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=volume&page=11468",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=11466",
"results": [
{
"id": "mp-1214758",
"created_at": "2022-09-04T14:48:18.341029Z",
"structure_string": "Ba8 Zn22 Ge24\n1.0\n10.886641 0.000000 0.000000\n0.000000 10.886641 0.000000\n0.000000 0.000000 10.886641\nBa Zn Ge\n8 22 24\ndirect\n0.250000 0.000000 0.500000 Ba\n0.750000 0.000000 0.500000 Ba\n0.500000 0.250000 0.000000 Ba\n0.500000 0.750000 0.000000 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.250000 0.500000 0.000000 Zn\n0.750000 0.500000 0.000000 Zn\n0.000000 0.250000 0.500000 Zn\n0.000000 0.750000 0.500000 Zn\n0.500000 0.000000 0.250000 Zn\n0.500000 0.000000 0.750000 Zn\n0.181843 0.181843 0.181843 Zn\n0.818157 0.818157 0.818157 Zn\n0.818157 0.818157 0.181843 Zn\n0.818157 0.181843 0.818157 Zn\n0.681843 0.681843 0.318157 Zn\n0.181843 0.181843 0.818157 Zn\n0.181843 0.818157 0.181843 Zn\n0.318157 0.318157 0.681843 Zn\n0.181843 0.818157 0.818157 Zn\n0.318157 0.318157 0.318157 Zn\n0.818157 0.181843 0.181843 Zn\n0.681843 0.681843 0.681843 Zn\n0.681843 0.318157 0.681843 Zn\n0.318157 0.681843 0.318157 Zn\n0.318157 0.681843 0.681843 Zn\n0.681843 0.318157 0.318157 Zn\n0.000000 0.113644 0.313617 Ge\n0.000000 0.886356 0.686383 Ge\n0.000000 0.886356 0.313617 Ge\n0.000000 0.113644 0.686383 Ge\n0.313617 0.000000 0.113644 Ge\n0.613644 0.500000 0.186383 Ge\n0.686383 0.000000 0.886356 Ge\n0.386356 0.500000 0.813617 Ge\n0.313617 0.000000 0.886356 Ge\n0.386356 0.500000 0.186383 Ge\n0.686383 0.000000 0.113644 Ge\n0.613644 0.500000 0.813617 Ge\n0.113644 0.313617 0.000000 Ge\n0.500000 0.813617 0.386356 Ge\n0.886356 0.686383 0.000000 Ge\n0.500000 0.186383 0.613644 Ge\n0.113644 0.686383 0.000000 Ge\n0.500000 0.186383 0.386356 Ge\n0.886356 0.313617 0.000000 Ge\n0.500000 0.813617 0.613644 Ge\n0.186383 0.613644 0.500000 Ge\n0.813617 0.386356 0.500000 Ge\n0.186383 0.386356 0.500000 Ge\n0.813617 0.613644 0.500000 Ge\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Ge"
],
"chemical_system": "Ba-Ge-Zn",
"density": 5.509472026460938,
"density_atomic": 0.041851598904295836,
"volume": 1290.2732849821227,
"volume_molar": 14.389272853759143,
"formula_full": "Ba8 Zn22 Ge24",
"formula_reduced": "Ba4Zn11Ge12",
"formula_anonymous": "A4B11C12",
"energy": -159.02669905,
"energy_per_atom": -2.944938871296296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.02669905,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:10.581000Z",
"spacegroup": 223
},
{
"id": "mp-1195987",
"created_at": "2022-09-04T14:39:08.272447Z",
"structure_string": "Te8 N10 F42\n1.0\n14.445534 0.000000 0.000000\n0.000000 14.445534 0.000000\n0.000000 0.000000 6.184019\nTe N F\n8 10 42\ndirect\n0.492124 0.201996 0.454712 Te\n0.992124 0.298004 0.045288 Te\n0.507876 0.798004 0.454712 Te\n0.007876 0.701996 0.045288 Te\n0.798004 0.492124 0.545288 Te\n0.701996 0.992124 0.954712 Te\n0.201996 0.507876 0.545288 Te\n0.298004 0.007876 0.954712 Te\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.321524 0.339238 0.001103 N\n0.821524 0.160762 0.498897 N\n0.678476 0.660762 0.001103 N\n0.178476 0.839238 0.498897 N\n0.660762 0.321524 0.998897 N\n0.839238 0.821524 0.501103 N\n0.339238 0.678476 0.998897 N\n0.160762 0.178476 0.501103 N\n0.495013 0.300701 0.264146 F\n0.995013 0.199299 0.235854 F\n0.504987 0.699299 0.264146 F\n0.004987 0.800701 0.235854 F\n0.699299 0.495013 0.735854 F\n0.800701 0.995013 0.764146 F\n0.300701 0.504987 0.735854 F\n0.199299 0.004987 0.764146 F\n0.362383 0.184233 0.391943 F\n0.862383 0.315767 0.108057 F\n0.637617 0.815767 0.391943 F\n0.137617 0.684233 0.108057 F\n0.815767 0.362383 0.608057 F\n0.684233 0.862383 0.891943 F\n0.184233 0.637617 0.608057 F\n0.315767 0.137617 0.891943 F\n0.622985 0.214134 0.503519 F\n0.122985 0.285866 0.996481 F\n0.377015 0.785866 0.503519 F\n0.877015 0.714134 0.996481 F\n0.785866 0.622985 0.496481 F\n0.714134 0.122985 0.003519 F\n0.214134 0.377015 0.496481 F\n0.285866 0.877015 0.003519 F\n0.465960 0.285174 0.688422 F\n0.965960 0.214826 0.811578 F\n0.534040 0.714826 0.688422 F\n0.034040 0.785174 0.811578 F\n0.714826 0.465960 0.311578 F\n0.785174 0.965960 0.188422 F\n0.285174 0.534040 0.311578 F\n0.214826 0.034040 0.188422 F\n0.517992 0.115906 0.218791 F\n0.017992 0.384094 0.281209 F\n0.482008 0.884094 0.218791 F\n0.982008 0.615906 0.281209 F\n0.884094 0.517992 0.781209 F\n0.615906 0.017992 0.718791 F\n0.115906 0.482008 0.781209 F\n0.384094 0.982008 0.718791 F\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Te",
