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=-created_at&page=127",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=125",
"results": [
{
"id": "mp-19282",
"created_at": "2022-09-04T14:48:26.849454Z",
"structure_string": "Sr2 Zn1 W1 O6\n1.0\n0.000000 4.035526 4.035526\n4.035526 0.000000 4.035526\n4.035526 4.035526 0.000000\nSr Zn W O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 W\n0.758966 0.758966 0.241034 O\n0.758966 0.241034 0.758966 O\n0.241034 0.758966 0.241034 O\n0.758966 0.241034 0.241034 O\n0.241034 0.241034 0.758966 O\n0.241034 0.758966 0.758966 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Zn",
"W",
"O"
],
"chemical_system": "O-Sr-W-Zn",
"density": 6.575476112390377,
"density_atomic": 0.07607983379844431,
"volume": 131.44087599471703,
"volume_molar": 7.9155545685789095,
"formula_full": "Sr2 Zn1 W1 O6",
"formula_reduced": "Sr2ZnWO6",
"formula_anonymous": "ABC2D6",
"energy": -73.92897414000001,
"energy_per_atom": -7.392897414000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.36897414,
"band_gap": 3.4104000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:21.691000Z",
"spacegroup": 225
},
{
"id": "mp-504937",
"created_at": "2022-09-04T14:48:26.845280Z",
"structure_string": "Sb4 Se36 Cl28\n1.0\n13.070077 0.000000 0.000000\n0.000000 12.543566 0.000000\n0.000000 6.358128 13.786996\nSb Se Cl\n4 36 28\ndirect\n0.832812 0.303681 0.412687 Sb\n0.667188 0.303681 0.912687 Sb\n0.167188 0.696319 0.587313 Sb\n0.332812 0.696319 0.087313 Sb\n0.252413 0.387448 0.425152 Se\n0.763775 0.768854 0.642933 Se\n0.326894 0.043942 0.754610 Se\n0.030798 0.309870 0.113272 Se\n0.736225 0.768854 0.142933 Se\n0.752413 0.612552 0.074848 Se\n0.173106 0.043942 0.254610 Se\n0.382605 0.129359 0.404566 Se\n0.300144 0.088444 0.131273 Se\n0.673106 0.956058 0.245390 Se\n0.940636 0.621584 0.050540 Se\n0.236225 0.231146 0.357067 Se\n0.518298 0.897979 0.330799 Se\n0.481702 0.102021 0.669201 Se\n0.826570 0.710735 0.418638 Se\n0.800144 0.911556 0.368727 Se\n0.530798 0.690130 0.386728 Se\n0.469202 0.309870 0.613272 Se\n0.699856 0.911556 0.868727 Se\n0.673430 0.710735 0.918638 Se\n0.199856 0.088444 0.631273 Se\n0.173430 0.289265 0.581362 Se\n0.326570 0.289265 0.081362 Se\n0.617395 0.870641 0.595434 Se\n0.018298 0.102021 0.169201 Se\n0.747587 0.612552 0.574848 Se\n0.969202 0.690130 0.886728 Se\n0.059364 0.378416 0.949460 Se\n0.440636 0.378416 0.449460 Se\n0.247587 0.387448 0.925152 Se\n0.263775 0.231146 0.857067 Se\n0.981702 0.897979 0.830799 Se\n0.882605 0.870641 0.095434 Se\n0.117395 0.129359 0.904566 Se\n0.559365 0.621584 0.550540 Se\n0.826894 0.956058 0.745390 Se\n0.791507 0.461664 0.852961 Cl\n0.291507 0.538336 0.647039 Cl\n0.799955 0.170314 0.009136 Cl\n0.045783 0.855837 0.526616 Cl\n0.128523 0.643675 0.455627 Cl\n0.207275 0.744416 0.721147 Cl\n0.454217 0.855837 0.026616 Cl\n0.495230 0.212698 0.285569 Cl\n0.004770 0.212698 0.785569 Cl\n0.292725 0.744416 0.221147 Cl\n0.708493 0.461664 0.352961 Cl\n0.371477 0.643675 0.955627 Cl\n0.299955 0.829686 0.490864 Cl\n0.465550 0.564092 0.184433 Cl\n0.534450 0.435908 0.815567 Cl\n0.545783 0.144163 0.973384 Cl\n0.995230 0.787302 0.214431 Cl\n0.628523 0.356325 0.044373 Cl\n0.700045 0.170314 0.509136 Cl\n0.208493 0.538336 0.147039 Cl\n0.792725 0.255584 0.278853 Cl\n0.871477 0.356325 0.544373 Cl\n0.954217 0.144163 0.473384 Cl\n0.504770 0.787302 0.714431 Cl\n0.707275 0.255584 0.778853 Cl\n0.965550 0.435908 0.315567 Cl\n0.034450 0.564092 0.684433 Cl\n0.200045 0.829686 0.990864 Cl\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Sb",
