HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=1768",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=1766",
"results": [
{
"id": "mp-568075",
"created_at": "2022-09-04T14:46:28.195020Z",
"structure_string": "Nb1 Co1 Sn1\n1.0\n0.000000 3.111743 3.111743\n3.111743 0.000000 3.111743\n3.111743 3.111743 0.000000\nNb Co Sn\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Nb\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Nb",
"Co",
"Sn"
],
"chemical_system": "Co-Nb-Sn",
"density": 7.455122672508166,
"density_atomic": 0.04978288892055357,
"volume": 60.261669522384985,
"volume_molar": 12.096808543213479,
"formula_full": "Nb1 Co1 Sn1",
"formula_reduced": "NbCoSn",
"formula_anonymous": "ABC",
"energy": -19.5776165,
"energy_per_atom": -6.525872166666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.5776165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1941829,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.844000Z",
"spacegroup": 216
},
{
"id": "mp-1226147",
"created_at": "2022-09-04T14:46:27.829446Z",
"structure_string": "Cs4 Rb2 Si2 F14\n1.0\n5.861136 -5.921408 0.000000\n5.861136 5.921408 0.000000\n0.000000 0.000000 6.135615\nCs Rb Si F\n4 2 2 14\ndirect\n0.500000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Cs\n0.194626 0.805374 0.500000 Cs\n0.805374 0.194626 0.500000 Cs\n0.695141 0.695141 0.500000 Rb\n0.304859 0.304859 0.500000 Rb\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.145361 0.854639 0.000000 F\n0.854639 0.145361 0.000000 F\n0.646759 0.646759 0.000000 F\n0.353241 0.353241 0.000000 F\n0.397771 0.602229 0.799379 F\n0.602229 0.397771 0.799379 F\n0.895863 0.895863 0.800247 F\n0.104137 0.104137 0.800247 F\n0.602229 0.397771 0.200621 F\n0.397771 0.602229 0.200621 F\n0.104137 0.104137 0.199753 F\n0.895863 0.895863 0.199753 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Si",
"F"
],
"chemical_system": "Cs-F-Rb-Si",
"density": 3.9953379255269725,
"density_atomic": 0.05165683574441055,
"volume": 425.8874877441651,
"volume_molar": 11.657974541446078,
"formula_full": "Cs4 Rb2 Si2 F14",
"formula_reduced": "Cs2RbSiF7",
"formula_anonymous": "ABC2D7",
"energy": -116.34094499,
"energy_per_atom": -5.288224772272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.87294498999998,
"band_gap": 5.5149,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.251000Z",
"spacegroup": 65
},
{
"id": "mp-1183007",
"created_at": "2022-09-04T14:46:27.840556Z",
"structure_string": "Al2 F6\n1.0\n1.298228 4.118762 7.700370\n-2.975498 4.153369 5.141499\n-1.413158 -4.151390 -2.602402\nAl F\n2 6\ndirect\n0.499876 0.749941 0.999739 Al\n0.499863 0.250059 0.999739 Al\n0.487288 0.000000 0.974576 F\n0.007459 0.931234 0.392420 F\n0.384962 0.068766 0.392420 F\n0.514222 0.500000 0.028444 F\n0.993023 0.567853 0.606331 F\n0.613308 0.432147 0.606331 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 3.0257559731508556,
"density_atomic": 0.08679320775139138,
"volume": 92.17311132128023,
"volume_molar": 6.9384931332987385,
