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=12121",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12119",
"results": [
{
"id": "mp-1225734",
"created_at": "2022-09-04T14:44:25.689294Z",
"structure_string": "Dy4 Co1 Sn8\n1.0\n0.000000 0.000000 4.378251\n4.449534 0.000000 0.000000\n0.000000 16.742070 0.000000\nDy Co Sn\n4 1 8\ndirect\n0.250000 0.000000 0.098218 Dy\n0.250000 0.500000 0.601324 Dy\n0.750000 0.500000 0.395800 Dy\n0.750000 0.000000 0.899682 Dy\n0.250000 0.000000 0.306596 Co\n0.250000 0.000000 0.452958 Sn\n0.250000 0.500000 0.937732 Sn\n0.750000 0.500000 0.062215 Sn\n0.750000 0.000000 0.571561 Sn\n0.250000 0.500000 0.236946 Sn\n0.250000 0.000000 0.746023 Sn\n0.750000 0.000000 0.237347 Sn\n0.750000 0.500000 0.753599 Sn\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Dy",
"Co",
"Sn"
],
"chemical_system": "Co-Dy-Sn",
"density": 8.444420957194943,
"density_atomic": 0.039858322214809394,
"volume": 326.1552237432071,
"volume_molar": 15.10886666916067,
"formula_full": "Dy4 Co1 Sn8",
"formula_reduced": "Dy4CoSn8",
"formula_anonymous": "AB4C8",
"energy": -64.52016397,
"energy_per_atom": -4.963089536153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.52016397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.731000Z",
"spacegroup": 25
},
{
"id": "mp-734003",
"created_at": "2022-09-04T14:44:25.376982Z",
"structure_string": "Li16 P24 N8 O72\n1.0\n10.713356 0.000000 0.000000\n0.000000 12.464902 0.000000\n0.000000 0.000000 13.241536\nLi P N O\n16 24 8 72\ndirect\n0.082597 0.667492 0.181175 Li\n0.917403 0.167492 0.318825 Li\n0.417403 0.332508 0.681175 Li\n0.582597 0.832508 0.818825 Li\n0.917403 0.332508 0.818825 Li\n0.082597 0.832508 0.681175 Li\n0.582597 0.667492 0.318825 Li\n0.417403 0.167492 0.181175 Li\n0.406654 0.832685 0.323075 Li\n0.593346 0.332685 0.176925 Li\n0.093346 0.167315 0.823075 Li\n0.906654 0.667315 0.676925 Li\n0.593346 0.167315 0.676925 Li\n0.406654 0.667315 0.823075 Li\n0.906654 0.832685 0.176925 Li\n0.093346 0.332685 0.323075 Li\n0.311821 0.411335 0.195175 P\n0.688179 0.911335 0.304825 P\n0.188179 0.588665 0.695175 P\n0.811821 0.088665 0.804825 P\n0.688179 0.588665 0.804825 P\n0.311821 0.088665 0.695175 P\n0.811821 0.411335 0.304825 P\n0.188179 0.911335 0.195175 P\n0.255403 0.547597 0.014777 P\n0.744597 0.047597 0.485223 P\n0.244597 0.452403 0.514777 P\n0.755403 0.952403 0.985223 P\n0.744597 0.452403 0.985223 P\n0.255403 0.952403 0.514777 P\n0.755403 0.547597 0.485223 P\n0.244597 0.047597 0.014777 P\n0.297132 0.592369 0.340609 P\n0.702868 0.092369 0.159391 P\n0.202868 0.407631 0.840609 P\n0.797132 0.907631 0.659391 P\n0.702868 0.407631 0.659391 P\n0.297132 0.907631 0.840609 P\n0.797132 0.592369 0.159391 P\n0.202868 0.092369 0.340609 P\n0.995224 0.758261 0.428429 N\n0.004776 0.258261 0.071571 N\n0.504776 0.241739 0.928429 N\n0.495224 0.741739 0.571571 N\n0.004776 0.241739 0.571571 N\n0.995224 0.741739 0.928429 N\n0.495224 0.758261 0.071571 N\n0.504776 0.258261 0.428429 N\n0.089138 0.827157 0.183566 O\n0.910862 0.327157 0.316434 O\n0.410862 0.172843 0.683566 O\n0.589138 0.672843 0.816434 O\n0.910862 0.172843 0.816434 O\n0.089138 0.672843 0.683566 O\n0.589138 0.827157 0.316434 O\n0.410862 0.327157 0.183566 O\n0.321762 0.878331 0.199499 O\n0.678238 0.378331 0.300501 O\n0.178238 0.121669 0.699499 O\n0.821762 0.621669 0.800501 O\n0.678238 0.121669 0.800501 O\n0.321762 0.621669 0.699499 