"Se",
"Cl"
],
"chemical_system": "Cl-Sb-Se",
"density": 3.1753644747905754,
"density_atomic": 0.030084312946369183,
"volume": 2260.314208312568,
"volume_molar": 20.017544594538602,
"formula_full": "Sb4 Se36 Cl28",
"formula_reduced": "SbSe9Cl7",
"formula_anonymous": "AB7C9",
"energy": -231.67304239,
"energy_per_atom": -3.406956505735294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.48104239,
"band_gap": 1.0039,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006636,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:14.882000Z",
"spacegroup": 14
},
{
"id": "mp-776958",
"created_at": "2022-09-04T14:48:26.840423Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.997478 0.000000 0.000000\n-0.008570 7.089522 0.000000\n-0.018148 -1.447343 6.999834\nMn O F\n8 13 3\ndirect\n0.710616 0.071960 0.436215 Mn\n0.259152 0.427084 0.070950 Mn\n0.775000 0.080654 0.938229 Mn\n0.263269 0.434235 0.578430 Mn\n0.742748 0.583325 0.416116 Mn\n0.259102 0.917484 0.077463 Mn\n0.226483 0.922705 0.581763 Mn\n0.759385 0.571183 0.925008 Mn\n0.094285 0.173095 0.059870 O\n0.581998 0.060862 0.175218 O\n0.903942 0.062915 0.675347 O\n0.437099 0.667233 0.060784 O\n0.934374 0.561589 0.166633 O\n0.399001 0.174205 0.558807 O\n0.423900 0.437005 0.326893 O\n0.070147 0.666370 0.556003 O\n0.581995 0.560923 0.671595 O\n0.548675 0.833685 0.438086 O\n0.590549 0.326522 0.938373 O\n0.089001 0.439138 0.826670 O\n0.935176 0.827659 0.932862 O\n0.924486 0.314464 0.440525 F\n0.033527 0.940831 0.323596 F\n0.456087 0.944874 0.824565 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.717038650704329,
"density_atomic": 0.09677332327393146,
"volume": 248.00223024339454,
"volume_molar": 6.222934747165212,
"formula_full": "Mn8 O13 F3",
"formula_reduced": "Mn8O13F3",
"formula_anonymous": "A3B8C13",
"energy": -190.16001137,
"energy_per_atom": -7.923333807083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.49901137,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0015108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:22.582000Z",
"spacegroup": 1
},
{
"id": "mp-1047503",
"created_at": "2022-09-04T14:48:26.825101Z",
"structure_string": "Ca4 Y2 Cr2 O10\n1.0\n-2.729638 2.841757 7.996832\n2.729638 -2.841757 7.996832\n2.729638 2.841757 -7.996832\nCa Y Cr O\n4 2 2 10\ndirect\n0.376017 0.902746 0.473649 Ca\n0.070903 0.597632 0.473649 Ca\n0.623983 0.097632 0.526729 Ca\n0.929097 0.402746 0.526729 Ca\n0.705053 0.710156 0.915209 Y\n0.294947 0.210156 0.005103 Y\n0.500000 0.516495 0.016495 Cr\n0.000000 0.016494 0.016494 Cr\n0.670381 0.303245 0.473626 O\n0.329619 0.803245 0.632865 O\n0.296938 0.411986 0.962126 O\n0.703062 0.665188 0.115048 O\n0.949860 0.911986 0.115048 O\n0.050140 0.165188 0.962126 O\n0.261631 0.779184 0.003414 O\n0.738369 0.741783 0.517553 O\n0.724230 0.241783 0.003414 O\n0.275770 0.279184 0.517553 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O-Y",
