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=is_stable&page=10379",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=10377",
"results": [
{
"id": "mp-4091",
"created_at": "2022-09-04T14:40:09.539298Z",
"structure_string": "Ni8 Mo12 N4\n1.0\n6.660131 0.000000 0.000000\n0.000000 6.660131 0.000000\n0.000000 0.000000 6.660131\nNi Mo N\n8 12 4\ndirect\n0.933557 0.566443 0.433557 Ni\n0.183557 0.816443 0.316443 Ni\n0.433557 0.933557 0.566443 Ni\n0.683557 0.683557 0.683557 Ni\n0.816443 0.316443 0.183557 Ni\n0.316443 0.183557 0.816443 Ni\n0.566443 0.433557 0.933557 Ni\n0.066443 0.066443 0.066443 Ni\n0.200717 0.450717 0.125000 Mo\n0.049283 0.875000 0.700717 Mo\n0.450717 0.125000 0.200717 Mo\n0.299283 0.549283 0.625000 Mo\n0.950717 0.375000 0.799283 Mo\n0.549283 0.625000 0.299283 Mo\n0.700717 0.049283 0.875000 Mo\n0.625000 0.299283 0.549283 Mo\n0.875000 0.700717 0.049283 Mo\n0.375000 0.799283 0.950717 Mo\n0.125000 0.200717 0.450717 Mo\n0.799283 0.950717 0.375000 Mo\n0.875000 0.125000 0.625000 N\n0.625000 0.875000 0.125000 N\n0.125000 0.625000 0.875000 N\n0.375000 0.375000 0.375000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ni",
"Mo",
"N"
],
"chemical_system": "Mo-N-Ni",
"density": 9.425318485130456,
"density_atomic": 0.081238692902162,
"volume": 295.42572809367897,
"volume_molar": 7.412897161273421,
"formula_full": "Ni8 Mo12 N4",
"formula_reduced": "Ni2Mo3N",
"formula_anonymous": "AB2C3",
"energy": -217.35277042,
"energy_per_atom": -9.056365434166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.90877042,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011383,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.856000Z",
"spacegroup": 213
},
{
"id": "mp-1212001",
"created_at": "2022-09-04T14:40:09.529950Z",
"structure_string": "K12 Si24 H24 N44\n1.0\n10.908638 0.000000 0.000000\n0.000000 10.908638 0.000000\n0.000000 0.000000 10.908638\nK Si H N\n12 24 24 44\ndirect\n0.792176 0.792176 0.792176 K\n0.707824 0.207824 0.292176 K\n0.207824 0.292176 0.707824 K\n0.542176 0.042176 0.457824 K\n0.292176 0.707824 0.207824 K\n0.957824 0.957824 0.957824 K\n0.042176 0.457824 0.542176 K\n0.457824 0.542176 0.042176 K\n0.375000 0.375000 0.375000 K\n0.125000 0.625000 0.875000 K\n0.625000 0.875000 0.125000 K\n0.875000 0.125000 0.625000 K\n0.089023 0.236040 0.315063 Si\n0.410977 0.763960 0.815063 Si\n0.910977 0.736040 0.184937 Si\n0.315063 0.089023 0.236040 Si\n0.986040 0.339023 0.934937 Si\n0.589023 0.263960 0.684937 Si\n0.815063 0.410977 0.763960 Si\n0.513960 0.660977 0.434937 Si\n0.184937 0.910977 0.736040 Si\n0.486040 0.160977 0.065063 Si\n0.684937 0.589023 0.263960 Si\n0.013960 0.839023 0.565063 Si\n0.236040 0.315063 0.089023 Si\n0.839023 0.565063 0.013960 Si\n0.736040 0.184937 0.910977 Si\n0.660977 0.434937 0.513960 Si\n0.263960 0.684937 0.589023 Si\n0.339023 0.934937 0.986040 Si\n0.763960 0.815063 0.410977 Si\n0.160977 0.065063 0.486040 Si\n0.934937 0.986040 0.339023 Si\n0.434937 0.513960 0.660977 Si\n0.565063 0.013960 0.839023 Si\n0.065063 0.486040 0.160977 Si\n0.046372 0.628903 0.313980 H\n0.453628 0.371097 0.813980 H\n0.953628 0.128903 0.186020 H\n0.313980 0.046372 0.628903 H\n0.378903 