"formula_full": "Al2 F6",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -49.84862537,
"energy_per_atom": -6.23107817125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.07662537,
"band_gap": 7.4905,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.005000Z",
"spacegroup": 15
},
{
"id": "mp-1037951",
"created_at": "2022-09-04T14:46:27.841768Z",
"structure_string": "Ca1 Mg30 Cd1 O32\n1.0\n8.600133 0.000000 0.000000\n0.000000 8.600133 0.000000\n0.000000 0.000000 8.620072\nCa Mg Cd O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.255453 0.250835 Mg\n0.000000 0.255453 0.749165 Mg\n0.000000 0.744547 0.250835 Mg\n0.000000 0.744547 0.749165 Mg\n0.500000 0.250307 0.250193 Mg\n0.500000 0.250307 0.749807 Mg\n0.500000 0.749693 0.250193 Mg\n0.500000 0.749693 0.749807 Mg\n0.255453 0.000000 0.250835 Mg\n0.255453 0.000000 0.749165 Mg\n0.250307 0.500000 0.250193 Mg\n0.250307 0.500000 0.749807 Mg\n0.744547 0.000000 0.250835 Mg\n0.744547 0.000000 0.749165 Mg\n0.749693 0.500000 0.250193 Mg\n0.749693 0.500000 0.749807 Mg\n0.252899 0.252899 0.000000 Mg\n0.252203 0.252203 0.500000 Mg\n0.252899 0.747101 0.000000 Mg\n0.252203 0.747797 0.500000 Mg\n0.747101 0.252899 0.000000 Mg\n0.747797 0.252203 0.500000 Mg\n0.747101 0.747101 0.000000 Mg\n0.747797 0.747797 0.500000 Mg\n0.000000 0.000000 0.500000 Cd\n0.263186 0.000000 0.000000 O\n0.266211 0.000000 0.500000 O\n0.252381 0.500000 0.000000 O\n0.252443 0.500000 0.500000 O\n0.736814 0.000000 0.000000 O\n0.733789 0.000000 0.500000 O\n0.747619 0.500000 0.000000 O\n0.747557 0.500000 0.500000 O\n0.249435 0.249435 0.250128 O\n0.249435 0.249435 0.749872 O\n0.249435 0.750565 0.250128 O\n0.249435 0.750565 0.749872 O\n0.750565 0.249435 0.250128 O\n0.750565 0.249435 0.749872 O\n0.750565 0.750565 0.250128 O\n0.750565 0.750565 0.749872 O\n0.000000 0.000000 0.249598 O\n0.000000 0.000000 0.750402 O\n0.000000 0.500000 0.249817 O\n0.000000 0.500000 0.750183 O\n0.500000 0.000000 0.249817 O\n0.500000 0.000000 0.750183 O\n0.500000 0.500000 0.249885 O\n0.500000 0.500000 0.750115 O\n0.000000 0.263186 0.000000 O\n0.000000 0.266211 0.500000 O\n0.000000 0.736814 0.000000 O\n0.000000 0.733789 0.500000 O\n0.500000 0.252381 0.000000 O\n0.500000 0.252443 0.500000 O\n0.500000 0.747619 0.000000 O\n0.500000 0.747557 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Cd",
"O"
],
"chemical_system": "Ca-Cd-Mg-O",
"density": 3.629712080814571,
"density_atomic": 0.10038267057453332,
"volume": 637.5602445491876,
"volume_molar": 5.9991836494612985,
"formula_full": "Ca1 Mg30 Cd1 O32",
"formula_reduced": "CaMg30CdO32",
"formula_anonymous": "ABC30D32",
"energy": -399.87802741,
"energy_per_atom": -6.24809417828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.89402741,
"band_gap": 3.6572999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.495000Z",
"spacegroup": 123
},
{
"id": "mp-1175888",