"density": 4.02953477343153,
"density_atomic": 0.07254417524167867,
"volume": 248.12467630975965,
"volume_molar": 8.301342926482278,
"formula_full": "Ca4 Y2 Cr2 O10",
"formula_reduced": "Ca2YCrO5",
"formula_anonymous": "ABC2D5",
"energy": -146.04488451999998,
"energy_per_atom": -8.113604695555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.17688452,
"band_gap": 2.1246,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9981711,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:42.949000Z",
"spacegroup": 46
},
{
"id": "mp-10503",
"created_at": "2022-09-04T14:48:26.811671Z",
"structure_string": "Mg2 B8 Os6\n1.0\n1.460685 -5.957768 0.000000\n1.460685 5.957768 0.000000\n0.000000 0.000000 9.807322\nMg B Os\n2 8 6\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.376651 0.623349 0.250000 B\n0.623349 0.376651 0.750000 B\n0.654199 0.345801 0.250000 B\n0.345801 0.654199 0.750000 B\n0.840902 0.159098 0.889441 B\n0.159098 0.840902 0.389441 B\n0.159098 0.840902 0.110559 B\n0.840902 0.159098 0.610559 B\n0.800290 0.199710 0.107080 Os\n0.983598 0.016402 0.750000 Os\n0.016402 0.983598 0.250000 Os\n0.199710 0.800290 0.892920 Os\n0.199710 0.800290 0.607080 Os\n0.800290 0.199710 0.392920 Os\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"B",
"Os"
],
"chemical_system": "B-Mg-Os",
"density": 12.417719472433516,
"density_atomic": 0.09373448455143654,
"volume": 170.69491635407718,
"volume_molar": 6.424680083129242,
"formula_full": "Mg2 B8 Os6",
"formula_reduced": "MgB4Os3",
"formula_anonymous": "AB3C4",
"energy": -127.62345386,
"energy_per_atom": -7.97646586625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.62345386,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003119,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:46.481000Z",
"spacegroup": 63
},
{
"id": "mp-1192999",
"created_at": "2022-09-04T14:48:26.810946Z",
"structure_string": "Th2 N8 F16\n1.0\n7.395147 0.000000 0.000000\n-1.188915 8.650985 0.000000\n-0.639482 -2.793866 8.951495\nTh N F\n2 8 16\ndirect\n0.236495 0.954796 0.910350 Th\n0.763505 0.045204 0.089650 Th\n0.717004 0.632124 0.324394 N\n0.282996 0.367876 0.675606 N\n0.163352 0.494117 0.178214 N\n0.836648 0.505883 0.821786 N\n0.454908 0.791051 0.538603 N\n0.545092 0.208949 0.461397 N\n0.837932 0.682694 0.410551 N\n0.162068 0.317306 0.589449 N\n0.249882 0.427536 0.053619 F\n0.750118 0.572464 0.946381 F\n0.445294 0.204843 0.327824 F\n0.554706 0.795157 0.672176 F\n0.160070 0.650914 0.175316 F\n0.839930 0.349086 0.824684 F\n0.097656 0.080382 0.119797 F\n0.902344 0.919618 0.880203 F\n0.218921 0.028824 0.716478 F\n0.781079 0.971176 0.283522 F\n0.804640 0.297563 0.186296 F\n0.195360 0.702437 0.813704 F\n0.466793 0.890550 0.061946 F\n0.533207 0.109450 0.938054 F\n0.358368 0.636657 0.489793 F\n0.641632 0.363343 0.510207 F\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Th",
"N",
"F"
],
"chemical_system": "F-N-Th",
"density": 2.551968051501068,
"density_atomic": 0.04540099849129158,
"volume": 572.674629721791,
"volume_molar": 13.264335499482712,