"N",
"F"
],
"chemical_system": "F-N-Te",
"density": 2.5205839203165463,
"density_atomic": 0.04649574743456611,
"volume": 1290.4405953348432,
"volume_molar": 12.952024845874377,
"formula_full": "Te8 N10 F42",
"formula_reduced": "Te4N5F21",
"formula_anonymous": "A4B5C21",
"energy": -241.10892974,
"energy_per_atom": -4.018482162333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.70492974,
"band_gap": 0.4897999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.1476339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.819000Z",
"spacegroup": 114
},
{
"id": "mp-695843",
"created_at": "2022-09-04T14:41:12.801443Z",
"structure_string": "Sb4 H28 Br24 O12\n1.0\n13.749918 0.000000 0.000000\n0.000000 7.225229 0.000000\n0.000000 1.087250 12.990298\nSb H Br O\n4 28 24 12\ndirect\n0.632078 0.694403 0.693014 Sb\n0.132078 0.305597 0.806986 Sb\n0.367922 0.305597 0.306986 Sb\n0.867922 0.694403 0.193014 Sb\n0.423511 0.257467 0.857962 H\n0.923511 0.742533 0.642038 H\n0.576489 0.742533 0.142038 H\n0.076489 0.257467 0.357962 H\n0.473181 0.093912 0.806159 H\n0.973181 0.906088 0.693841 H\n0.526819 0.906088 0.193841 H\n0.026819 0.093912 0.306159 H\n0.564121 0.156237 0.947578 H\n0.064121 0.843763 0.552422 H\n0.435879 0.843763 0.052422 H\n0.935879 0.156237 0.447578 H\n0.601382 0.030294 0.052474 H\n0.101382 0.969706 0.447526 H\n0.398618 0.969706 0.947526 H\n0.898618 0.030294 0.552474 H\n0.687523 0.202630 0.992068 H\n0.187523 0.797370 0.507932 H\n0.312477 0.797370 0.007932 H\n0.812477 0.202630 0.492068 H\n0.823195 0.277331 0.031828 H\n0.323195 0.722669 0.468172 H\n0.176805 0.722669 0.968172 H\n0.676805 0.277331 0.531828 H\n0.777368 0.401842 0.938387 H\n0.277368 0.598158 0.561613 H\n0.222632 0.598158 0.061613 H\n0.722632 0.401842 0.438387 H\n0.687377 0.776740 0.504236 Br\n0.187377 0.223260 0.995764 Br\n0.312623 0.223260 0.495764 Br\n0.812623 0.776740 0.004236 Br\n0.542783 0.398801 0.638059 Br\n0.042783 0.601199 0.861941 Br\n0.457217 0.601199 0.361941 Br\n0.957217 0.398801 0.138059 Br\n0.473648 0.888306 0.658707 Br\n0.973648 0.111694 0.841293 Br\n0.526352 0.111694 0.341293 Br\n0.026352 0.888306 0.158707 Br\n0.576175 0.605386 0.882667 Br\n0.076175 0.394614 0.617333 Br\n0.423825 0.394614 0.117333 Br\n0.923825 0.605386 0.382667 Br\n0.720598 0.987322 0.749895 Br\n0.220598 0.012678 0.750105 Br\n0.279402 0.012678 0.250105 Br\n0.779402 0.987322 0.249895 Br\n0.792666 0.500702 0.725880 Br\n0.292666 0.499298 0.774120 Br\n0.207334 0.499298 0.274120 Br\n0.707334 0.500702 0.225880 Br\n0.459338 0.140773 0.873795 O\n0.959338 0.859227 0.626205 O\n0.540662 0.859227 0.126205 O\n0.040662 0.140773 0.373795 O\n0.613279 0.145111 0.004678 O\n0.113279 0.854889 0.495322 O\n0.386721 0.854889 0.995322 O\n0.886721 0.145111 0.504678 O\n0.775417 0.277114 0.974613 O\n0.275417 0.722886 0.525387 O\n0.224583 0.722886 0.025387 O\n0.724583 0.277114 0.474613 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Sb",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-O-Sb",
"density": 3.377532056059418,
"density_atomic": 0.052691198149324554,
"volume": 1290.5381237923452,
"volume_molar": 11.429120937682072,
"formula_full": "Sb4 H28 Br24 O12",
"formula_reduced": "SbH7(Br2O)3",
"formula_anonymous": "AB3C6D7",
"energy": -281.97386901,
"energy_per_atom": -4.146674544264705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.91386901,
"band_gap": 0.8734,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009159,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.740000Z",
"spacegroup": 14
},
{
"id": "mp-32838",
"created_at": "2022-09-04T14:41:19.795383Z",
"structure_string": "Ce16 Te24\n1.0\n-4.747797 4.747797 14.312892\n4.747797 -4.747797 14.312892\n4.747797 4.747797 -14.312892\nCe Te\n16 24\ndirect\n0.839386 0.955027 0.375376 Ce\n0.167298 0.167298 0.000000 Ce\n0.875000 0.504341 0.129341 Ce\n0.582702 0.082702 0.500000 Ce\n0.170350 0.294973 0.384359 Ce\n0.910614 0.785990 0.615641 Ce\n0.375000 0.745659 0.870659 Ce\n0.214010 0.829650 0.124624 Ce\n0.917298 0.417298 0.500000 Ce\n0.495659 0.625000 0.370659 Ce\n0.254341 0.125000 0.629341 Ce\n0.705027 0.089386 0.875376 Ce\n0.832702 0.832702 0.000000 Ce\n0.535990 0.160614 0.115641 Ce\n0.044973 0.420350 0.884359 Ce\n0.579650 0.464010 0.624624 Ce\n0.509775 0.107171 0.251607 Te\n0.072485 0.825358 0.602001 Te\n0.855564 0.258168 0.748393 Te\n0.894436 0.142829 0.902604 Te\n0.240225 0.991832 0.097396 Te\n0.223356 0.470484 0.397999 Te\n0.841384 0.436643 0.246514 Te\n0.526644 0.424642 0.747128 Te\n0.405130 0.158616 0.595260 Te\n0.190130 0.594870 0.753486 Te\n0.677515 0.779516 0.252872 Te\n0.220484 0.473356 0.897999 Te\n0.575358 0.322485 0.102001 Te\n0.563357 0.809870 0.404740 Te\n0.174642 0.776644 0.247128 Te\n0.857171 0.759775 0.751607 Te\n0.741832 0.490225 0.597396 Te\n0.529516 0.927515 0.752872 Te\n0.008168 0.105564 0.248393 Te\n0.559870 0.813357 0.904740 Te\n0.908616 0.655130 0.095260 Te\n0.892829 0.144436 0.402604 Te\n0.186643 0.091384 0.746514 Te\n0.344870 0.440130 0.253486 Te\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ce",