0.296372 0.936020 H\n0.546372 0.871097 0.686020 H\n0.813980 0.453628 0.371097 H\n0.121097 0.703628 0.436020 H\n0.186020 0.953628 0.128903 H\n0.878903 0.203628 0.063980 H\n0.686020 0.546372 0.871097 H\n0.621097 0.796372 0.563980 H\n0.628903 0.313980 0.046372 H\n0.796372 0.563980 0.621097 H\n0.128903 0.186020 0.953628 H\n0.703628 0.436020 0.121097 H\n0.871097 0.686020 0.546372 H\n0.296372 0.936020 0.378903 H\n0.371097 0.813980 0.453628 H\n0.203628 0.063980 0.878903 H\n0.936020 0.378903 0.296372 H\n0.436020 0.121097 0.703628 H\n0.563980 0.621097 0.796372 H\n0.063980 0.878903 0.203628 H\n0.125000 0.215307 0.465307 N\n0.375000 0.784693 0.965307 N\n0.875000 0.715307 0.034693 N\n0.465307 0.125000 0.215307 N\n0.965307 0.375000 0.784693 N\n0.625000 0.284693 0.534693 N\n0.534693 0.625000 0.284693 N\n0.034693 0.875000 0.715307 N\n0.215307 0.465307 0.125000 N\n0.715307 0.034693 0.875000 N\n0.284693 0.534693 0.625000 N\n0.784693 0.965307 0.375000 N\n0.217826 0.217826 0.217826 N\n0.282174 0.782174 0.717826 N\n0.782174 0.717826 0.282174 N\n0.967826 0.467826 0.032174 N\n0.717826 0.282174 0.782174 N\n0.532174 0.532174 0.532174 N\n0.467826 0.032174 0.967826 N\n0.032174 0.967826 0.467826 N\n0.028617 0.381535 0.280485 N\n0.471383 0.618465 0.780485 N\n0.971383 0.881535 0.219515 N\n0.280485 0.028617 0.381535 N\n0.131535 0.278617 0.969515 N\n0.528617 0.118465 0.719515 N\n0.780485 0.471383 0.618465 N\n0.368465 0.721383 0.469515 N\n0.219515 0.971383 0.881535 N\n0.631535 0.221383 0.030485 N\n0.719515 0.528617 0.118465 N\n0.868465 0.778617 0.530485 N\n0.381535 0.280485 0.028617 N\n0.778617 0.530485 0.868465 N\n0.881535 0.219515 0.971383 N\n0.721383 0.469515 0.368465 N\n0.118465 0.719515 0.528617 N\n0.278617 0.969515 0.131535 N\n0.618465 0.780485 0.471383 N\n0.221383 0.030485 0.631535 N\n0.969515 0.131535 0.278617 N\n0.469515 0.368465 0.721383 N\n0.530485 0.868465 0.778617 N\n0.030485 0.631535 0.221383 N\n",
"nsites": 104,
"nelements": 4,
"elements": [
"K",
"Si",
"H",
"N"
],
"chemical_system": "H-K-N-Si",
"density": 2.2817257785124805,
"density_atomic": 0.08011645957225268,
"volume": 1298.1102828964636,
"volume_molar": 7.516733505390312,
"formula_full": "K12 Si24 H24 N44",
"formula_reduced": "K3Si6H6N11",
"formula_anonymous": "A3B6C6D11",
"energy": -690.37671346,
"energy_per_atom": -6.638237629423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -674.49271346,
"band_gap": 3.1133,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.488000Z",
"spacegroup": 213
},
{
"id": "mp-1094615",
"created_at": "2022-09-04T14:40:09.539009Z",
"structure_string": "Mg2 Ga4\n1.0\n1.537325 -2.662724 0.000000\n1.537325 2.662724 0.000000\n0.000000 0.000000 14.598027\nMg Ga\n2 4\ndirect\n0.333333 0.666667 0.907646 Mg\n0.666667 0.333333 0.092354 Mg\n0.666667 0.333333 0.744831 Ga\n0.333333 0.666667 0.585195 Ga\n0.666667 0.333333 0.414805 Ga\n0.333333 0.666667 0.255169 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 4.550373580989406,
"density_atomic": 0.050203644969691825,
"volume": 119.51323461916417,
"volume_molar": 11.995425359325193,
"formula_full": "Mg2 Ga4",
"formula_reduced": "MgGa2",
"formula_anonymous": "AB2",
"energy": -15.25957525,