"formula_full": "Th2 N8 F16",
"formula_reduced": "Th(NF2)4",
"formula_anonymous": "AB4C8",
"energy": -158.14937484,
"energy_per_atom": -6.082668263076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.75737484,
"band_gap": 2.1245000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9988945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:16.656000Z",
"spacegroup": 2
},
{
"id": "mp-571594",
"created_at": "2022-09-04T14:48:26.808151Z",
"structure_string": "K6 Ag2 Sn6 Se16\n1.0\n8.314901 0.000000 0.000000\n0.000000 8.314901 0.000000\n0.000000 0.000000 13.681959\nK Ag Sn Se\n6 2 6 16\ndirect\n0.500000 0.500000 0.273975 K\n0.000000 0.000000 0.726025 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.726025 K\n0.000000 0.000000 0.273975 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.240763 Sn\n0.000000 0.500000 0.759237 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 0.240763 Sn\n0.500000 0.000000 0.759237 Sn\n0.000000 0.500000 0.500000 Sn\n0.321660 0.178340 0.861900 Se\n0.335452 0.164548 0.374355 Se\n0.821660 0.321660 0.861900 Se\n0.821660 0.678340 0.138100 Se\n0.335452 0.835452 0.625645 Se\n0.321660 0.821660 0.138100 Se\n0.664548 0.164548 0.625645 Se\n0.164548 0.335452 0.625645 Se\n0.835452 0.335452 0.374355 Se\n0.664548 0.835452 0.374355 Se\n0.178340 0.321660 0.138100 Se\n0.178340 0.678340 0.861900 Se\n0.835452 0.664548 0.625645 Se\n0.678340 0.821660 0.861900 Se\n0.678340 0.178340 0.138100 Se\n0.164548 0.664548 0.374355 Se\n",
"nsites": 30,
"nelements": 4,
"elements": [
"K",
"Ag",
"Sn",
"Se"
],
"chemical_system": "Ag-K-Se-Sn",
"density": 4.2586094420783756,
"density_atomic": 0.03171456833328423,
"volume": 945.9375163090332,
"volume_molar": 18.98856291125931,
"formula_full": "K6 Ag2 Sn6 Se16",
"formula_reduced": "K3AgSn3Se8",
"formula_anonymous": "AB3C3D8",
"energy": -119.8294898,
"energy_per_atom": -3.994316326666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.2774898,
"band_gap": 1.1306,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007303,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:35.794000Z",
"spacegroup": 125
},
{
"id": "mp-1521785",
"created_at": "2022-09-04T14:48:26.787222Z",
"structure_string": "Ba2 Ca2 Nd2 Sb2 O12\n1.0\n5.963137 0.003772 -0.031354\n-0.000968 6.025129 -0.015567\n-0.050121 -0.026700 8.517371\nBa Ca Nd Sb O\n2 2 2 2 12\ndirect\n0.506135 0.530003 0.250018 Ba\n0.493865 0.469997 0.749982 Ba\n0.991182 0.037545 0.254747 Ca\n0.008818 0.962455 0.745253 Ca\n0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.229622 0.188607 0.937726 O\n0.271447 0.693432 0.524522 O\n0.770378 0.811393 0.062274 O\n0.728553 0.306568 0.475478 O\n0.305502 0.733226 0.962754 O\n0.178956 0.220187 0.555557 O\n0.694498 0.266774 0.037246 O\n0.821044 0.779813 0.444443 O\n0.394119 0.003501 0.228651 O\n0.060056 0.439718 0.270045 O\n0.605881 0.996499 0.771349 O\n0.939944 0.560282 0.729955 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-Nd-O-Sb",
"density": 5.854138314841395,
"density_atomic": 0.06535821793608877,
"volume": 306.0058953803975,
"volume_molar": 9.214052876852938,
"formula_full": "Ba2 Ca2 Nd2 Sb2 O12",
"formula_reduced": "BaCaNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -144.67447605,