"created_at": "2022-09-04T14:46:27.845595Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.979023 0.000000 0.000000\n-0.832541 6.491783 0.000000\n-0.963944 -1.376440 8.731414\nLi Mn Co O\n9 2 5 16\ndirect\n0.744353 0.307561 0.184843 Li\n0.740172 0.807842 0.688562 Li\n0.264595 0.184278 0.300681 Li\n0.260912 0.692922 0.823850 Li\n0.745738 0.052453 0.422938 Li\n0.742673 0.571939 0.946258 Li\n0.268829 0.448962 0.069631 Li\n0.247208 0.930943 0.555796 Li\n0.505014 0.875545 0.121459 Li\n0.001467 0.997551 0.002431 Mn\n0.993774 0.249003 0.754505 Mn\n0.999628 0.502828 0.494586 Co\n0.491734 0.376530 0.626524 Co\n0.999013 0.751835 0.241491 Co\n0.506043 0.627962 0.370483 Co\n0.496448 0.124171 0.876837 Co\n0.864233 0.261400 0.954863 O\n0.863536 0.771440 0.460745 O\n0.362702 0.147968 0.072260 O\n0.357072 0.639116 0.597206 O\n0.898580 0.033147 0.202095 O\n0.866658 0.506757 0.718672 O\n0.355918 0.385353 0.839501 O\n0.368031 0.882803 0.345041 O\n0.631714 0.357787 0.416366 O\n0.639278 0.870242 0.906295 O\n0.115965 0.223872 0.552875 O\n0.114638 0.738158 0.028260 O\n0.628485 0.110441 0.674787 O\n0.651323 0.596839 0.163682 O\n0.147360 0.482282 0.292203 O\n0.126904 0.990071 0.794272 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.2539812096246425,
"density_atomic": 0.11338543506207793,
"volume": 282.2231972076499,
"volume_molar": 5.311211935380332,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.24387944,
"energy_per_atom": -6.5388712325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.72587944,
"band_gap": 1.1177,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.825000Z",
"spacegroup": 1
},
{
"id": "mp-1221786",
"created_at": "2022-09-04T14:46:27.849204Z",
"structure_string": "Pb30 C18 O72\n1.0\n-9.168427 0.000000 0.000000\n4.569981 7.959374 0.000000\n-0.046207 -0.105924 -26.402025\nPb C O\n30 18 72\ndirect\n0.228385 0.001333 0.697754 Pb\n0.999586 0.226848 0.698425 Pb\n0.772999 0.773149 0.697582 Pb\n0.772410 0.000635 0.198391 Pb\n0.000857 0.773074 0.197430 Pb\n0.225885 0.227350 0.197791 Pb\n0.999855 0.649533 0.599815 Pb\n0.350594 0.349491 0.599708 Pb\n0.649281 0.999915 0.599770 Pb\n0.000101 0.350468 0.099736 Pb\n0.650243 0.650154 0.099817 Pb\n0.349762 0.998790 0.099651 Pb\n0.001074 0.001963 0.818844 Pb\n0.999152 0.001577 0.318699 Pb\n0.336725 0.682044 0.781376 Pb\n0.675864 0.346309 0.783485 Pb\n0.655004 0.336396 0.281175 Pb\n0.329786 0.675727 0.283419 Pb\n0.072723 0.446604 0.890314 Pb\n0.553983 0.622438 0.889651 Pb\n0.448457 0.074707 0.890526 Pb\n0.930967 0.553252 0.389236 Pb\n0.627007 0.073194 0.390152 Pb\n0.374769 0.448929 0.390483 Pb\n0.993661 0.680415 0.990259 Pb\n0.324915 0.321209 0.994790 Pb\n0.683064 0.006303 0.993934 Pb\n0.003532 0.324793 0.494566 Pb\n0.677209 0.683415 0.493727 Pb\n0.313224 0.993514 0.490196 Pb\n0.001980 0.001512 0.973902 C\n0.000046 0.001489 0.473745 C\n0.666861 0.333497 0.620481 C\n0.333609 0.666941 0.620357 C\n0.333207 0.666859 0.120431 C\n0.666499 0.333274 0.120269 C\n0.328503 0.329229 0.796514 C\n0.669805 0.000224 0.796847 C\n0.001580 0.671255 0.797073 C\n0.669869 0.670068 0.296761 C\n0.330702 0.001865 0.296969 C\n0.999428 0.328723 0.296369 C\n0.332804 0.669092 0.984530 C\n0.672754 0.338754 0.984956 C\n0.663314 0.332939 0.484396 C\n0.333393 0.672394 0.484878 