"energy_per_atom": -2.5432625416666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.25957525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.874000Z",
"spacegroup": 164
},
{
"id": "mp-1094109",
"created_at": "2022-09-04T14:40:09.544192Z",
"structure_string": "Na6 Mn1 Ni3 Sb2 O12\n1.0\n9.370449 0.000000 0.000000\n0.000000 5.416125 0.000000\n0.000000 1.803983 5.424750\nNa Mn Ni Sb O\n6 1 3 2 12\ndirect\n0.998683 0.500000 0.500000 Na\n0.825657 0.000000 0.500000 Na\n0.172258 0.000000 0.500000 Na\n0.501762 0.000000 0.500000 Na\n0.325839 0.500000 0.500000 Na\n0.674789 0.500000 0.500000 Na\n0.333972 0.000000 0.000000 Mn\n0.164970 0.500000 0.000000 Ni\n0.833920 0.500000 0.000000 Ni\n0.667756 0.000000 0.000000 Ni\n0.997002 0.000000 0.000000 Sb\n0.503189 0.500000 0.000000 Sb\n0.152499 0.230692 0.792272 O\n0.999845 0.249551 0.201638 O\n0.999845 0.750449 0.798362 O\n0.839662 0.226428 0.797641 O\n0.152499 0.769308 0.207728 O\n0.839662 0.773572 0.202359 O\n0.659909 0.728775 0.797559 O\n0.505623 0.742700 0.207044 O\n0.505623 0.257300 0.792956 O\n0.342563 0.717137 0.791572 O\n0.659909 0.271225 0.202441 O\n0.342563 0.282863 0.208428 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"Mn",
"Ni",
"Sb",
"O"
],
"chemical_system": "Mn-Na-Ni-O-Sb",
"density": 4.852102410655626,
"density_atomic": 0.08717308846964532,
"volume": 275.3143248831556,
"volume_molar": 6.908256740378058,
"formula_full": "Na6 Mn1 Ni3 Sb2 O12",
"formula_reduced": "Na6MnNi3(SbO6)2",
"formula_anonymous": "AB2C3D6E12",
"energy": -146.3663863,
"energy_per_atom": -6.098599429166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.8313863,
"band_gap": 1.4660000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9273535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.170000Z",
"spacegroup": 3
},
{
"id": "mp-757299",
"created_at": "2022-09-04T14:40:09.567209Z",
"structure_string": "Co21 Cu3 O32\n1.0\n4.073769 -4.073769 0.000000\n-4.073769 0.000000 -4.073769\n12.209167 12.209167 -8.135399\nCo Cu O\n21 3 32\ndirect\n0.218855 0.937609 0.156464 Co\n0.343749 0.687497 0.031246 Co\n0.718754 0.937609 0.156464 Co\n0.218855 0.437710 0.156464 Co\n0.437788 0.875577 0.313365 Co\n0.093771 0.187543 0.281314 Co\n0.749681 0.499362 0.249043 Co\n0.968601 0.937204 0.406074 Co\n0.468870 0.437472 0.406074 Co\n0.218611 0.937435 0.656259 Co\n0.187350 0.374702 0.562052 Co\n0.843706 0.687411 0.531117 Co\n0.968601 0.437472 0.406074 Co\n0.718824 0.937435 0.656259 Co\n0.249990 0.499980 0.749970 Co\n0.468813 0.937625 0.906189 Co\n0.718824 0.437648 0.656259 Co\n0.937689 0.875378 0.813067 Co\n0.468813 0.437376 0.906189 Co\n0.593699 0.187396 0.781095 Co\n0.968564 0.437376 0.906189 Co\n0.000245 0.000490 0.000735 Cu\n0.687429 0.374858 0.062287 Cu\n0.500050 0.000099 0.500148 Cu\n0.070311 0.583945 0.097578 O\n0.513634 0.583945 0.097578 O\n0.403130 0.806259 0.209389 O\n0.034973 0.069948 0.104921 O\n0.117302 0.791092 0.464883 O\n0.923183 0.846367 0.215745 O\n0.369377 0.292560 0.215745 O\n0.264380 0.528761 0.346951 O\n0.513634 0.027267 0.097578 O\n0.264380 0.082571 0.346951 O\n0.014629 0.582495 0.597124 O\n0.152808 0.305616 0.458424 O\n0.923183 0.292560 0.215745 