O\n0.821762 0.878331 0.300501 O\n0.178238 0.378331 0.199499 O\n0.164738 0.000801 0.107613 O\n0.835262 0.500801 0.392387 O\n0.335262 0.999199 0.607613 O\n0.664738 0.499199 0.892387 O\n0.835262 0.999199 0.892387 O\n0.164738 0.499199 0.607613 O\n0.664738 0.000801 0.392387 O\n0.335262 0.500801 0.107613 O\n0.150843 0.979979 0.294619 O\n0.849157 0.479979 0.205381 O\n0.349157 0.020021 0.794619 O\n0.650843 0.520021 0.705381 O\n0.849157 0.020021 0.705381 O\n0.150843 0.520021 0.794619 O\n0.650843 0.979979 0.205381 O\n0.349157 0.479979 0.294619 O\n0.342473 0.890080 0.448678 O\n0.657527 0.390080 0.051322 O\n0.157527 0.109920 0.948678 O\n0.842473 0.609920 0.551322 O\n0.657527 0.109920 0.551322 O\n0.342473 0.609920 0.948678 O\n0.842473 0.890080 0.051322 O\n0.157527 0.390080 0.448678 O\n0.142579 0.605918 0.054398 O\n0.857421 0.105918 0.445602 O\n0.357421 0.394082 0.554398 O\n0.642579 0.894082 0.945602 O\n0.857421 0.394082 0.945602 O\n0.142579 0.894082 0.554398 O\n0.642579 0.605918 0.445602 O\n0.357421 0.105918 0.054398 O\n0.288986 0.561813 0.459498 O\n0.711014 0.061813 0.040502 O\n0.211014 0.438187 0.959498 O\n0.788986 0.938187 0.540502 O\n0.711014 0.438187 0.540502 O\n0.288986 0.938187 0.959498 O\n0.788986 0.561813 0.040502 O\n0.211014 0.061813 0.459498 O\n0.169894 0.618269 0.301434 O\n0.830106 0.118269 0.198566 O\n0.330106 0.381731 0.801434 O\n0.669894 0.881731 0.698566 O\n0.830106 0.381731 0.698566 O\n0.169894 0.881731 0.801434 O\n0.669894 0.618269 0.198566 O\n0.330106 0.118269 0.301434 O\n0.398248 0.674350 0.329317 O\n0.601752 0.174350 0.170683 O\n0.101752 0.325650 0.829317 O\n0.898248 0.825650 0.670683 O\n0.601752 0.325650 0.670683 O\n0.398248 0.825650 0.829317 O\n0.898248 0.674350 0.170683 O\n0.101752 0.174350 0.329317 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Li",
"P",
"N",
"O"
],
"chemical_system": "Li-N-O-P",
"density": 1.989352829850704,
"density_atomic": 0.06786228449309424,
"volume": 1768.287066908444,
"volume_molar": 8.874061350841824,
"formula_full": "Li16 P24 N8 O72",
"formula_reduced": "Li2P3NO9",
"formula_anonymous": "AB2C3D9",
"energy": -822.14279248,
"energy_per_atom": -6.851189937333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -772.67879248,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.806619,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.624000Z",
"spacegroup": 61
},
{
"id": "mp-707535",
"created_at": "2022-09-04T14:44:25.394626Z",
"structure_string": "H16 C4 N16 O8\n1.0\n4.403921 0.000000 0.000000\n1.604282 9.433171 0.000000\n1.821468 0.850319 10.784709\nH C N O\n16 4 16 8\ndirect\n0.389223 0.523191 0.324065 H\n0.610777 0.476809 0.675935 H\n0.266401 0.381660 0.425067 H\n0.733599 0.618340 0.574933 H\n0.591080 0.111816 0.228252 H\n0.408920 0.888184 0.771748 H\n0.445231 0.152032 0.379874 H\n0.554769 0.847968 0.620126 H\n0.173894 0.143644 0.014298 H\n0.826106 0.856356 0.985702 H\n0.030519 0.144332 0.171827 H\n0.969481 0.855668 0.828173 H\n0.030624 0.327194 0.877691 H\n0.969376 0.672806 0.122309 H\n0.690199 0.451950 0.916949 H\n0.309801 0.548050 0.083051 H\n0.514118 0.325728 0.256956 C\n0.485882 0.674273 0.743044 C\n0.824580 0.309531 0.059169 C\n0.175420 0.690469 0.940831 C\n0.021904 0.833405 0.396308 N\n0.978096 0.166595 0.603692 N\n0.378987 0.417241 0.342249 N\n0.621013 0.582759 0.657751 N\n0.528676 0.186228 0.291487 N\n0.471324 0.813772 0.708513 N\n0.613765 0.381344 0.142695 