"Te"
],
"chemical_system": "Ce-Te",
"density": 6.824988199405776,
"density_atomic": 0.03099476317610928,
"volume": 1290.5405914129371,
"volume_molar": 19.429542744955885,
"formula_full": "Ce16 Te24",
"formula_reduced": "Ce2Te3",
"formula_anonymous": "A2B3",
"energy": -235.79909717,
"energy_per_atom": -5.89497742925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.67109717,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.199000Z",
"spacegroup": 122
},
{
"id": "mp-1247816",
"created_at": "2022-09-04T14:44:09.566419Z",
"structure_string": "Al16 Si2 O28\n1.0\n12.246400 0.000000 0.000000\n0.000000 5.665191 0.000000\n0.000000 0.000000 18.603265\nAl Si O\n16 2 28\ndirect\n0.000000 0.113269 0.472334 Al\n0.000000 0.855632 0.862142 Al\n0.500000 0.248733 0.374713 Al\n0.500000 0.319513 0.052233 Al\n0.500000 0.179361 0.198772 Al\n0.500000 0.181910 0.698910 Al\n0.500000 0.318256 0.550055 Al\n0.500000 0.748733 0.125287 Al\n0.500000 0.679361 0.301228 Al\n0.500000 0.818256 0.949945 Al\n0.500000 0.819513 0.447767 Al\n0.500000 0.681910 0.801090 Al\n0.000000 0.110655 0.121148 Al\n0.000000 0.610655 0.378852 Al\n0.000000 0.355632 0.637858 Al\n0.000000 0.613269 0.027666 Al\n0.500000 0.750615 0.624505 Si\n0.500000 0.250615 0.875495 Si\n0.000000 0.333908 0.059631 O\n0.000000 0.829716 0.090775 O\n0.000000 0.833908 0.440369 O\n0.000000 0.800304 0.771122 O\n0.000000 0.680174 0.938324 O\n0.500000 0.453073 0.643113 O\n0.500000 0.644599 0.031127 O\n0.500000 0.552424 0.394680 O\n0.500000 0.848517 0.716974 O\n0.500000 0.351227 0.281096 O\n0.500000 0.048824 0.607390 O\n0.500000 0.052424 0.105320 O\n0.500000 0.144599 0.468873 O\n0.500000 0.154943 0.966615 O\n0.500000 0.444820 0.144500 O\n0.500000 0.944820 0.355500 O\n0.500000 0.851227 0.218904 O\n0.500000 0.654943 0.533385 O\n0.500000 0.953073 0.856887 O\n0.500000 0.348517 0.783026 O\n0.500000 0.548824 0.892610 O\n0.000000 0.145107 0.213384 O\n0.000000 0.134419 0.899979 O\n0.000000 0.180174 0.561676 O\n0.000000 0.329716 0.409225 O\n0.000000 0.300304 0.728878 O\n0.000000 0.645107 0.286616 O\n0.000000 0.634419 0.600021 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 1.2040576031173083,
"density_atomic": 0.03564065378474414,
"volume": 1290.6609479675187,
"volume_molar": 16.896830221946594,
"formula_full": "Al16 Si2 O28",
"formula_reduced": "Al8SiO14",
"formula_anonymous": "AB8C14",
"energy": -313.39443887,
"energy_per_atom": -6.812922584130434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.15843887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6732693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.808000Z",
"spacegroup": 26
},
{
"id": "mp-1196454",
"created_at": "2022-09-04T14:44:23.162881Z",
"structure_string": "Cu8 H52 C8 S8 N4 O44\n1.0\n17.524058 0.000000 0.000000\n0.000000 7.006015 0.000000\n0.000000 6.940112 10.514288\nCu H C S N O\n8 52 8 8 4 44\ndirect\n0.462516 0.001753 0.244973 Cu\n0.037484 0.001753 0.744973 Cu\n0.537484 0.998247 0.755027 Cu\n0.962516 0.998247 0.255027 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.573678 0.867473 0.388562 H\n0.926322 0.867473 0.888562 H\n0.426322 0.132527 0.611438 H\n0.073678 0.132527 0.111438 H\n0.423462 0.222004 0.007467 H\n0.076538 0.222004 0.507467 H\n0.576538 0.777996 0.992533 H\n0.923462 0.777996 0.492533 H\n0.403455 0.953627 0.086417 H\n0.096545 0.953627 0.586417 H\n0.596545 0.046373 0.913583 H\n0.903455 0.046373 0.413583 H\n0.560571 0.305071 0.151236 H\n0.939429 0.305071 0.651236 H\n0.439429 0.694929 0.848764 H\n0.060571 0.694929 0.348764 H\n0.565825 0.202833 0.065155 H\n0.934175 0.202833 0.565155 H\n0.434175 0.797167 0.934845 H\n0.065825 0.797167 0.434845 H\n0.178796 0.266854 0.775404 H\n0.321204 0.266854 0.275404 H\n0.821204 0.733146 0.224596 H\n0.678796 0.733146 0.724596 H\n0.232936 0.489072 0.668931 H\n0.267064 0.489072 0.168931 H\n0.767064 0.510928 0.331069 H\n0.732936 0.510928 0.831069 H\n0.288641 0.137529 0.717576 H\n0.211359 0.137529 0.217576 H\n0.711359 