C\n0.000197 0.999735 0.598580 C\n0.999770 0.999626 0.098651 C\n0.471025 0.470987 0.795641 O\n0.526612 0.999313 0.796546 O\n0.002250 0.528659 0.797846 O\n0.527887 0.527192 0.296608 O\n0.473734 0.001975 0.297734 O\n0.999892 0.471214 0.295604 O\n0.328507 0.187126 0.797183 O\n0.810752 0.141226 0.796516 O\n0.859457 0.670043 0.796236 O\n0.669391 0.857738 0.797204 O\n0.186402 0.329081 0.796533 O\n0.143204 0.812207 0.796737 O\n0.669412 0.810958 0.296270 O\n0.190185 0.860018 0.296130 O\n0.141142 0.328082 0.297028 O\n0.331058 0.143433 0.296609 O\n0.811605 0.669101 0.297093 O\n0.857861 0.187126 0.296295 O\n0.330641 0.650547 0.866167 O\n0.655074 0.324078 0.868579 O\n0.680191 0.330519 0.365858 O\n0.330403 0.654587 0.368331 O\n0.999828 0.141538 0.599389 O\n0.858454 0.857656 0.599177 O\n0.142697 0.999693 0.598786 O\n0.000356 0.857406 0.098831 O\n0.141657 0.141215 0.099484 O\n0.857649 0.999408 0.099221 O\n0.807312 0.330540 0.619785 O\n0.669117 0.476528 0.620058 O\n0.523622 0.193179 0.619921 O\n0.193163 0.524178 0.619915 O\n0.330906 0.807631 0.619947 O\n0.476814 0.669340 0.619577 O\n0.192592 0.669708 0.119841 O\n0.330743 0.523802 0.119716 O\n0.476074 0.807060 0.120050 O\n0.807018 0.476185 0.119863 O\n0.669434 0.192930 0.119594 O\n0.523506 0.331118 0.119729 O\n0.002769 0.637139 0.909694 O\n0.356910 0.358088 0.910274 O\n0.624317 0.983619 0.909866 O\n0.998934 0.356363 0.410122 O\n0.640903 0.625101 0.409805 O\n0.366272 0.003460 0.409516 O\n0.195886 0.523124 0.980818 O\n0.478956 0.677030 0.982495 O\n0.324298 0.804362 0.990888 O\n0.810474 0.333666 0.987370 O\n0.527508 0.198037 0.980355 O\n0.672684 0.479987 0.988337 O\n0.801325 0.478722 0.482456 O\n0.519879 0.324767 0.490639 O\n0.672922 0.195788 0.480645 O\n0.192362 0.672808 0.488098 O\n0.475934 0.810030 0.487402 O\n0.329482 0.527125 0.480283 O\n0.000815 0.737094 0.680705 O\n0.262287 0.261794 0.680486 O\n0.735796 0.998910 0.680696 O\n0.999356 0.262320 0.180425 O\n0.738115 0.737138 0.180599 O\n0.263572 0.999772 0.180684 O\n0.999854 0.999603 0.733210 O\n0.000033 0.999849 0.233084 O\n0.143784 0.001310 0.974216 O\n0.000231 0.141879 0.973790 O\n0.860334 0.858930 0.975343 O\n0.858062 0.000430 0.473634 O\n0.001224 0.859844 0.475198 O\n0.141697 0.142981 0.474024 O\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Pb",
"C",
"O"
],
"chemical_system": "C-O-Pb",
"density": 6.536495937048826,
"density_atomic": 0.06228310632754051,
"volume": 1926.6861766484835,
"volume_molar": 9.66897946343616,
"formula_full": "Pb30 C18 O72",
"formula_reduced": "Pb5(CO4)3",
"formula_anonymous": "A3B5C12",
"energy": -822.5037998,
"energy_per_atom": -6.854198331666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -773.0397998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0101331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.763000Z",
"spacegroup": 1
},
{
"id": "mp-19875",
"created_at": "2022-09-04T14:46:27.857010Z",