O\n0.673790 0.791092 0.464883 O\n0.784373 0.568744 0.353117 O\n0.673790 0.347581 0.464883 O\n0.422882 0.845763 0.715526 O\n0.818190 0.082571 0.346951 O\n0.014629 0.029259 0.597124 O\n0.567866 0.582495 0.597124 O\n0.902996 0.805992 0.708988 O\n0.534883 0.069767 0.604650 O\n0.284513 0.569026 0.853539 O\n0.422882 0.292645 0.715526 O\n0.173752 0.791251 0.965003 O\n0.869763 0.292645 0.715526 O\n0.617499 0.791251 0.965003 O\n0.173752 0.347504 0.965003 O\n0.764320 0.528642 0.846770 O\n0.318129 0.082449 0.846770 O\n0.652612 0.305223 0.957835 O\n0.764320 0.082449 0.846770 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-O",
"density": 5.963559551620096,
"density_atomic": 0.1036559966705632,
"volume": 540.2485316694001,
"volume_molar": 5.809736969815082,
"formula_full": "Co21 Cu3 O32",
"formula_reduced": "Co21Cu3O32",
"formula_anonymous": "A3B21C32",
"energy": -392.707298,
"energy_per_atom": -7.0126303214285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.325298,
"band_gap": 0.0170000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0035517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.901000Z",
"spacegroup": 160
},
{
"id": "mp-26199",
"created_at": "2022-09-04T14:40:09.704641Z",
"structure_string": "Li2 V2 P8 O24\n1.0\n4.220910 5.983350 0.000000\n-4.220910 5.983350 0.000000\n0.000000 4.681767 8.822185\nLi V P O\n2 2 8 24\ndirect\n0.032395 0.967605 0.750000 Li\n0.967605 0.032395 0.250000 Li\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.696948 0.682563 0.303600 P\n0.259795 0.728856 0.471818 P\n0.303052 0.317437 0.696400 P\n0.271144 0.740205 0.028182 P\n0.682563 0.696948 0.803600 P\n0.740205 0.271144 0.528182 P\n0.728856 0.259795 0.971818 P\n0.317437 0.303052 0.196400 P\n0.653963 0.807568 0.649957 O\n0.315567 0.808644 0.569150 O\n0.466469 0.674768 0.339456 O\n0.091905 0.846886 0.406786 O\n0.872528 0.702979 0.827437 O\n0.808644 0.315567 0.069150 O\n0.218741 0.505591 0.569765 O\n0.153114 0.908095 0.093214 O\n0.494409 0.781259 0.930235 O\n0.325232 0.533531 0.160544 O\n0.807568 0.653963 0.149957 O\n0.297021 0.127472 0.672563 O\n0.702979 0.872528 0.327437 O\n0.346037 0.192432 0.350043 O\n0.674768 0.466469 0.839456 O\n0.505591 0.218741 0.069765 O\n0.192432 0.346037 0.850043 O\n0.781259 0.494409 0.430235 O\n0.191356 0.684433 0.930850 O\n0.127472 0.297021 0.172563 O\n0.908095 0.153114 0.593214 O\n0.533531 0.325232 0.660544 O\n0.684433 0.191356 0.430850 O\n0.846886 0.091905 0.906786 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.7856546997344673,
"density_atomic": 0.08078781168975133,
"volume": 445.61177295221785,
"volume_molar": 7.454268947309491,
"formula_full": "Li2 V2 P8 O24",
"formula_reduced": "LiV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -279.69964429,
"energy_per_atom": -7.76943456361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.81164429,
"band_gap": 2.2775,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.333000Z",
"spacegroup": 15
},
{
"id": "mp-865206",
"created_at": "2022-09-04T14:40:09.708179Z",
"structure_string": "Tm1 Cd1 Rh2\n1.0\n0.000000 3.302106 3.302106\n3.302106 0.000000 3.302106\n3.302106 3.302106 0.000000\nTm Cd Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Cd",