0.862471 0.282424 H\n0.788641 0.862471 0.782424 H\n0.348662 0.289209 0.762720 H\n0.151338 0.289209 0.262720 H\n0.651338 0.710791 0.237280 H\n0.848662 0.710791 0.737280 H\n0.294075 0.044800 0.880546 H\n0.205925 0.044800 0.380546 H\n0.705925 0.955200 0.119454 H\n0.794075 0.955200 0.619454 H\n0.185255 0.544202 0.829200 H\n0.314745 0.544202 0.329200 H\n0.814745 0.455798 0.170800 H\n0.685255 0.455798 0.670800 H\n0.233228 0.285997 0.946863 H\n0.266772 0.285997 0.446863 H\n0.766772 0.714003 0.053137 H\n0.733228 0.714003 0.553137 H\n0.287561 0.528032 0.829448 H\n0.212439 0.528032 0.329448 H\n0.712439 0.471968 0.170552 H\n0.787561 0.471968 0.670552 H\n0.295396 0.193856 0.782594 C\n0.204604 0.193856 0.282594 C\n0.704604 0.806144 0.217406 C\n0.795396 0.806144 0.717406 C\n0.234245 0.433124 0.848070 C\n0.265755 0.433124 0.348070 C\n0.765755 0.566876 0.151930 C\n0.734245 0.566876 0.651930 C\n0.356170 0.761539 0.482912 S\n0.143830 0.761539 0.982912 S\n0.643830 0.238461 0.517088 S\n0.856170 0.238461 0.017088 S\n0.472829 0.557642 0.193558 S\n0.027171 0.557642 0.693558 S\n0.527171 0.442358 0.806442 S\n0.972829 0.442358 0.306442 S\n0.230650 0.348323 0.762721 N\n0.269350 0.348323 0.262721 N\n0.769350 0.651677 0.237279 N\n0.730650 0.651677 0.737279 N\n0.519632 0.844566 0.412738 O\n0.980368 0.844566 0.912738 O\n0.480368 0.155434 0.587262 O\n0.019632 0.155434 0.087262 O\n0.441992 0.320769 0.270334 O\n0.058008 0.320769 0.770334 O\n0.558008 0.679231 0.729666 O\n0.941992 0.679231 0.229666 O\n0.547734 0.555335 0.135522 O\n0.952266 0.555335 0.635522 O\n0.452266 0.444665 0.864478 O\n0.047734 0.444665 0.364478 O\n0.417992 0.712292 0.088120 O\n0.082008 0.712292 0.588120 O\n0.582008 0.287708 0.911880 O\n0.917992 0.287708 0.411880 O\n0.483502 0.647456 0.275195 O\n0.016498 0.647456 0.775195 O\n0.516498 0.352544 0.724805 O\n0.983502 0.352544 0.224805 O\n0.361383 0.912169 0.340566 O\n0.138617 0.912169 0.840566 O\n0.638617 0.087831 0.659434 O\n0.861383 0.087831 0.159434 O\n0.395743 0.875589 0.540680 O\n0.104257 0.875589 0.040680 O\n0.604257 0.124411 0.459320 O\n0.895743 0.124411 0.959320 O\n0.393266 0.535164 0.528077 O\n0.106734 0.535164 0.028077 O\n0.606734 0.464836 0.471923 O\n0.893266 0.464836 0.971923 O\n0.276396 0.722674 0.522868 O\n0.223604 0.722674 0.022868 O\n0.723604 0.277326 0.477132 O\n0.776396 0.277326 0.977132 O\n0.401947 0.093284 0.090391 O\n0.098053 0.093284 0.590391 O\n0.598053 0.906716 0.909609 O\n0.901947 0.906716 0.409609 O\n0.560522 0.156633 0.155840 O\n0.939478 0.156633 0.655840 O\n0.439478 0.843367 0.844160 O\n0.060522 0.843367 0.344160 O\n",
"nsites": 124,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-S",
"density": 2.152582690295901,
"density_atomic": 0.09605855995534446,
"volume": 1290.8792309362634,
"volume_molar": 6.269239058757036,
"formula_full": "Cu8 H52 C8 S8 N4 O44",
"formula_reduced": "Cu2H13C2S2NO11",
"formula_anonymous": "AB2C2D2E11F13",
"energy": -697.53955404,
"energy_per_atom": -5.625318984193548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -665.86755404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0025096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.759000Z",
"spacegroup": 14
},
{
"id": "mp-568812",
"created_at": "2022-09-04T14:40:04.435408Z",
"structure_string": "Cd4 H64 C16 N8 Cl16\n1.0\n7.483713 0.000000 0.000000\n0.000000 7.596258 0.000000\n0.000000 0.000000 22.707600\nCd H C N Cl\n4 64 16 8 16\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.193607 0.972442 0.288298 H\n0.008812 0.325445 0.214576 H\n0.835062 0.012295 0.599585 H\n0.496387 0.656292 0.398074 H\n0.317551 0.954464 0.160542 H\n0.508812 0.174555 0.214576 H\n0.996387 0.843708 0.398074 H\n0.497787 0.802316 0.158924 H\n0.502498 0.973471 0.254507 H\n0.491188 0.825445 0.785424 H\n0.335062 0.487705 0.599585 H\n0.693607 0.527558 0.288298 H\n0.002213 0.302316 0.841076 H\n0.991188 0.174555 0.714576 H\n0.306393 0.972442 0.788298 H\n0.003613 0.156292 0.601926 H\n0.806393 0.027558 0.711702 H\n0.693607 0.027558 0.211702 H\n0.003613 0.656292 0.898074 H\n0.497502 0.026529 0.745493 H\n0.182449 0.954464 0.660542 H\n0.966212 0.042129 0.431421 H\n0.193607 0.472442 0.211702 H\n0.317551 0.454464 0.339458 H\n0.497502 0.526529 0.754507 H\n0.966212 0.542129 0.068579 H\n0.033788 0.457871 0.931421 H\n0.664938 0.512295 0.400415 H\n0.491188 0.325445 0.714576 H\n0.497787 0.302316 0.341076 H\n0.503613 0.843708 0.898074 H\n0.164938 0.487705 0.099585 H\n0.164938 0.987705 0.400415 H\n0.806393 0.527558 0.788298 H\n0.502498 0.473471 0.245493 