"structure_string": "Gd2 Si2 Ru2\n1.0\n4.228614 0.000000 0.000000\n0.000000 4.228614 0.000000\n0.000000 0.000000 6.622552\nGd Si Ru\n2 2 2\ndirect\n0.500000 0.000000 0.677753 Gd\n0.000000 0.500000 0.322247 Gd\n0.500000 0.000000 0.185529 Si\n0.000000 0.500000 0.814471 Si\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.000000 Ru\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Gd",
"Si",
"Ru"
],
"chemical_system": "Gd-Ru-Si",
"density": 8.032282661134179,
"density_atomic": 0.05066753623045673,
"volume": 118.41902027186678,
"volume_molar": 11.885600145641254,
"formula_full": "Gd2 Si2 Ru2",
"formula_reduced": "GdSiRu",
"formula_anonymous": "ABC",
"energy": -62.46864434,
"energy_per_atom": -10.411440723333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.46864434,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.8910749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.382000Z",
"spacegroup": 129
},
{
"id": "mp-1198961",
"created_at": "2022-09-04T14:46:27.858547Z",
"structure_string": "Tl4 Co4 Br24 N24\n1.0\n10.831500 0.000000 0.000000\n0.000000 10.831500 0.000000\n0.000000 0.000000 10.831500\nTl Co Br N\n4 4 24 24\ndirect\n0.500000 0.500000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.555453 0.733831 0.313061 Br\n0.444547 0.233831 0.186939 Br\n0.944547 0.266169 0.813061 Br\n0.055453 0.766169 0.686939 Br\n0.313061 0.555453 0.733831 Br\n0.186939 0.444547 0.233831 Br\n0.813061 0.944547 0.266169 Br\n0.686939 0.055453 0.766169 Br\n0.733831 0.313061 0.555453 Br\n0.233831 0.186939 0.444547 Br\n0.266169 0.813061 0.944547 Br\n0.766169 0.686939 0.055453 Br\n0.444547 0.266169 0.686939 Br\n0.555453 0.766169 0.813061 Br\n0.055453 0.733831 0.186939 Br\n0.944547 0.233831 0.313061 Br\n0.686939 0.444547 0.266169 Br\n0.813061 0.555453 0.766169 Br\n0.186939 0.055453 0.733831 Br\n0.313061 0.944547 0.233831 Br\n0.266169 0.686939 0.444547 Br\n0.766169 0.813061 0.555453 Br\n0.733831 0.186939 0.055453 Br\n0.233831 0.313061 0.944547 Br\n0.451282 0.593912 0.641094 N\n0.548718 0.093911 0.858906 N\n0.048718 0.406088 0.141094 N\n0.951282 0.906088 0.358906 N\n0.641094 0.451282 0.593912 N\n0.858906 0.548718 0.093911 N\n0.141094 0.048718 0.406088 N\n0.358906 0.951282 0.906088 N\n0.593912 0.641094 0.451282 N\n0.093911 0.858906 0.548718 N\n0.406088 0.141094 0.048718 N\n0.906088 0.358906 0.951282 N\n0.548718 0.406088 0.358906 N\n0.451282 0.906088 0.141094 N\n0.951282 0.593912 0.858906 N\n0.048718 0.093911 0.641094 N\n0.358906 0.548718 0.406088 N\n0.141094 0.451282 0.906088 N\n0.858906 0.951282 0.593912 N\n0.641094 0.048718 0.093911 N\n0.406088 0.358906 0.548718 N\n0.906088 0.141094 0.451282 N\n0.593912 0.858906 0.951282 N\n0.093911 0.641094 0.048718 N\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Tl",
"Co",
"Br",
"N"
],
"chemical_system": "Br-Co-N-Tl",
"density": 4.321490912862936,
"density_atomic": 0.04406788575420362,
"volume": 1270.7666601558751,
"volume_molar": 13.665599465310292,
"formula_full": "Tl4 Co4 Br24 N24",
"formula_reduced": "TlCo(BrN)6",
"formula_anonymous": "ABC6D6",
"energy": -222.08607724,
"energy_per_atom": -3.965822807857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.42207724,