"energy_per_atom": -7.2337238025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.43047605,
"band_gap": 3.4966,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.328000Z",
"spacegroup": 2
},
{
"id": "mp-768347",
"created_at": "2022-09-04T14:48:26.785703Z",
"structure_string": "Li16 Nb2 S12\n1.0\n3.481777 -6.030615 0.000000\n3.481777 6.030615 0.000000\n0.000000 0.000000 13.486459\nLi Nb S\n16 2 12\ndirect\n0.000000 0.680991 0.765723 Li\n0.000000 0.622612 0.131357 Li\n0.000000 0.377388 0.631357 Li\n0.000000 0.319009 0.265723 Li\n0.333333 0.666667 0.399505 Li\n0.333333 0.666667 0.899505 Li\n0.319009 0.319009 0.765723 Li\n0.377388 0.377388 0.131357 Li\n0.622612 0.622612 0.631357 Li\n0.319009 0.000000 0.265723 Li\n0.680991 0.680991 0.265723 Li\n0.377388 0.000000 0.631357 Li\n0.666667 0.333333 0.899505 Li\n0.666667 0.333333 0.399505 Li\n0.622612 0.000000 0.131357 Li\n0.680991 0.000000 0.765723 Li\n0.000000 0.000000 0.998010 Nb\n0.000000 0.000000 0.498010 Nb\n0.000000 0.678098 0.949933 S\n0.000000 0.321902 0.449933 S\n0.333333 0.666667 0.215675 S\n0.000000 0.000000 0.175429 S\n0.000000 0.000000 0.675429 S\n0.333333 0.666667 0.715675 S\n0.321902 0.321902 0.949933 S\n0.321902 0.000000 0.449933 S\n0.678098 0.678098 0.449933 S\n0.666667 0.333333 0.715675 S\n0.666667 0.333333 0.215675 S\n0.678098 0.000000 0.949933 S\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Nb",
"S"
],
"chemical_system": "Li-Nb-S",
"density": 1.9985695152232086,
"density_atomic": 0.05297009684347579,
"volume": 566.3572805737665,
"volume_molar": 11.368944213553451,
"formula_full": "Li16 Nb2 S12",
"formula_reduced": "Li8NbS6",
"formula_anonymous": "AB6C8",
"energy": -142.39272631,
"energy_per_atom": -4.746424210333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.35672631,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9973653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:13.930000Z",
"spacegroup": 185
},
{
"id": "mp-1202295",
"created_at": "2022-09-04T14:48:26.785344Z",
"structure_string": "Co2 H20 Se2 O18\n1.0\n-0.016262 0.016630 -6.171348\n6.075918 0.028913 -2.125168\n-2.301741 -10.536054 1.629088\nCo H Se O\n2 20 2 18\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.768112 0.719087 0.013265 H\n0.231888 0.280913 0.986735 H\n0.746435 0.902123 0.146744 H\n0.253565 0.097877 0.853256 H\n0.912282 0.337159 0.203601 H\n0.087718 0.662841 0.796399 H\n0.665944 0.359005 0.127773 H\n0.334056 0.640995 0.872227 H\n0.647949 0.335213 0.359414 H\n0.352051 0.664787 0.640586 H\n0.548668 0.606789 0.398651 H\n0.451332 0.393211 0.601349 H\n0.101756 0.805884 0.405638 H\n0.898244 0.194116 0.594362 H\n0.826620 0.866154 0.390316 H\n0.173380 0.133846 0.609684 H\n0.292167 0.618074 0.127360 H\n0.707833 0.381926 0.872640 H\n0.251237 0.444067 0.191870 H\n0.748763 0.555933 0.808130 H\n0.348060 0.027062 0.289017 Se\n0.651940 0.972938 0.710983 Se\n0.281958 0.908611 0.137729 O\n0.718042 0.091389 0.862271 O\n0.616149 0.045122 0.298283 O\n0.383851 0.954878 0.701717 O\n0.337880 0.869355 0.386962 O\n0.662120 0.130645 0.613038 O\n0.163627 0.289819 0.324513 O\n0.836373 0.710181 0.675487 O\n0.839612 0.827191 0.072746 O\n0.160388 0.172809 0.927254 O\n0.832823 0.314445 0.117987 O\n0.167177 0.685555 0.882013 O\n0.685694 0.474393 0.403554 O\n0.314306 0.525607 0.596446 O\n0.970045 0.758117 0.417899 O\n0.029955 0.241883 0.582101 O\n0.338776 0.454853 0.127086 O\n0.661224 0.545147 0.872914 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Co",