H\n0.997502 0.973471 0.754507 H\n0.466212 0.957871 0.068579 H\n0.502213 0.197684 0.841076 H\n0.466212 0.457871 0.431421 H\n0.502213 0.697684 0.658924 H\n0.533788 0.042129 0.931421 H\n0.033788 0.957871 0.568579 H\n0.835062 0.512295 0.900415 H\n0.682449 0.045536 0.839458 H\n0.817551 0.045536 0.339458 H\n0.997787 0.197684 0.341076 H\n0.008812 0.825445 0.285424 H\n0.817551 0.545536 0.160542 H\n0.182449 0.454464 0.839458 H\n0.533788 0.542129 0.568579 H\n0.002498 0.026529 0.245493 H\n0.002498 0.526529 0.254507 H\n0.664938 0.012295 0.099585 H\n0.496387 0.156292 0.101926 H\n0.503613 0.343708 0.601926 H\n0.682449 0.545536 0.660542 H\n0.335062 0.987705 0.900415 H\n0.991188 0.674555 0.785424 H\n0.996387 0.343708 0.101926 H\n0.508812 0.674555 0.285424 H\n0.306393 0.472442 0.711702 H\n0.002213 0.802316 0.658924 H\n0.997787 0.697684 0.158924 H\n0.997502 0.473471 0.745493 H\n0.547104 0.535016 0.286714 C\n0.047104 0.964984 0.286714 C\n0.047104 0.464984 0.213286 C\n0.952896 0.535016 0.786714 C\n0.963849 0.557118 0.160621 C\n0.036151 0.942882 0.660621 C\n0.452896 0.964984 0.786714 C\n0.963849 0.057118 0.339379 C\n0.952896 0.035016 0.713286 C\n0.452896 0.464984 0.713286 C\n0.536151 0.057118 0.839379 C\n0.463849 0.442882 0.339379 C\n0.547104 0.035016 0.213286 C\n0.463849 0.942882 0.160621 C\n0.036151 0.442882 0.839379 C\n0.536151 0.557118 0.660621 C\n0.526945 0.022076 0.103940 N\n0.973055 0.522076 0.896060 N\n0.526945 0.522076 0.396060 N\n0.473055 0.477924 0.603940 N\n0.473055 0.977924 0.896060 N\n0.973055 0.022076 0.603940 N\n0.026945 0.977924 0.396060 N\n0.026945 0.477924 0.103940 N\n0.028547 0.443802 0.612762 Cl\n0.214435 0.787252 0.516786 Cl\n0.785565 0.212748 0.483214 Cl\n0.285565 0.787252 0.016786 Cl\n0.528547 0.056198 0.612762 Cl\n0.285565 0.287252 0.483214 Cl\n0.785565 0.712748 0.016786 Cl\n0.714435 0.712748 0.516786 Cl\n0.528547 0.556198 0.887238 Cl\n0.971453 0.556198 0.387238 Cl\n0.471453 0.943802 0.387238 Cl\n0.214435 0.287252 0.983214 Cl\n0.471453 0.443802 0.112762 Cl\n0.714435 0.212748 0.983214 Cl\n0.971453 0.056198 0.112762 Cl\n0.028547 0.943802 0.887238 Cl\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Cd",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-H-N",
"density": 1.7824063850780298,
"density_atomic": 0.08366343456937894,
"volume": 1290.8865211652248,
"volume_molar": 7.198055866336762,
"formula_full": "Cd4 H64 C16 N8 Cl16",
"formula_reduced": "CdH16C4(NCl2)2",
"formula_anonymous": "AB2C4D4E16",
"energy": -526.05014965,
"energy_per_atom": -4.870834718981481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -513.33814965,
"band_gap": 3.3931,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.489000Z",
"spacegroup": 61
},
{
"id": "mp-773111",
"created_at": "2022-09-04T14:47:15.570381Z",
"structure_string": "Ba8 La4 Cl28\n1.0\n14.213276 0.000000 0.000000\n0.000000 7.291983 0.000000\n0.000000 0.557898 12.456878\nBa La Cl\n8 4 28\ndirect\n0.535122 0.769006 0.730779 Ba\n0.142867 0.724108 0.618814 Ba\n0.779103 0.738935 0.120193 Ba\n0.378568 0.706768 0.215444 Ba\n0.878568 0.293232 0.784556 Ba\n0.279103 0.261065 0.879807 Ba\n0.642867 0.275892 0.381186 Ba\n0.035122 0.230994 0.269221 Ba\n0.847633 0.805162 0.542811 La\n0.073018 0.784802 0.034535 La\n0.573018 0.215198 0.965465 La\n0.347633 0.194838 0.457189 La\n0.698931 0.958107 0.886498 Cl\n0.428590 0.950162 0.978850 Cl\n0.506918 0.971068 0.500628 Cl\n0.155976 0.898166 0.847296 Cl\n0.241538 0.898103 0.389552 Cl\n0.768794 0.905731 0.349879 Cl\n0.922453 0.803689 0.749283 Cl\n0.003650 0.781463 0.244393 Cl\n0.334005 0.602592 0.721567 Cl\n0.589716 0.606437 0.216559 Cl\n0.699289 0.569596 0.605542 Cl\n0.704912 0.485009 0.902126 Cl\n0.961779 0.497313 0.538931 Cl\n0.440194 0.488717 0.988011 Cl\n0.940194 0.511283 0.011989 Cl\n0.461779 0.502687 0.461069 Cl\n0.204912 0.514991 0.097874 Cl\n0.199289 0.430404 0.394458 Cl\n0.089716 0.393563 0.783441 Cl\n0.834005 0.397408 0.278433 Cl\n0.503650 0.218537 0.755607 Cl\n0.422453 0.196311 0.250717 Cl\n0.268794 0.094269 0.650121 Cl\n0.741538 0.101897 0.610448 Cl\n0.655976 0.101834 0.152704 Cl\n0.006918 0.028932 0.499372 Cl\n0.928590 0.049838 0.021150 Cl\n0.198931 0.041893 0.113502 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.404404636848018,
"density_atomic": 0.030982106557947118,
"volume": 1291.067795057329,
"volume_molar": 19.43747998134517,
"formula_full": "Ba8 La4 Cl28",
"formula_reduced": "Ba2LaCl7",
"formula_anonymous": "AB2C7",
"energy": -200.93237206,
"energy_per_atom": -5.0233093015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.74037206,