"band_gap": 0.0551999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0066975,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.072000Z",
"spacegroup": 205
},
{
"id": "mp-984",
"created_at": "2022-09-04T14:46:27.860847Z",
"structure_string": "B2 N2\n1.0\n1.256214 -2.175827 0.000000\n1.256214 2.175827 0.000000\n0.000000 0.000000 7.707265\nB N\n2 2\ndirect\n0.333333 0.666667 0.250000 B\n0.666667 0.333333 0.750000 B\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"B",
"N"
],
"chemical_system": "B-N",
"density": 1.956240948754851,
"density_atomic": 0.09493835736549992,
"volume": 42.13260173230655,
"volume_molar": 6.343211455424247,
"formula_full": "B2 N2",
"formula_reduced": "BN",
"formula_anonymous": "AB",
"energy": -35.87729351,
"energy_per_atom": -8.9693233775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.15529351,
"band_gap": 4.273999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.560000Z",
"spacegroup": 194
},
{
"id": "mp-1176896",
"created_at": "2022-09-04T14:46:27.863008Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n4.918513 -8.519115 0.000000\n4.918513 8.519115 0.000000\n0.000000 0.000000 14.094501\nLi V P O\n12 6 16 58\ndirect\n0.246349 0.346090 0.062065 Li\n0.099740 0.346090 0.562065 Li\n0.246349 0.900260 0.562065 Li\n0.000000 0.000000 0.387855 Li\n0.000000 0.000000 0.887855 Li\n0.099740 0.753651 0.062065 Li\n0.653910 0.900260 0.062065 Li\n0.653910 0.753651 0.562065 Li\n0.666667 0.333333 0.606267 Li\n0.666667 0.333333 0.106267 Li\n0.333333 0.666667 0.992401 Li\n0.333333 0.666667 0.492401 Li\n0.894620 0.665631 0.250707 V\n0.771011 0.665631 0.750707 V\n0.894620 0.228989 0.750707 V\n0.771011 0.105380 0.250707 V\n0.334369 0.228989 0.250707 V\n0.334369 0.105380 0.750707 V\n0.242254 0.350830 0.844299 P\n0.108577 0.350830 0.344299 P\n0.242254 0.891423 0.344299 P\n0.000000 0.000000 0.126875 P\n0.000000 0.000000 0.626875 P\n0.108577 0.757746 0.844299 P\n0.024359 0.579519 0.660526 P\n0.649170 0.891423 0.844299 P\n0.024359 0.444840 0.160526 P\n0.649170 0.757746 0.344299 P\n0.555160 0.579519 0.160526 P\n0.666667 0.333333 0.368789 P\n0.666667 0.333333 0.868789 P\n0.420481 0.444840 0.660526 P\n0.555160 0.975641 0.660526 P\n0.420481 0.975641 0.160526 P\n0.322241 0.451638 0.581665 O\n0.249847 0.327344 0.331060 O\n0.129397 0.451638 0.081665 O\n0.077497 0.327344 0.831060 O\n0.226091 0.185078 0.829864 O\n0.151671 0.146926 0.165807 O\n0.226091 0.041013 0.329864 O\n0.322241 0.870603 0.081665 O\n0.249847 0.922503 0.831060 O\n0.995254 0.146926 0.665807 O\n0.958987 0.185078 0.329864 O\n0.151671 0.004746 0.665807 O\n0.000000 0.000000 0.020091 O\n0.000000 0.000000 0.520091 O\n0.995254 0.848329 0.165807 O\n0.814922 0.041013 0.829864 O\n0.853074 0.004746 0.165807 O\n0.077497 0.750153 0.331060 O\n0.111386 0.649818 0.760190 O\n0.129397 0.677759 0.581665 O\n0.112548 0.683001 0.935973 O\n0.958987 0.773909 0.829864 O\n0.853074 0.848329 0.665807 O\n0.994529 0.584882 0.158021 O\n0.814922 0.773909 0.329864 O\n0.672656 0.922503 0.331060 O\n0.111386 0.461568 0.260190 O\n0.112548 0.429546 0.435973 