"Rh"
],
"chemical_system": "Cd-Rh-Tm",
"density": 11.23347993495012,
"density_atomic": 0.055546533968053924,
"volume": 72.01169387635403,
"volume_molar": 10.841613922235851,
"formula_full": "Tm1 Cd1 Rh2",
"formula_reduced": "TmCdRh2",
"formula_anonymous": "ABC2",
"energy": -22.58689844,
"energy_per_atom": -5.64672461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.58689844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.022000Z",
"spacegroup": 225
},
{
"id": "mp-1186301",
"created_at": "2022-09-04T14:40:09.715496Z",
"structure_string": "Nd1 Dy3\n1.0\n-2.529988 2.529988 5.064608\n2.529988 -2.529988 5.064608\n2.529988 2.529988 -5.064608\nNd Dy\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.500000 Dy\n0.250000 0.750000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Dy"
],
"chemical_system": "Dy-Nd",
"density": 8.089954851553209,
"density_atomic": 0.030847305941308016,
"volume": 129.67096729972616,
"volume_molar": 19.5224204391077,
"formula_full": "Nd1 Dy3",
"formula_reduced": "NdDy3",
"formula_anonymous": "AB3",
"energy": -18.49570695,
"energy_per_atom": -4.6239267375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.49570695,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.587000Z",
"spacegroup": 139
},
{
"id": "mp-977454",
"created_at": "2022-09-04T14:40:10.401954Z",
"structure_string": "Hg1 Pd2 Au1\n1.0\n0.000000 3.269087 3.269087\n3.269087 0.000000 3.269087\n3.269087 3.269087 0.000000\nHg Pd Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hg",
"Pd",
"Au"
],
"chemical_system": "Au-Hg-Pd",
"density": 14.50613616879541,
"density_atomic": 0.05724671360163044,
"volume": 69.87300664690167,
"volume_molar": 10.519627033801438,
"formula_full": "Hg1 Pd2 Au1",
"formula_reduced": "HgPd2Au",
"formula_anonymous": "ABC2",
"energy": -14.58163411,
"energy_per_atom": -3.6454085275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.58163411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.339000Z",
"spacegroup": 225
},
{
"id": "mp-680059",
"created_at": "2022-09-04T14:40:09.547194Z",
"structure_string": "Re12 S28 Cl28\n1.0\n4.870487 -8.435931 0.000000\n4.870487 8.435931 0.000000\n0.000000 0.000000 22.763686\nRe S Cl\n12 28 28\ndirect\n0.856243 0.031466 0.571989 Re\n0.175224 0.143757 0.571989 Re\n0.637251 0.478857 0.334962 Re\n0.143757 0.175224 0.071989 Re\n0.968534 0.824776 0.571989 Re\n0.031466 0.856243 0.071989 Re\n0.824776 0.968534 0.071989 Re\n0.521143 0.158395 0.334962 Re\n0.362749 0.841605 0.834962 Re\n0.841605 0.362749 0.334962 Re\n0.478857 0.637251 0.834962 Re\n0.158395 0.521143 0.834962 Re\n0.741264 0.684882 0.065909 S\n0.072412 0.718726 0.842297 S\n0.927588 0.646314 0.342297 S\n0.299103 0.465186 0.762793 S\n0.718726 0.072412 0.342297 S\n0.165293 0.963292 0.645101 S\n0.666667 0.333333 0.413120 S\n0.036708 0.202001 0.645101 S\n0.833917 0.534814 0.262793 S\n0.963292 0.165293 0.145101 S\n0.465186 0.299103 0.262793 S\n0.315118 0.056382 0.065909 S\n0.834707 0.797999 0.145101 S\n0.000000 0.000000 0.995026 S\n0.333333 0.666667 0.913120 S\n0.353686 0.281274 0.342297 S\n0.700897 0.166083 0.262793 S\n0.281274 0.353686 0.842297 S\n0.646314 