"band_gap": 4.2082,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.005928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.070000Z",
"spacegroup": 4
},
{
"id": "mp-1181015",
"created_at": "2022-09-04T14:42:10.088627Z",
"structure_string": "Mo6 C14 Br6 N2 Cl6 O14\n1.0\n7.247982 0.000000 0.000000\n-3.520622 12.495649 0.000000\n-0.665620 -2.401166 14.255308\nMo C Br N Cl O\n6 14 6 2 6 14\ndirect\n0.248257 0.809554 0.728724 Mo\n0.751743 0.190446 0.271276 Mo\n0.347943 0.558277 0.706420 Mo\n0.652057 0.441723 0.293580 Mo\n0.397175 0.718981 0.929320 Mo\n0.602825 0.281019 0.070680 Mo\n0.945334 0.603814 0.620819 C\n0.054666 0.396186 0.379181 C\n0.178600 0.471947 0.903746 C\n0.821400 0.528053 0.096254 C\n0.063927 0.832988 0.943428 C\n0.936072 0.167012 0.056572 C\n0.956407 0.194458 0.635961 C\n0.043593 0.805542 0.364039 C\n0.755408 0.071060 0.631726 C\n0.244592 0.928940 0.368274 C\n0.913242 0.122397 0.707347 C\n0.086758 0.877603 0.292653 C\n0.757357 0.169690 0.590422 C\n0.242643 0.830310 0.409578 C\n0.429096 0.724086 0.604278 Br\n0.570904 0.275914 0.395722 Br\n0.516689 0.905355 0.867976 Br\n0.483311 0.094645 0.132024 Br\n0.632117 0.612959 0.860375 Br\n0.367883 0.387041 0.139625 Br\n0.764476 0.189729 0.698548 N\n0.235524 0.810271 0.301452 N\n0.207595 0.964900 0.672618 Cl\n0.792405 0.035100 0.327382 Cl\n0.429620 0.411530 0.609147 Cl\n0.570380 0.588470 0.390853 Cl\n0.561942 0.764470 0.084089 Cl\n0.438058 0.235530 0.915911 Cl\n0.955121 0.697361 0.640761 O\n0.044879 0.302639 0.359239 O\n0.939681 0.512355 0.602634 O\n0.060319 0.487645 0.397366 O\n0.138869 0.399037 0.841875 O\n0.861131 0.600963 0.158125 O\n0.217234 0.546772 0.966493 O\n0.782766 0.453228 0.033507 O\n0.134391 0.786852 0.993610 O\n0.865609 0.213148 0.006390 O\n0.998833 0.878591 0.892403 O\n0.001167 0.121409 0.107597 O\n0.232051 0.673651 0.798085 O\n0.767949 0.326349 0.201915 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Mo",
"C",
"Br",
"N",
"Cl",
"O"
],
"chemical_system": "Br-C-Cl-Mo-N-O",
"density": 2.1709646428935394,
"density_atomic": 0.037178229902463854,
"volume": 1291.0781423948044,
"volume_molar": 16.198029803460077,
"formula_full": "Mo6 C14 Br6 N2 Cl6 O14",
"formula_reduced": "Mo3C7Br3NCl3O7",
"formula_anonymous": "AB3C3D3E7F7",
"energy": -324.13024627,
"energy_per_atom": -6.752713463958333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.69024627,
"band_gap": 0.3186,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0007979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.812000Z",
"spacegroup": 2
},
{
"id": "mp-555813",
"created_at": "2022-09-04T14:44:08.832793Z",
"structure_string": "H48 Rh4 C32 N4 O24\n1.0\n6.598226 0.000000 0.000000\n0.000000 11.541914 0.000000\n0.000000 0.000000 16.955069\nH Rh C N O\n48 4 32 4 24\ndirect\n0.432629 0.101106 0.723258 H\n0.431155 0.495668 0.835173 H\n0.613316 0.340330 0.772066 H\n0.612561 0.358420 0.914159 H\n0.567386 0.611427 0.882810 H\n0.568845 0.504332 0.164827 H\n0.112561 0.641580 0.085841 H\n0.750000 0.444701 0.713192 H\n0.067371 0.398894 0.223258 H\n0.068845 0.004332 0.335173 H\n0.067371 0.101106 0.723258 H\n0.931155 0.504332 0.164827 H\n0.567371 0.601106 0.776742 H\n0.068845 0.495668 0.835173 H\n0.612561 0.141580 0.414159 H\n0.932629 0.898894 0.276742 H\n0.932614 0.888573 0.382810 H\n0.931155 0.995668 0.664827 H\n0.386684 0.659670 0.227934 H\n0.250000 0.525789 0.039408 H\n0.932614 0.611427 0.882810 H\n0.432614 0.111427 0.617190 H\n0.887439 0.141580 0.414159 H\n0.113316 0.840330 0.727934 H\n0.250000 0.974211 0.539408 H\n0.886684 0.159670 0.272066 H\n0.386684 0.840330 0.727934 H\n0.112561 0.858420 0.585841 H\n0.067386 0.111427 0.617190 H\n0.113316 0.659670 0.227934 H\n0.750000 0.055299 0.213192 H\n0.387439 0.858420 0.585841 H\n0.750000 0.474211 0.960592 H\n0.567386 0.888573 0.382810 H\n0.067386 0.388573 0.117190 H\n0.250000 0.944701 0.786808 H\n0.887439 0.358420 0.914159 H\n0.432629 0.398894 0.223258 H\n0.932629 0.601106 0.776742 H\n0.886684 0.340330 0.772066 H\n0.750000 0.025789 0.460592 H\n0.432614 0.388573 0.117190 H\n0.613316 0.159670 0.272066 H\n0.431155 0.004332 0.335173 H\n0.567371 0.898894 0.276742 H\n0.568845 0.995668 0.664827 H\n0.387439 0.641580 0.085841 H\n0.250000 0.555299 0.286808 H\n0.750000 0.999195 0.003941 Rh\n0.250000 0.000805 0.996059 Rh\n0.250000 0.499195 0.496059 Rh\n0.750000 0.500805 0.503941 Rh\n0.250000 0.252933 0.471098 C\n0.935889 0.552442 0.832209 C\n0.435889 0.052442 0.667791 C\n0.250000 0.588577 0.087815 C\n0.935889 