"H",
"Se",
"O"
],
"chemical_system": "Co-H-O-Se",
"density": 2.455199713957834,
"density_atomic": 0.10634644203982682,
"volume": 394.93563860153375,
"volume_molar": 5.6627571590450625,
"formula_full": "Co2 H20 Se2 O18",
"formula_reduced": "CoH10SeO9",
"formula_anonymous": "ABC9D10",
"energy": -230.91890172,
"energy_per_atom": -5.4980690885714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.27690172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998865,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:21.466000Z",
"spacegroup": 2
},
{
"id": "mp-1341839",
"created_at": "2022-09-04T14:48:26.784060Z",
"structure_string": "Co2 Si4 O12\n1.0\n4.176096 4.662682 0.000000\n-4.176096 4.662682 0.000000\n0.000000 1.755631 4.985518\nCo Si O\n2 4 12\ndirect\n0.911380 0.088620 0.750000 Co\n0.088620 0.911380 0.250000 Co\n0.390719 0.208335 0.762591 Si\n0.791665 0.609281 0.737409 Si\n0.208335 0.390719 0.262591 Si\n0.609281 0.791665 0.237409 Si\n0.369839 0.346874 0.988134 O\n0.653126 0.630161 0.511866 O\n0.630161 0.653126 0.011866 O\n0.346874 0.369839 0.488134 O\n0.635811 0.088858 0.693547 O\n0.911142 0.364189 0.806453 O\n0.364189 0.911142 0.306453 O\n0.088858 0.635811 0.193547 O\n0.023388 0.194157 0.366773 O\n0.805843 0.976612 0.133227 O\n0.194157 0.023388 0.866773 O\n0.976612 0.805843 0.633227 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"Si",
"O"
],
"chemical_system": "Co-O-Si",
"density": 3.610954328574505,
"density_atomic": 0.09270986529862514,
"volume": 194.15409505796072,
"volume_molar": 6.495684942052555,
"formula_full": "Co2 Si4 O12",
"formula_reduced": "Co(SiO3)2",
"formula_anonymous": "AB2C6",
"energy": -137.56054583,
"energy_per_atom": -7.642252546111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.04054583,
"band_gap": 0.3943000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0310543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.122000Z",
"spacegroup": 15
},
{
"id": "mp-22383",
"created_at": "2022-09-04T14:48:26.783097Z",
"structure_string": "Pu1 Co2 Si2\n1.0\n-1.934939 1.934939 4.934406\n1.934939 -1.934939 4.934406\n1.934939 1.934939 -4.934406\nPu Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.627547 0.627547 0.000000 Si\n0.372453 0.372453 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pu",
"Co",
"Si"
],
"chemical_system": "Co-Pu-Si",
"density": 9.393659138833494,
"density_atomic": 0.06766133718931822,
"volume": 73.89744583394602,
"volume_molar": 8.900416412329971,
"formula_full": "Pu1 Co2 Si2",
"formula_reduced": "Pu(CoSi)2",
"formula_anonymous": "AB2C2",
"energy": -42.45547684,
"energy_per_atom": -8.491095368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.59747684,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3438555,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:34.077000Z",
"spacegroup": 139
}
]
}