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=10414",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=10412",
"results": [
{
"id": "mp-541747",
"created_at": "2022-09-04T14:39:39.486335Z",
"structure_string": "Mg2 Ge2 H24 O12 F12\n1.0\n9.741860 0.000000 0.000000\n0.000000 6.676953 0.000000\n0.000000 1.531125 8.423745\nMg Ge H O F\n2 2 24 12 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.771718 0.249590 0.966138 H\n0.271718 0.750410 0.533862 H\n0.228282 0.750410 0.033862 H\n0.728282 0.249590 0.466138 H\n0.889329 0.363650 0.856486 H\n0.389329 0.636350 0.643514 H\n0.110671 0.636350 0.143514 H\n0.610671 0.363650 0.356486 H\n0.226589 0.255903 0.972161 H\n0.726589 0.744097 0.527839 H\n0.773411 0.744097 0.027839 H\n0.273411 0.255903 0.472161 H\n0.169786 0.252309 0.798978 H\n0.669786 0.747691 0.701022 H\n0.830214 0.747691 0.201022 H\n0.330214 0.252309 0.298978 H\n0.940760 0.036184 0.682466 H\n0.440760 0.963816 0.817534 H\n0.059240 0.963816 0.317534 H\n0.559240 0.036184 0.182466 H\n0.971870 0.801248 0.741121 H\n0.471870 0.198752 0.758879 H\n0.028130 0.198752 0.258879 H\n0.528130 0.801248 0.241121 H\n0.870264 0.249014 0.942652 O\n0.370264 0.750986 0.557348 O\n0.129736 0.750986 0.057348 O\n0.629736 0.249014 0.442652 O\n0.165019 0.183769 0.910243 O\n0.665019 0.816231 0.589757 O\n0.834981 0.816231 0.089757 O\n0.334981 0.183769 0.410243 O\n0.969025 0.934452 0.774052 O\n0.469025 0.065548 0.725948 O\n0.030975 0.065548 0.225948 O\n0.530975 0.934452 0.274052 O\n0.944718 0.550294 0.694512 F\n0.444718 0.449706 0.805488 F\n0.055282 0.449706 0.305488 F\n0.555282 0.550294 0.194512 F\n0.904565 0.258869 0.532628 F\n0.404565 0.741131 0.967372 F\n0.095435 0.741131 0.467372 F\n0.595435 0.258869 0.032628 F\n0.153297 0.366857 0.591643 F\n0.653297 0.633143 0.908357 F\n0.846703 0.633143 0.408357 F\n0.346703 0.366857 0.091643 F\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Mg",
"Ge",
"H",
"O",
"F"
],
"chemical_system": "F-Ge-H-Mg-O",
"density": 1.9336650751897182,
"density_atomic": 0.09490256024223324,
"volume": 547.930423239089,
"volume_molar": 6.345604106600326,
"formula_full": "Mg2 Ge2 H24 O12 F12",
"formula_reduced": "MgGeH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -273.43081155,
"energy_per_atom": -5.2582848375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.64281155,
"band_gap": 4.5983,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004062,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.199000Z",
"spacegroup": 14
},
{
"id": "mp-752738",
"created_at": "2022-09-04T14:39:39.489628Z",