0.927588 0.842297 S\n0.684882 0.741264 0.565909 S\n0.202001 0.036708 0.145101 S\n0.534814 0.833917 0.762793 S\n0.000000 0.000000 0.495026 S\n0.166083 0.700897 0.762793 S\n0.797999 0.834707 0.645101 S\n0.258736 0.943618 0.565909 S\n0.056382 0.315118 0.565909 S\n0.943618 0.258736 0.065909 S\n0.659223 0.949798 0.991393 Cl\n0.675228 0.082311 0.625571 Cl\n0.386362 0.023096 0.908927 Cl\n0.613638 0.636735 0.408927 Cl\n0.709424 0.050202 0.491393 Cl\n0.592917 0.917689 0.125571 Cl\n0.933775 0.347098 0.773218 Cl\n0.413322 0.066225 0.773218 Cl\n0.023096 0.386362 0.408927 Cl\n0.000000 0.000000 0.733639 Cl\n0.050202 0.709424 0.991393 Cl\n0.347098 0.933775 0.273218 Cl\n0.407083 0.324772 0.625571 Cl\n0.636735 0.613638 0.908927 Cl\n0.290576 0.340777 0.991393 Cl\n0.586678 0.652902 0.273218 Cl\n0.917689 0.592917 0.625571 Cl\n0.666667 0.333333 0.174744 Cl\n0.324772 0.407083 0.125571 Cl\n0.000000 0.000000 0.233639 Cl\n0.949798 0.659223 0.491393 Cl\n0.363265 0.976904 0.408927 Cl\n0.082311 0.675228 0.125571 Cl\n0.340777 0.290576 0.491393 Cl\n0.066225 0.413322 0.273218 Cl\n0.976904 0.363265 0.908927 Cl\n0.652902 0.586678 0.773218 Cl\n0.333333 0.666667 0.674744 Cl\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Re",
"S",
"Cl"
],
"chemical_system": "Cl-Re-S",
"density": 3.6617930627365394,
"density_atomic": 0.03635221877125432,
"volume": 1870.587334101634,
"volume_molar": 16.5660885732841,
"formula_full": "Re12 S28 Cl28",
"formula_reduced": "Re3(SCl)7",
"formula_anonymous": "A3B7C7",
"energy": -381.53140042,
"energy_per_atom": -5.610755888529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.25540042,
"band_gap": 1.6775000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0420307,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.421000Z",
"spacegroup": 159
},
{
"id": "mp-23574",
"created_at": "2022-09-04T14:40:09.553758Z",
"structure_string": "Sb4 P4 Cl32 O4\n1.0\n8.553649 0.000000 0.000000\n0.000000 9.348712 0.000000\n0.000000 0.000000 17.355109\nSb P Cl O\n4 4 32 4\ndirect\n0.250000 0.421516 0.354001 Sb\n0.750000 0.578484 0.645999 Sb\n0.750000 0.921516 0.145999 Sb\n0.250000 0.078484 0.854001 Sb\n0.250000 0.717293 0.923797 P\n0.750000 0.282707 0.076203 P\n0.750000 0.217293 0.576203 P\n0.250000 0.782707 0.423797 P\n0.564726 0.136232 0.628912 Cl\n0.935274 0.363768 0.128912 Cl\n0.435274 0.636232 0.871088 Cl\n0.064726 0.863768 0.371088 Cl\n0.250000 0.922792 0.743978 Cl\n0.750000 0.077208 0.256022 Cl\n0.750000 0.422792 0.756022 Cl\n0.250000 0.577208 0.243978 Cl\n0.250000 0.198914 0.974591 Cl\n0.750000 0.801086 0.025409 Cl\n0.750000 0.698914 0.525409 Cl\n0.250000 0.301086 0.474591 Cl\n0.250000 0.287814 0.778139 Cl\n0.750000 0.712186 0.221861 Cl\n0.750000 0.787814 0.721861 Cl\n0.250000 0.212186 0.278139 Cl\n0.973955 0.056884 0.860684 Cl\n0.473955 0.943116 0.139316 Cl\n0.026045 0.556884 0.639316 Cl\n0.526045 0.443116 0.360684 Cl\n0.026045 0.943116 0.139316 Cl\n0.526045 0.056884 0.860684 Cl\n0.973955 0.443116 0.360684 Cl\n0.473955 0.556884 0.639316 Cl\n0.250000 0.863253 0.529537 Cl\n0.750000 0.136747 0.470463 Cl\n0.750000 0.363253 0.970463 Cl\n0.250000 0.636747 0.029537 Cl\n0.064726 0.636232 0.871088 Cl\n0.564726 0.363768 0.128912 Cl\n0.935274 0.136232 0.628912 Cl\n0.435274 0.863768 0.371088 Cl\n0.250000 0.877344 0.927527 O\n0.250000 0.622656 0.427527 O\n0.750000 0.377344 0.572473 O\n0.750000 0.122656 0.072473 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sb",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-O-P-Sb",