O\n0.548362 0.870603 0.581665 O\n0.994529 0.409647 0.658021 O\n0.860833 0.568264 0.666521 O\n0.672656 0.750153 0.831060 O\n0.806624 0.485507 0.325033 O\n0.707431 0.568264 0.166521 O\n0.548362 0.677759 0.081665 O\n0.570454 0.683001 0.435973 O\n0.538432 0.649818 0.260190 O\n0.590353 0.584882 0.658021 O\n0.806624 0.321117 0.825033 O\n0.860833 0.292569 0.166521 O\n0.678883 0.485507 0.825033 O\n0.666667 0.333333 0.974158 O\n0.666667 0.333333 0.474158 O\n0.514493 0.321117 0.325033 O\n0.707431 0.139167 0.666521 O\n0.678883 0.193376 0.325033 O\n0.415118 0.409647 0.158021 O\n0.350182 0.461568 0.760190 O\n0.316999 0.429546 0.935973 O\n0.431736 0.292569 0.666521 O\n0.514493 0.193376 0.825033 O\n0.431736 0.139167 0.166521 O\n0.590353 0.005471 0.158021 O\n0.570454 0.887452 0.935973 O\n0.538432 0.888614 0.760190 O\n0.415118 0.005471 0.658021 O\n0.316999 0.887452 0.435973 O\n0.350182 0.888614 0.260190 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5480963584326477,
"density_atomic": 0.07788966257883774,
"volume": 1181.1580247491786,
"volume_molar": 7.731630309612084,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.8800727400001,
"energy_per_atom": -7.563913834130435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.83407274,
"band_gap": 1.6115,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9599658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.684000Z",
"spacegroup": 158
},
{
"id": "mp-1121875",
"created_at": "2022-09-04T14:46:28.196732Z",
"structure_string": "Na1 Fe9 Si6 B3 H2 O31\n1.0\n9.008293 0.044328 -3.922704\n-6.009844 6.669462 -3.938725\n0.013085 0.005538 9.806475\nNa Fe Si B H O\n1 9 6 3 2 31\ndirect\n0.239083 0.236838 0.247290 Na\n0.352799 0.566467 0.905168 Fe\n0.351357 0.914388 0.579710 Fe\n0.585636 0.763745 0.586965 Fe\n0.577205 0.577305 0.767825 Fe\n0.578462 0.912718 0.349328 Fe\n0.567433 0.354591 0.907863 Fe\n0.763485 0.578738 0.581371 Fe\n0.914649 0.354840 0.581031 Fe\n0.909825 0.576876 0.349010 Fe\n0.186907 0.996036 0.810992 Si\n0.191570 0.811750 0.999624 Si\n0.813367 0.000237 0.187848 Si\n0.810721 0.189743 0.997808 Si\n0.996782 0.186388 0.811364 Si\n0.000590 0.814537 0.187987 Si\n0.237735 0.566745 0.566016 B\n0.563208 0.566596 0.240599 B\n0.565383 0.238367 0.567492 B\n0.261565 0.641795 0.260666 H\n0.645947 0.255978 0.255495 H\n0.267054 0.991488 0.992247 O\n0.077409 0.796020 0.356212 O\n0.076003 0.354354 0.794017 O\n0.174643 0.505388 0.648722 O\n0.174399 0.648460 0.501185 O\n0.157597 0.157449 0.884448 O\n0.165866 0.887674 0.164075 O\n0.600152 0.782318 0.977951 O\n0.600057 0.977876 0.776216 O\n0.400564 0.399896 0.785067 O\n0.387284 0.774013 0.387553 O\n0.366420 0.551296 0.551355 O\n0.360924 0.796429 0.079336 O\n0.357438 0.076762 0.796813 O\n0.782291 0.601772 0.978098 O\n0.774609 0.976035 0.601004 O\n0.760935 0.773121 0.778109 O\n0.506876 0.173594 0.651269 O\n0.505209 0.650977 0.175949 O\n0.546141 0.364818 0.553114 O\n0.540140 0.550103 0.364140 O\n0.645833 0.501922 0.178097 O\n0.647775 0.175505 0.502227 O\n0.979684 0.776101 0.598904 O\n0.983862 0.599218 0.781705 O\n0.778569 0.381151 0.381444 O\n0.991169 0.267788 0.992244 O\n0.991324 0.992236 0.259322 O\n0.797097 0.077272 0.358253 O\n0.792227 0.357501 0.075148 O\n0.884841 0.164885 0.162423 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Fe",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-Fe-H-Na-O-Si",
