_reduced": "NaSbCSO7",
"formula_anonymous": "ABCDE7",
"energy": -148.50223368,
"energy_per_atom": -6.750101530909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.88423368,
"band_gap": 3.8056,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.970000Z",
"spacegroup": 4
},
{
"id": "mp-774606",
"created_at": "2022-09-04T14:41:53.467442Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.255156 0.000000 0.000000\n0.000000 9.080285 0.000000\n0.000000 0.341330 10.439759\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.030453 0.240449 0.374291 Na\n0.469547 0.240449 0.874291 Na\n0.969547 0.759551 0.625709 Na\n0.530453 0.759551 0.125709 Na\n0.749878 0.342185 0.641389 Mn\n0.750122 0.342185 0.141389 Mn\n0.250122 0.657815 0.358611 Mn\n0.249878 0.657815 0.858611 Mn\n0.248800 0.432990 0.608627 P\n0.251200 0.432990 0.108627 P\n0.751200 0.567010 0.391373 P\n0.748800 0.567010 0.891373 P\n0.740248 0.077342 0.614795 C\n0.759752 0.077342 0.114795 C\n0.259752 0.922658 0.385205 C\n0.240248 0.922658 0.885205 C\n0.262443 0.056133 0.400126 O\n0.237557 0.056133 0.900126 O\n0.738836 0.142000 0.726193 O\n0.761164 0.142000 0.226193 O\n0.747002 0.178440 0.519954 O\n0.752998 0.178440 0.019954 O\n0.056341 0.328349 0.634323 O\n0.440918 0.333501 0.646917 O\n0.059082 0.333501 0.146917 O\n0.443659 0.328349 0.134323 O\n0.250794 0.475699 0.463117 O\n0.759732 0.425917 0.314364 O\n0.249206 0.475699 0.963117 O\n0.740268 0.425917 0.814364 O\n0.240268 0.574083 0.685636 O\n0.749206 0.524301 0.536883 O\n0.259732 0.574083 0.185636 O\n0.750794 0.524301 0.036883 O\n0.559082 0.666499 0.353083 O\n0.943659 0.671651 0.365677 O\n0.556341 0.671651 0.865677 O\n0.940918 0.666499 0.853083 O\n0.252998 0.821560 0.480046 O\n0.247002 0.821560 0.980046 O\n0.261164 0.858000 0.273807 O\n0.238836 0.858000 0.773807 O\n0.737557 0.943867 0.599874 O\n0.762443 0.943867 0.099874 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6089486958564407,
"density_atomic": 0.07420353210709625,
"volume": 592.9636871799554,
"volume_molar": 8.115706340377951,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.68928307,
"energy_per_atom": -7.606574615227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.78128307,
"band_gap": 0.4925,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.00054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.371000Z",
"spacegroup": 14
},
{
"id": "mp-775916",
"created_at": "2022-09-04T14:40:12.601961Z",
"structure_string": "Li2 Sn2 P2 C2 O14\n1.0\n6.581086 0.000000 0.000000\n0.000000 5.096191 0.000000\n0.000000 0.712868 8.483545\nLi Sn P C O\n2 2 2 2 14\ndirect\n0.250000 0.757359 0.092626 Li\n0.750000 0.242641 0.907374 Li\n0.750000 0.801745 0.323234 Sn\n0.250000 0.198255 0.676766 Sn\n0.250000 0.719695 0.419498 P\n0.750000 0.280305 0.580502 P\n0.750000 0.698617 0.034976 C\n0.250000 0.301383 0.965024 C\n0.750000 0.948187 0.076919 O\n0.250000 0.363343 0.103341 O\n0.750000 0.521317 0.158542 O\n0.067191 0.796010 0.309867 O\n0.432809 0.796010 0.309867 O\n0.750000 0.145076 0.425179 O\n0.250000 0.419181 0.466160 O\n0.750000 0.580819 0.533840 O\n0.250000 0.854924 0.574821 O\n0.567191 0.203990 0.690133 O\n0.932809 0.203990 0.690133 O\n0.250000 0.478683 0.841458 O\n0.750000 0.636657 0.896659 O\n0.250000 0.051813 0.923081 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Sn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Sn",
"density": 3.2756275259034244,
"density_atomic": 0.07732181687459948,
"volume": 284.52513002481044,
"volume_molar": 7.788410830757777,
"formula_full": "Li2 Sn2 P2 C2 O14",
"formula_reduced": "LiSnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -160.09860458,
"energy_per_atom": -7.277209299090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.48060458,
"band_gap": 3.2058,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.04e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.029000Z",
"spacegroup": 11
}
]
}