"density": 2.1650105050786497,
"density_atomic": 0.03170458880512822,
"volume": 1387.8117224747918,
"volume_molar": 18.994539866184663,
"formula_full": "Sb4 P4 Cl32 O4",
"formula_reduced": "SbPCl8O",
"formula_anonymous": "ABCD8",
"energy": -177.69039469,
"energy_per_atom": -4.038418061136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.29439469,
"band_gap": 1.8685,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.068375,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.400000Z",
"spacegroup": 62
},
{
"id": "mp-760059",
"created_at": "2022-09-04T14:40:09.638978Z",
"structure_string": "Bi20 O28 F4\n1.0\n12.525405 0.000000 0.000000\n0.000000 6.921693 0.000000\n0.000000 6.361131 11.901589\nBi O F\n20 28 4\ndirect\n0.249350 0.991114 0.429847 Bi\n0.277433 0.649372 0.766594 Bi\n0.234840 0.327582 0.080631 Bi\n0.521950 0.314627 0.916854 Bi\n0.490361 0.624147 0.608487 Bi\n0.990361 0.375853 0.891513 Bi\n0.021950 0.685373 0.583146 Bi\n0.734840 0.672418 0.419369 Bi\n0.777433 0.350628 0.733406 Bi\n0.749350 0.008886 0.070153 Bi\n0.250650 0.991114 0.929847 Bi\n0.222567 0.649372 0.266594 Bi\n0.265160 0.327582 0.580631 Bi\n0.978050 0.314627 0.416854 Bi\n0.009639 0.624147 0.108487 Bi\n0.509639 0.375853 0.391513 Bi\n0.478050 0.685373 0.083146 Bi\n0.765160 0.672418 0.919369 Bi\n0.722567 0.350628 0.233406 Bi\n0.750650 0.008886 0.570153 Bi\n0.104910 0.000019 0.507171 O\n0.898136 0.478539 0.001642 O\n0.343880 0.884040 0.576188 O\n0.666492 0.385727 0.993272 O\n0.857507 0.578918 0.778360 O\n0.103600 0.617879 0.736498 O\n0.741754 0.677527 0.581876 O\n0.241754 0.322473 0.918124 O\n0.603600 0.382121 0.763502 O\n0.357507 0.421082 0.721640 O\n0.166492 0.614273 0.506728 O\n0.843880 0.115960 0.923812 O\n0.398136 0.521461 0.498358 O\n0.604910 0.999981 0.992829 O\n0.395090 0.000019 0.007171 O\n0.601864 0.478539 0.501642 O\n0.156120 0.884040 0.076188 O\n0.833508 0.385727 0.493272 O\n0.642493 0.578918 0.278360 O\n0.396400 0.617879 0.236498 O\n0.758246 0.677527 0.081876 O\n0.258246 0.322473 0.418124 O\n0.896400 0.382121 0.263502 O\n0.142493 0.421082 0.221640 O\n0.333508 0.614273 0.006728 O\n0.656120 0.115960 0.423812 O\n0.101864 0.521461 0.998358 O\n0.895090 0.999981 0.492829 O\n0.521985 0.286672 0.226946 F\n0.021985 0.713328 0.273054 F\n0.978015 0.286672 0.726946 F\n0.478015 0.713328 0.773054 F\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-O",
"density": 7.569531801940089,
"density_atomic": 0.050395793146849256,
"volume": 1031.8321580628012,
"volume_molar": 11.949689416439918,
"formula_full": "Bi20 O28 F4",
"formula_reduced": "Bi5O7F",
"formula_anonymous": "AB5C7",
"energy": -312.48269542,
"energy_per_atom": -6.00928260423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.39869542,
"band_gap": 2.6089,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.561000Z",
"spacegroup": 14
}
]
}