N\n0.386235 0.618656 0.857305 N\n0.023858 0.190798 0.084834 N\n0.976142 0.809202 0.915166 N\n0.843903 0.363455 0.940612 N\n0.156097 0.636545 0.059388 N\n0.160033 0.909030 0.292690 N\n0.839967 0.090970 0.707310 N\n0.431349 0.842944 0.230002 N\n0.568651 0.157056 0.769998 N\n0.128837 0.713101 0.439612 O\n0.871163 0.286899 0.560388 O\n0.770007 0.902582 0.443561 O\n0.229993 0.097418 0.556439 O\n0.558958 0.717842 0.251236 O\n0.441042 0.282158 0.748764 O\n0.546695 0.924127 0.142256 O\n0.453305 0.075873 0.857744 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.5428399978258491,
"density_atomic": 0.09820803428356228,
"volume": 448.0285174322501,
"volume_molar": 6.132024537434373,
"formula_full": "H16 C4 N16 O8",
"formula_reduced": "H4C(N2O)2",
"formula_anonymous": "AB2C4D4",
"energy": -285.14334963,
"energy_per_atom": -6.480530673409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.87134963,
"band_gap": 2.3823,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007975,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.713000Z",
"spacegroup": 2
},
{
"id": "mp-725947",
"created_at": "2022-09-04T14:44:25.395517Z",
"structure_string": "Sn4 P4 Cl4 O8\n1.0\n5.635609 0.000000 0.000000\n0.000000 8.022830 0.000000\n0.000000 0.000000 10.302218\nSn P Cl O\n4 4 4 8\ndirect\n0.250000 0.608873 0.347689 Sn\n0.250000 0.108873 0.152311 Sn\n0.750000 0.391127 0.652311 Sn\n0.750000 0.891127 0.847689 Sn\n0.750000 0.546029 0.138216 P\n0.750000 0.046029 0.361784 P\n0.250000 0.453971 0.861784 P\n0.250000 0.953971 0.638216 P\n0.250000 0.333222 0.475201 Cl\n0.250000 0.833222 0.024799 Cl\n0.750000 0.666778 0.524799 Cl\n0.750000 0.166778 0.975201 Cl\n0.524878 0.503872 0.215132 O\n0.975122 0.003872 0.284868 O\n0.024878 0.496128 0.784868 O\n0.475122 0.996128 0.715132 O\n0.475122 0.496128 0.784868 O\n0.024878 0.996128 0.715132 O\n0.975122 0.503872 0.215132 O\n0.524878 0.003872 0.284868 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sn",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-O-P-Sn",
"density": 3.0962845559630607,
"density_atomic": 0.042936912921402066,
"volume": 465.7996730368318,
"volume_molar": 14.025555984948888,
"formula_full": "Sn4 P4 Cl4 O8",
"formula_reduced": "SnPClO2",
"formula_anonymous": "ABCD2",
"energy": -118.87003431,
"energy_per_atom": -5.9435017155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.91803431,
"band_gap": 2.6142000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000657,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.789000Z",
"spacegroup": 62
},
{
"id": "mp-1221436",
"created_at": "2022-09-04T14:44:25.405407Z",
"structure_string": "Mo1 Cl6\n1.0\n3.223050 -5.582487 0.000000\n3.223050 5.582487 0.000000\n0.000000 0.000000 5.855089\nMo Cl\n1 6\ndirect\n0.000000 0.000000 0.500000 Mo\n0.292916 0.292916 0.273106 Cl\n0.000000 0.707084 0.273106 Cl\n0.707084 0.000000 0.273106 Cl\n0.000000 0.292916 0.726894 Cl\n0.292916 0.000000 0.726894 Cl\n0.707084 0.707084 0.726894 Cl\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Mo",
"Cl"
],
"chemical_system": "Cl-Mo",
"density": 2.4325869656413004,
"density_atomic": 0.03322307144531162,
"volume": 210.69695532282964,
"volume_molar": 18.12638175225016,
"formula_full": "Mo1 Cl6",
"formula_reduced": "MoCl6",
"formula_anonymous": "AB6",
"energy": -30.71437209,
"energy_per_atom": -4.387767441428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.03037209,