"structure_string": "Co6 Ni2 O16\n1.0\n1.627040 -2.476990 -4.822613\n1.626796 -5.421531 -0.009621\n-10.185856 -0.083238 -0.049405\nCo Ni O\n6 2 16\ndirect\n0.999768 0.500116 0.499994 Co\n0.499795 0.000136 0.499984 Co\n0.500232 0.499844 0.000011 Co\n0.500212 0.999882 0.000011 Co\n0.000218 0.499860 0.000021 Co\n0.999757 0.000190 0.499998 Co\n0.000347 0.999728 0.000006 Ni\n0.499670 0.500203 0.499965 Ni\n0.133679 0.134029 0.403008 O\n0.634109 0.633771 0.903041 O\n0.366334 0.365973 0.097001 O\n0.865902 0.866231 0.596967 O\n0.632649 0.633012 0.402283 O\n0.133071 0.132737 0.902295 O\n0.135002 0.633613 0.402455 O\n0.635425 0.133336 0.902480 O\n0.633248 0.135383 0.402470 O\n0.133689 0.635063 0.902473 O\n0.866754 0.364615 0.097531 O\n0.366314 0.864936 0.597528 O\n0.364979 0.866398 0.097538 O\n0.864563 0.366671 0.597515 O\n0.867353 0.867000 0.097718 O\n0.366930 0.367273 0.597707 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Ni-O",
"density": 4.5218461994843935,
"density_atomic": 0.08989957453866593,
"volume": 266.96455598549653,
"volume_molar": 6.698742225314836,
"formula_full": "Co6 Ni2 O16",
"formula_reduced": "Co3NiO8",
"formula_anonymous": "AB3C8",
"energy": -156.82656891,
"energy_per_atom": -6.53444037125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.92456891,
"band_gap": 0.9434,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.024000Z",
"spacegroup": 166
},
{
"id": "mp-3589",
"created_at": "2022-09-04T14:39:39.498184Z",
"structure_string": "B1 P1 O4\n1.0\n-2.220997 2.220997 3.354920\n2.220997 -2.220997 3.354920\n2.220997 2.220997 -3.354920\nB P O\n1 1 4\ndirect\n0.250000 0.750000 0.500000 B\n0.000000 0.000000 0.000000 P\n0.257357 0.385306 0.388912 O\n0.614694 0.003606 0.872051 O\n0.996394 0.868446 0.611088 O\n0.131554 0.742643 0.127949 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"B",
"P",
"O"
],
"chemical_system": "B-O-P",
"density": 2.6535315382148594,
"density_atomic": 0.09063859118452013,
"volume": 66.1969688803451,
"volume_molar": 6.644124408046297,
"formula_full": "B1 P1 O4",
"formula_reduced": "BPO4",
"formula_anonymous": "ABC4",
"energy": -48.47240459,
"energy_per_atom": -8.078734098333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.72440459,
"band_gap": 7.2565,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006706,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.432000Z",
"spacegroup": 82
},
{
"id": "mp-1203414",
"created_at": "2022-09-04T14:39:39.502133Z",
"structure_string": "Sn24 P12 N4 O56\n1.0\n7.029753 0.000000 0.000000\n0.000000 12.576027 0.000000\n0.000000 0.000000 19.732635\nSn P N O\n24 12 4 56\ndirect\n0.183448 0.109782 0.949164 Sn\n0.316552 0.609782 0.550836 Sn\n0.683448 0.890218 0.550836 Sn\n0.816552 0.390218 0.949164 Sn\n0.816552 0.890218 0.050836 Sn\n0.683448 0.390218 0.449164 Sn\n0.316552 0.109782 0.449164 Sn\n0.183448 0.609782 0.050836 Sn\n0.304365 0.845500 0.905690 Sn\n0.195635 0.345500 0.594310 Sn\n0.804365 0.154500 0.594310 Sn\n0.695635 0.654500 0.905690 Sn\n0.695635 0.154500 0.094310 Sn\n0.804365 0.654500 0.405690 Sn\n0.195635 0.845500 0.405690 Sn\n0.304365 0.345500 0.094310 Sn\n0.973444 0.006611 0.791192 Sn\n0.526556 0.506611 0.708808 Sn\n0.473444 0.993389 0.708808 Sn\n0.026556 0.493389 0.791192 Sn\n0.026556 0.993389 0.208808 Sn\n0.473444 0.493389 0.291192 Sn\n0.526556 0.006611 0.291192 Sn\n0.973444 0.506611 0.208808 