0.947558 0.332209 C\n0.750000 0.752933 0.028902 C\n0.750000 0.394062 0.767887 C\n0.750000 0.088577 0.412185 C\n0.750000 0.443192 0.402290 C\n0.564111 0.947558 0.332209 C\n0.750000 0.411423 0.912185 C\n0.250000 0.648029 0.456100 C\n0.250000 0.943192 0.097710 C\n0.750000 0.692298 0.613078 C\n0.250000 0.851971 0.956100 C\n0.250000 0.894062 0.732113 C\n0.250000 0.605938 0.232113 C\n0.250000 0.556808 0.597710 C\n0.250000 0.192298 0.886922 C\n0.250000 0.247067 0.971098 C\n0.750000 0.351971 0.543900 C\n0.750000 0.807702 0.113078 C\n0.564111 0.552442 0.832209 C\n0.250000 0.307702 0.386922 C\n0.750000 0.747067 0.528902 C\n0.064111 0.447558 0.167791 C\n0.064111 0.052442 0.667791 C\n0.250000 0.911423 0.587815 C\n0.750000 0.148029 0.043900 C\n0.750000 0.105938 0.267887 C\n0.435889 0.447558 0.167791 C\n0.750000 0.056808 0.902290 C\n0.250000 0.522583 0.164072 N\n0.750000 0.022583 0.335928 N\n0.750000 0.477417 0.835928 N\n0.250000 0.977417 0.664072 N\n0.250000 0.254355 0.827272 O\n0.750000 0.674166 0.470309 O\n0.250000 0.245645 0.327272 O\n0.250000 0.740540 0.428728 O\n0.750000 0.754355 0.672728 O\n0.750000 0.092488 0.838105 O\n0.250000 0.353963 0.978779 O\n0.250000 0.759460 0.928728 O\n0.750000 0.920872 0.114644 O\n0.750000 0.259460 0.571272 O\n0.250000 0.907512 0.161895 O\n0.750000 0.579128 0.614644 O\n0.750000 0.646037 0.021221 O\n0.250000 0.146037 0.478779 O\n0.250000 0.592488 0.661895 O\n0.250000 0.420872 0.385356 O\n0.750000 0.407512 0.338105 O\n0.250000 0.174166 0.029691 O\n0.750000 0.853963 0.521221 O\n0.250000 0.079128 0.885356 O\n0.750000 0.825834 0.970309 O\n0.250000 0.325834 0.529691 O\n0.750000 0.240540 0.071272 O\n0.750000 0.745645 0.172728 O\n",
"nsites": 112,
"nelements": 5,
"elements": [
"H",
"Rh",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Rh",
"density": 1.6516977733788218,
"density_atomic": 0.08673880615948257,
"volume": 1291.232897465419,
"volume_molar": 6.9428448772137505,
"formula_full": "H48 Rh4 C32 N4 O24",
"formula_reduced": "H12RhC8NO6",
"formula_anonymous": "ABC6D8E12",
"energy": -710.16978864,
"energy_per_atom": -6.340801684285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -692.23778864,
"band_gap": 1.0657,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0044213,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.479000Z",
"spacegroup": 62
},
{
"id": "mp-757239",
"created_at": "2022-09-04T14:44:59.254978Z",
"structure_string": "Li12 Mn12 P12 O48\n1.0\n5.421904 -9.391013 0.000000\n5.421904 9.391013 0.000000\n0.000000 0.000000 12.683988\nLi Mn P O\n12 12 12 48\ndirect\n0.000000 0.500000 0.006072 Li\n0.000000 0.500000 0.660595 Li\n0.000000 0.500000 0.333333 Li\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.833333 Li\n0.500000 0.500000 0.339405 Li\n0.500000 0.500000 0.666667 Li\n0.500000 0.500000 0.993928 Li\n0.500000 0.000000 0.327261 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.672739 Li\n0.000000 0.749037 0.833333 Mn\n0.000000 0.250963 0.833333 Mn\n0.248820 0.751180 0.166667 Mn\n0.248820 0.497639 0.500000 Mn\n0.502361 0.751180 0.833333 Mn\n0.250963 0.250963 0.166667 Mn\n0.250963 0.000000 0.500000 Mn\n0.749037 0.749037 0.166667 Mn\n0.497639 0.248820 0.833333 Mn\n0.751180 0.502361 0.500000 Mn\n0.751180 0.248820 0.166667 Mn\n0.749037 0.000000 0.500000 Mn\n0.000000 0.756259 0.333333 P\n0.247635 0.752365 0.666667 P\n0.000000 0.243741 0.333333 P\n0.247635 0.495270 0.000000 P\n0.243741 0.243741 0.666667 P\n0.504730 0.752365 0.333333 P\n0.243741 0.000000 0.000000 P\n0.495270 0.247635 0.333333 P\n0.756259 0.756259 0.666667 P\n0.752365 0.504730 0.000000 P\n0.752365 0.247635 0.666667 P\n0.756259 0.000000 0.000000 P\n0.064055 0.873880 0.419881 O\n0.126120 0.935945 0.913452 O\n0.105702 0.699118 0.728259 O\n0.109327 0.719125 0.284039 O\n0.280875 0.890673 0.049295 O\n0.300882 0.894298 0.605074 O\n0.205625 0.624156 0.591796 O\n0.105702 0.406583 0.938408 O\n0.205625 0.581469 0.074871 O\n0.109327 0.390202 0.382628 O\n0.064055 0.190176 0.246785 O\n0.375844 0.794375 0.741538 O\n0.418531 0.794375 0.258462 O\n0.126120 0.190176 0.753215 O\n0.280875 0.390202 0.617372 O\n0.375844 0.581469 0.925129 O\n0.300882 0.406583 0.061592 O\n0.418531 0.624156 0.408204 O\n0.190176 0.126120 0.580119 O\n0.190176 0.064055 0.086548 O\n0.593417 0.894298 0.394926 O\n0.609798 0.890673 0.950705 O\n0.609798 0.719125 0.715961 O\n0.406583 0.300882 0.271741 O\n0.593417 0.699118 0.271741 O\n0.390202 0.280875 0.715961 O\n0.390202 0.109327 0.950705 O\n0.406583 0.105702 0.394926 O\n0.809824 0.935945 0.086548 O\n0.809824 0.873880 0.580119 O\n0.581469 0.375844 0.408204 O\n0.699118 0.593417 0.061592 O\n0.624156 0.418531 0.925129 O\n0.719125 0.609798 0.617372 O\n0.873880 0.809824 0.753215 O\n0.581469 0.205625 0.258462 O\n0.624156 0.205625 0.741538 O\n0.935945 0.809824 0.246785 O\n0.890673 0.609798 0.382628 O\n0.794375 0.418531 0.074871 O\n0.894298 0.593417 0.938408 O\n0.794375 0.375844 0.591796 O\n0.699118 0.105702 0.605074 O\n0.719125 0.109327 0.049295 O\n0.890673 0.280875 0.284039 O\n0.894298 0.300882 0.728259 O\n0.873880 0.064055 0.913452 O\n0.935945 0.126120 0.419881 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.4197244335754524,