"band_gap": 1.0941999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.950000Z",
"spacegroup": 162
},
{
"id": "mp-1179412",
"created_at": "2022-09-04T14:44:25.411762Z",
"structure_string": "Sr4 H24 C8 O24\n1.0\n7.547001 0.000000 0.000000\n0.000000 8.137052 0.000000\n0.000000 0.000000 11.658131\nSr H C O\n4 24 8 24\ndirect\n0.463707 0.235317 0.538043 Sr\n0.536293 0.735317 0.961957 Sr\n0.036293 0.764683 0.038043 Sr\n0.963707 0.264683 0.461957 Sr\n0.286104 0.350989 0.169616 H\n0.502285 0.621429 0.506803 H\n0.274534 0.183476 0.961057 H\n0.568680 0.365070 0.270866 H\n0.213896 0.649011 0.669615 H\n0.786104 0.149011 0.830385 H\n0.859670 0.643062 0.726271 H\n0.628220 0.603372 0.310812 H\n0.359670 0.856938 0.273729 H\n0.725466 0.683476 0.538943 H\n0.225466 0.816524 0.461057 H\n0.140330 0.143062 0.773729 H\n0.871780 0.396628 0.810812 H\n0.640330 0.356938 0.226271 H\n0.713896 0.850989 0.330384 H\n0.128220 0.896628 0.689188 H\n0.774534 0.316524 0.038943 H\n0.931320 0.634930 0.770866 H\n0.431320 0.865070 0.229134 H\n0.371780 0.103372 0.189188 H\n0.497715 0.121429 0.993197 H\n0.997715 0.378571 0.006803 H\n0.068680 0.134930 0.729134 H\n0.002285 0.878571 0.493197 H\n0.356003 0.103719 0.017018 C\n0.643997 0.603719 0.482982 C\n0.856003 0.396281 0.982982 C\n0.175710 0.551005 0.253350 C\n0.143997 0.896281 0.517018 C\n0.675710 0.948995 0.746650 C\n0.324290 0.448995 0.753350 C\n0.824290 0.051005 0.246650 C\n0.318312 0.508686 0.861136 O\n0.193764 0.056461 0.518020 O\n0.262012 0.327495 0.374354 O\n0.098051 0.684786 0.241609 O\n0.598051 0.815214 0.758391 O\n0.165879 0.817441 0.631578 O\n0.181688 0.491314 0.361136 O\n0.693764 0.443539 0.481980 O\n0.818312 0.991314 0.138864 O\n0.681688 0.008686 0.638864 O\n0.247605 0.523088 0.666488 O\n0.737988 0.827495 0.125646 O\n0.306236 0.943539 0.018020 O\n0.665879 0.682559 0.368422 O\n0.752395 0.023089 0.833512 O\n0.762012 0.172505 0.625646 O\n0.237988 0.672505 0.874354 O\n0.901949 0.184786 0.258391 O\n0.747605 0.976912 0.333512 O\n0.334121 0.182559 0.131578 O\n0.834121 0.317441 0.868422 O\n0.806236 0.556461 0.981980 O\n0.401949 0.315214 0.741609 O\n0.252395 0.476911 0.166488 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Sr",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sr",
"density": 1.9825017995710246,
"density_atomic": 0.08380710144380343,
"volume": 715.9297835903893,
"volume_molar": 7.185716551762771,
"formula_full": "Sr4 H24 C8 O24",
"formula_reduced": "SrH6(CO3)2",
"formula_anonymous": "AB2C6D6",
"energy": -352.11686538,
"energy_per_atom": -5.8686144229999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.62886538,
"band_gap": 3.6592,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0034139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.903000Z",
"spacegroup": 19
},
{
"id": "mp-705846",
"created_at": "2022-09-04T14:44:25.491036Z",
"structure_string": "Cu2 H32 Cl4 O32\n1.0\n12.706984 0.000000 0.000000\n0.000000 6.454584 0.000000\n0.000000 2.642641 9.010449\nCu H Cl O\n2 32 4 32\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.558978 0.315926 0.597921 H\n0.058978 0.684074 0.902079 H\n0.441022 0.684074 0.402079 H\n0.941022 0.315926 0.097921 H\n0.636830 0.313706 0.467083 H\n0.136830 0.686294 0.032917 H\n0.363170 0.686294 0.532917 H\n0.863170 0.313706 0.967083 H\n0.404205 0.954294 0.764319 H\n0.904205 0.045706 0.735681 H\n0.595795 0.045706 0.235681 H\n0.095795 0.954294 0.264319 