"density": 3.432135325762099,
"density_atomic": 0.08777005394295187,
"volume": 592.4571954097074,
"volume_molar": 6.861270432754007,
"formula_full": "Na1 Fe9 Si6 B3 H2 O31",
"formula_reduced": "NaFe9Si6B3H2O31",
"formula_anonymous": "AB2C3D6E9F31",
"energy": -415.05660419,
"energy_per_atom": -7.981857772884615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.45560419,
"band_gap": 1.4005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.9999873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.603000Z",
"spacegroup": 1
},
{
"id": "mp-1220668",
"created_at": "2022-09-04T14:46:28.205221Z",
"structure_string": "Nd12 Si5 Se28\n1.0\n10.613534 0.000000 0.000000\n-0.001351 12.133003 0.000000\n-5.306049 -6.059535 9.178541\nNd Si Se\n12 5 28\ndirect\n0.765968 0.218188 0.634339 Nd\n0.779327 0.707057 0.652238 Nd\n0.871255 0.991096 0.219058 Nd\n0.871984 0.518942 0.236505 Nd\n0.349083 0.944349 0.126245 Nd\n0.363168 0.466186 0.132267 Nd\n0.223299 0.821818 0.345756 Nd\n0.229713 0.317928 0.367509 Nd\n0.135901 0.020537 0.770456 Nd\n0.124253 0.535808 0.777019 Nd\n0.633460 0.067369 0.865229 Nd\n0.654278 0.586332 0.876001 Nd\n0.667529 0.265006 0.330084 Si\n0.665445 0.768158 0.336029 Si\n0.333282 0.679698 0.666126 Si\n0.333309 0.181493 0.666812 Si\n0.999164 0.280535 0.999681 Si\n0.666574 0.453449 0.332697 Se\n0.667025 0.953685 0.333564 Se\n0.339089 0.374655 0.679454 Se\n0.327533 0.860965 0.653649 Se\n0.095098 0.819030 0.835682 Se\n0.083597 0.315065 0.846597 Se\n0.741288 0.853840 0.904962 Se\n0.763452 0.349453 0.916666 Se\n0.152720 0.509830 0.237192 Se\n0.164769 0.030801 0.259039 Se\n0.913772 0.241362 0.143588 Se\n0.908708 0.731740 0.167724 Se\n0.227927 0.213300 0.086623 Se\n0.260296 0.693796 0.093075 Se\n0.832376 0.515438 0.737990 Se\n0.857311 0.056594 0.771918 Se\n0.581808 0.075567 0.103346 Se\n0.587028 0.580073 0.106457 Se\n0.513231 0.226813 0.402242 Se\n0.527177 0.738923 0.427041 Se\n0.897481 0.260433 0.469471 Se\n0.891278 0.770111 0.489322 Se\n0.416652 0.719551 0.893921 Se\n0.416437 0.221914 0.896209 Se\n0.476494 0.563347 0.580819 Se\n0.480772 0.067061 0.586041 Se\n0.104516 0.532500 0.519961 Se\n0.105174 0.036202 0.523398 Se\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Se"
],
"chemical_system": "Nd-Se-Si",
"density": 5.735121547832684,
"density_atomic": 0.038072425110535914,
"volume": 1181.9578046145266,
"volume_molar": 15.817591715042795,
"formula_full": "Nd12 Si5 Se28",
"formula_reduced": "Nd12Si5Se28",
"formula_anonymous": "A5B12C28",
"energy": -258.34809716,
"energy_per_atom": -5.741068825777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.13209716,
"band_gap": 0.9064999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.561000Z",
"spacegroup": 1
}
]
}