"density_atomic": 0.06503231324804194,
"volume": 1291.6655706158379,
"volume_molar": 9.26022842987416,
"formula_full": "Li12 Mn12 P12 O48",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -650.30038008,
"energy_per_atom": -7.741671191428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -597.30838008,
"band_gap": 2.982,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 60.3184193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.535000Z",
"spacegroup": 181
},
{
"id": "mp-1216256",
"created_at": "2022-09-04T14:40:53.145581Z",
"structure_string": "Yb6 Mn25 Cl12 O40\n1.0\n9.706740 0.000000 0.000000\n0.000000 9.706740 0.000000\n0.000000 0.000000 13.708942\nYb Mn Cl O\n6 25 12 40\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.500000 0.000000 0.749702 Yb\n0.000000 0.500000 0.250298 Yb\n0.500000 0.000000 0.250298 Yb\n0.000000 0.500000 0.749702 Yb\n0.348964 0.000000 0.000000 Mn\n0.851079 0.500000 0.500000 Mn\n0.177749 0.822251 0.827556 Mn\n0.672495 0.327505 0.322750 Mn\n0.177749 0.177749 0.827556 Mn\n0.672495 0.672495 0.322750 Mn\n0.500000 0.148921 0.500000 Mn\n0.000000 0.651036 0.000000 Mn\n0.672495 0.327505 0.677250 Mn\n0.177749 0.822251 0.172444 Mn\n0.327505 0.327505 0.677250 Mn\n0.822251 0.822251 0.172444 Mn\n0.500000 0.851079 0.500000 Mn\n0.000000 0.348964 0.000000 Mn\n0.327505 0.672495 0.677250 Mn\n0.822251 0.177749 0.172444 Mn\n0.672495 0.672495 0.677250 Mn\n0.177749 0.177749 0.172444 Mn\n0.651036 0.000000 0.000000 Mn\n0.148921 0.500000 0.500000 Mn\n0.327505 0.672495 0.322750 Mn\n0.822251 0.177749 0.827556 Mn\n0.327505 0.327505 0.322750 Mn\n0.822251 0.822251 0.827556 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.694809 Cl\n0.500000 0.500000 0.218095 Cl\n0.801852 0.801852 0.500000 Cl\n0.281274 0.281274 0.000000 Cl\n0.801852 0.198148 0.500000 Cl\n0.281274 0.718726 0.000000 Cl\n0.000000 0.000000 0.305191 Cl\n0.500000 0.500000 0.781905 Cl\n0.198148 0.198148 0.500000 Cl\n0.718726 0.718726 0.000000 Cl\n0.198148 0.801852 0.500000 Cl\n0.718726 0.281274 0.000000 Cl\n0.500000 0.000000 0.912600 O\n0.000000 0.500000 0.412249 O\n0.339006 0.836059 0.751044 O\n0.836059 0.339006 0.248956 O\n0.339006 0.163941 0.751044 O\n0.836059 0.660994 0.248956 O\n0.500000 0.000000 0.587751 O\n0.000000 0.500000 0.087400 O\n0.660994 0.163941 0.751044 O\n0.163941 0.660994 0.248956 O\n0.660994 0.836059 0.751044 O\n0.163941 0.339006 0.248956 O\n0.500000 0.000000 0.087400 O\n0.000000 0.500000 0.587751 O\n0.660994 0.163941 0.248956 O\n0.163941 0.660994 0.751044 O\n0.660994 0.836059 0.248956 O\n0.163941 0.339006 0.751044 O\n0.500000 0.000000 0.412249 O\n0.000000 0.500000 0.912600 O\n0.339006 0.836059 0.248956 O\n0.836059 0.339006 0.751044 O\n0.339006 0.163941 0.248956 O\n0.836059 0.660994 0.751044 O\n0.203105 0.000000 0.896467 O\n0.704987 0.500000 0.399178 O\n0.500000 0.295013 0.600822 O\n0.000000 0.796895 0.103533 O\n0.500000 0.704987 0.600822 O\n0.000000 0.203105 0.103533 O\n0.796895 0.000000 0.896467 O\n0.295013 0.500000 0.399178 O\n0.796895 0.000000 0.103533 O\n0.295013 0.500000 0.600822 O\n0.500000 0.704987 0.399178 O\n0.000000 0.203105 0.896467 O\n0.500000 0.295013 0.399178 O\n0.000000 0.796895 0.896467 O\n0.203105 0.000000 0.103533 O\n0.704987 0.500000 0.600822 O\n",
"nsites": 83,
"nelements": 4,
"elements": [
"Yb",
"Mn",
"Cl",
"O"
],
"chemical_system": "Cl-Mn-O-Yb",
"density": 4.4700865887529275,
"density_atomic": 0.06425802296161051,
"volume": 1291.6675019644856,
"volume_molar": 9.371811460177963,
"formula_full": "Yb6 Mn25 Cl12 O40",
"formula_reduced": "Yb6Mn25(Cl3O10)4",
"formula_anonymous": "A6B12C25D40",
"energy": -629.3842525,
"energy_per_atom": -7.582942801204819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.8362525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 89.0315816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.237000Z",
"spacegroup": 123
}
]
}