H\n0.320470 0.012382 0.634687 H\n0.820470 0.987618 0.865313 H\n0.679530 0.987618 0.365313 H\n0.179530 0.012382 0.134687 H\n0.628349 0.895714 0.749948 H\n0.128349 0.104286 0.750052 H\n0.371651 0.104286 0.250052 H\n0.871651 0.895714 0.249948 H\n0.597630 0.678482 0.713521 H\n0.097630 0.321518 0.786479 H\n0.402370 0.321518 0.286479 H\n0.902370 0.678482 0.213521 H\n0.081283 0.368857 0.338812 H\n0.581283 0.631143 0.161188 H\n0.918717 0.631143 0.661188 H\n0.418717 0.368857 0.838812 H\n0.197175 0.402777 0.287409 H\n0.697175 0.597223 0.212591 H\n0.802825 0.597223 0.712591 H\n0.302825 0.402777 0.787409 H\n0.860033 0.256173 0.409036 Cl\n0.360033 0.743827 0.090964 Cl\n0.139967 0.743827 0.590964 Cl\n0.639967 0.256173 0.909036 Cl\n0.769301 0.394810 0.412506 O\n0.269301 0.605190 0.087494 O\n0.230699 0.605190 0.587494 O\n0.730699 0.394810 0.912506 O\n0.927824 0.369342 0.281488 O\n0.427824 0.630658 0.218512 O\n0.072176 0.630658 0.718512 O\n0.572176 0.369342 0.781488 O\n0.921808 0.217290 0.543074 O\n0.421808 0.782710 0.956926 O\n0.078192 0.782710 0.456926 O\n0.578192 0.217290 0.043074 O\n0.822886 0.052047 0.386389 O\n0.322886 0.947953 0.113611 O\n0.177114 0.947953 0.613611 O\n0.677114 0.052047 0.886389 O\n0.562453 0.292226 0.498676 O\n0.062453 0.707774 0.001324 O\n0.437547 0.707774 0.501324 O\n0.937547 0.292226 0.998676 O\n0.393544 0.037522 0.659747 O\n0.893544 0.962478 0.840253 O\n0.606456 0.962478 0.340253 O\n0.106456 0.037522 0.159747 O\n0.615885 0.830742 0.668580 O\n0.115885 0.169258 0.831420 O\n0.384115 0.169258 0.331420 O\n0.884115 0.830742 0.168580 O\n0.153449 0.356175 0.375370 O\n0.653449 0.643825 0.124630 O\n0.846551 0.643825 0.624630 O\n0.346551 0.356175 0.875370 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Cu",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-O",
"density": 1.8270761632123862,
"density_atomic": 0.09471982063550652,
"volume": 739.0216697027814,
"volume_molar": 6.35784645662911,
"formula_full": "Cu2 H32 Cl4 O32",
"formula_reduced": "CuH16(ClO8)2",
"formula_anonymous": "AB2C16D16",
"energy": -351.42102611,
"energy_per_atom": -5.020300373,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.43702611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999992,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.211000Z",
"spacegroup": 14
},
{
"id": "mp-775492",
"created_at": "2022-09-04T14:44:25.398221Z",
"structure_string": "Li8 Mn4 V12 O32\n1.0\n8.191294 0.000000 0.000000\n0.000000 8.524247 0.000000\n0.000000 0.000000 8.706416\nLi Mn V O\n8 4 12 32\ndirect\n0.745631 0.747062 0.747628 Li\n0.504601 0.502073 0.500442 Li\n0.495399 0.002073 0.999558 Li\n0.254369 0.247062 0.752372 Li\n0.245631 0.752938 0.252372 Li\n0.004601 0.997927 0.499558 Li\n0.995399 0.497927 0.000442 Li\n0.754369 0.252938 0.247628 Li\n0.626788 0.374539 0.876890 Mn\n0.373212 0.874539 0.623110 Mn\n0.126788 0.125461 0.123110 Mn\n0.873212 0.625461 0.376890 Mn\n0.627473 0.123484 0.620417 V\n0.624178 0.876079 0.368799 V\n0.623227 0.627314 0.122784 V\n0.376773 0.127314 0.377216 V\n0.375822 0.376079 0.131201 V\n0.372527 0.623484 0.879583 V\n0.127473 0.376516 0.379583 V\n0.124178 0.623921 0.631201 V\n0.123227 0.872686 0.877216 V\n0.876773 0.372686 0.622784 V\n0.875822 0.123921 0.868799 V\n0.872527 0.876516 0.120417 V\n0.647920 0.361685 0.631040 O\n0.645222 0.130509 0.862647 O\n0.627182 0.861696 0.139273 O\n0.611543 0.886994 0.604018 O\n0.635462 0.641999 0.359651 O\n0.610815 0.113063 0.378590 O\n0.608225 0.391746 0.122195 O\n0.614777 0.616970 0.895661 O\n0.385223 0.116970 0.604339 O\n0.391775 0.891746 0.377805 O\n0.389185 0.613063 0.121410 O\n0.364538 0.141999 0.140349 O\n0.388457 0.386994 0.895982 O\n0.372818 0.361696 0.360727 O\n0.354778 0.630509 0.637353 O\n0.352080 0.861685 0.868960 O\n0.147920 0.138315 0.368960 O\n0.145222 0.369491 0.137353 O\n0.127182 0.638304 0.860727 O\n0.111543 0.613006 0.395982 O\n0.135462 0.858001 0.640349 O\n0.110815 0.386937 0.621410 O\n0.108225 0.108254 0.877805 O\n0.114777 0.883030 0.104339 O\n0.885223 0.383030 0.395661 O\n0.891775 0.608254 0.622195 O\n0.889185 0.886937 0.878590 O\n0.864538 0.358001 0.859651 O\n0.888457 0.113006 0.104018 O\n0.872818 0.138304 0.639273 O\n0.854778 0.869491 0.362647 O\n0.852080 0.638315 0.131040 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.8201633182999934,
"density_atomic": 0.09211706103869303,
"volume": 607.9221304778455,
"volume_molar": 6.5374868586726285,
"formula_full": "Li8 Mn4 V12 O32",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -454.71734926,
"energy_per_atom": -8.119952665357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.66134926,
"band_gap": 0.7536,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0006305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.967000Z",
"spacegroup": 19
},
{
"id": "mp-1225835",
"created_at": "2022-09-04T14:44:25.405865Z",
"structure_string": "Cu4 S2\n1.0\n3.407927 2.021288 0.000000\n-3.407927 2.021288 0.000000\n0.000000 0.372946 7.287599\nCu S\n4 2\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.014302 0.985698 0.250000 Cu\n0.985698 0.014302 0.750000 Cu\n0.366372 0.633628 0.250000 S\n0.633628 0.366372 0.750000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cu",
"S"
],
"chemical_system": "Cu-S",
"density": 5.2646789626519075,
"density_atomic": 0.05976106193304162,
"volume": 100.3998223244863,
"volume_molar": 10.07703103861745,
"formula_full": "Cu4 S2",
"formula_reduced": "Cu2S",
"formula_anonymous": "AB2",
"energy": -26.2370597,
"energy_per_atom": -4.372843283333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.231059700000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.91e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.867000Z",
"spacegroup": 15
},
{
"id": "mp-9631",
"created_at": "2022-09-04T14:44:25.424977Z",
"structure_string": "Al2 Ag2 O4\n1.0\n1.459370 -2.527702 0.000000\n1.459370 2.527702 0.000000\n0.000000 0.000000 12.394734\nAl Ag O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.666667 0.333333 0.750000 Ag\n0.333333 0.666667 0.250000 Ag\n0.333333 0.666667 0.422605 O\n0.666667 0.333333 0.922605 O\n0.333333 0.666667 0.077395 O\n0.666667 0.333333 0.577395 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Al",
"Ag",
"O"
],
"chemical_system": "Ag-Al-O",
"density": 6.059586749695414,
"density_atomic": 0.08748457654565857,
"volume": 91.44469020576177,
"volume_molar": 6.883659952171135,
"formula_full": "Al2 Ag2 O4",
"formula_reduced": "AlAgO2",
"formula_anonymous": "ABC2",
"energy": -51.40788781,
"energy_per_atom": -6.42598597625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.65988781,
"band_gap": 1.4090999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021136,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.007000Z",
"spacegroup": 194
},
{
"id": "mp-1080177",
"created_at": "2022-09-04T14:44:25.426030Z",
"structure_string": "Pu3 Al3 Ni3\n1.0\n3.233023 -5.599761 0.000000\n3.233023 5.599761 0.000000\n0.000000 0.000000 4.095225\nPu Al Ni\n3 3 3\ndirect\n0.427458 0.000000 0.500000 Pu\n0.000000 0.427458 0.500000 Pu\n0.572542 0.572542 0.500000 Pu\n0.760057 0.000000 0.000000 Al\n0.000000 0.760057 0.000000 Al\n0.239943 0.239943 0.000000 Al\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Pu",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-Pu",
"density": 11.075675852910972,
"density_atomic": 0.060695495360968375,
"volume": 148.28118539069797,
"volume_molar": 9.92189078313821,
"formula_full": "Pu3 Al3 Ni3",
"formula_reduced": "PuAlNi",
"formula_anonymous": "ABC",
"energy": -70.09266943,
"energy_per_atom": -7.7880743811111115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.09266943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6783725,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.367000Z",
"spacegroup": 189
},
{
"id": "mp-781108",
"created_at": "2022-09-04T14:44:25.428648Z",
"structure_string": "Na8 Mn4 As2 C8 O32\n1.0\n5.189775 8.728569 0.315119\n-4.738789 8.778365 0.247405\n-5.189775 2.902125 8.238015\nNa Mn As C O\n8 4 2 8 32\ndirect\n0.088855 0.822290 0.838855 Na\n0.084558 0.250000 0.834558 Na\n0.334558 0.750000 0.584558 Na\n0.338855 0.322290 0.588855 Na\n0.661145 0.677710 0.411145 Na\n0.665442 0.250000 0.415442 Na\n0.915442 0.750000 0.165441 Na\n0.911145 0.177710 0.161145 Na\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.125000 0.750000 0.375000 As\n0.875000 0.250000 0.625000 As\n0.359947 0.928508 0.776722 C\n0.276722 0.428508 0.859947 C\n0.711546 0.928508 0.794770 C\n0.705230 0.571492 0.788454 C\n0.294770 0.428508 0.211546 C\n0.288454 0.071492 0.205230 C\n0.723278 0.571492 0.140054 C\n0.640053 0.071492 0.223278 C\n0.353802 0.787858 0.888575 O\n0.056937 0.897382 0.437729 O\n0.369236 0.947544 0.640905 O\n0.140905 0.447544 0.869236 O\n0.683219 0.947544 0.911551 O\n0.300115 0.547655 0.849200 O\n0.045681 0.897382 0.164889 O\n0.062271 0.602618 0.443063 O\n0.396856 0.952345 0.347771 O\n0.588449 0.552456 0.816781 O\n0.388575 0.287858 0.853802 O\n0.335111 0.602618 0.454319 O\n0.858341 0.787858 0.823567 O\n0.676433 0.712142 0.641659 O\n0.349200 0.047656 0.800115 O\n0.152229 0.547655 0.103144 O\n0.847771 0.452344 0.896856 O\n0.650800 0.952345 0.199885 O\n0.323567 0.287858 0.358341 O\n0.141659 0.212142 0.176433 O\n0.664889 0.397382 0.545681 O\n0.611425 0.712142 0.146198 O\n0.411551 0.447544 0.183220 O\n0.603144 0.047656 0.652229 O\n0.937729 0.397382 0.556937 O\n0.954319 0.102618 0.835111 O\n0.699885 0.452344 0.150800 O\n0.316781 0.052456 0.088449 O\n0.859095 0.552456 0.130764 O\n0.630764 0.052456 0.359095 O\n0.943063 0.102618 0.562271 O\n0.646198 0.212142 0.111425 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Mn",
"As",
"C",
"O"
],
"chemical_system": "As-C-Mn-Na-O",
"density": 2.71232599634993,
"density_atomic": 0.07593420451786172,
"volume": 711.1419727495503,
"volume_molar": 7.930735296744215,
"formula_full": "Na8 Mn4 As2 C8 O32",
"formula_reduced": "Na4Mn2As(CO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy": -388.47932232,
"energy_per_atom": -7.194061524444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.82332232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0067151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.920000Z",
"spacegroup": 70
}
]
}