Sn\n0.500000 0.750000 0.757432 P\n0.000000 0.250000 0.742568 P\n0.500000 0.250000 0.242568 P\n0.000000 0.750000 0.257432 P\n0.351986 0.965467 0.081085 P\n0.148014 0.465467 0.418915 P\n0.851986 0.034533 0.418915 P\n0.648014 0.534533 0.081085 P\n0.648014 0.034533 0.918915 P\n0.851986 0.534533 0.581085 P\n0.148014 0.965467 0.581085 P\n0.351986 0.465467 0.918915 P\n0.500000 0.250000 0.807204 N\n0.000000 0.750000 0.692796 N\n0.500000 0.750000 0.192796 N\n0.000000 0.250000 0.307204 N\n0.217706 0.973384 0.016758 O\n0.282294 0.473384 0.483242 O\n0.717706 0.026616 0.483242 O\n0.782294 0.526616 0.016758 O\n0.782294 0.026616 0.983242 O\n0.717706 0.526616 0.516758 O\n0.282294 0.973384 0.516758 O\n0.217706 0.473384 0.983242 O\n0.487027 0.113056 0.936730 O\n0.012973 0.613056 0.563270 O\n0.987027 0.886944 0.563270 O\n0.512973 0.386944 0.936730 O\n0.512973 0.886944 0.063270 O\n0.987027 0.386944 0.436730 O\n0.012973 0.113056 0.436730 O\n0.487027 0.613056 0.063270 O\n0.150275 0.982344 0.879494 O\n0.349725 0.482344 0.620506 O\n0.650275 0.017656 0.620506 O\n0.849725 0.517656 0.879494 O\n0.849725 0.017656 0.120506 O\n0.650275 0.517656 0.379494 O\n0.349725 0.982344 0.379494 O\n0.150275 0.482344 0.120506 O\n0.573535 0.920376 0.903129 O\n0.926465 0.420376 0.596871 O\n0.073535 0.079624 0.596871 O\n0.426465 0.579624 0.903129 O\n0.426465 0.079624 0.096871 O\n0.073535 0.579624 0.403129 O\n0.926465 0.920376 0.403129 O\n0.573535 0.420376 0.096871 O\n0.342932 0.804734 0.801405 O\n0.157068 0.304734 0.698595 O\n0.842932 0.195266 0.698595 O\n0.657068 0.695266 0.801405 O\n0.657068 0.195266 0.198595 O\n0.842932 0.695266 0.301405 O\n0.157068 0.804734 0.301405 O\n0.342932 0.304734 0.198595 O\n0.093129 0.163081 0.787646 O\n0.406871 0.663081 0.712354 O\n0.593129 0.836919 0.712354 O\n0.906871 0.336919 0.787646 O\n0.906871 0.836919 0.212354 O\n0.593129 0.336919 0.287646 O\n0.406871 0.163081 0.287646 O\n0.093129 0.663081 0.212354 O\n0.765102 0.076392 0.858634 O\n0.734898 0.576392 0.641366 O\n0.265102 0.923608 0.641366 O\n0.234898 0.423608 0.858634 O\n0.234898 0.923608 0.141366 O\n0.265102 0.423608 0.358634 O\n0.734898 0.076392 0.358634 O\n0.765102 0.576392 0.141366 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Sn",
"P",
"N",
"O"
],
"chemical_system": "N-O-P-Sn",
"density": 3.9719114614021866,
"density_atomic": 0.05503039415900682,
"volume": 1744.4905032410657,
"volume_molar": 10.94329933854264,
"formula_full": "Sn24 P12 N4 O56",
"formula_reduced": "Sn6P3NO14",
"formula_anonymous": "AB3C6D14",
"energy": -641.28301639,
"energy_per_atom": -6.680031420729166,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -602.81101639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0813283,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.084000Z",
"spacegroup": 60
},
{
"id": "mp-1184664",
"created_at": "2022-09-04T14:39:46.612835Z",
"structure_string": "Hf3 Ge1\n1.0\n-2.093974 2.093974 4.638070\n2.093974 -2.093974 4.638070\n2.093974 2.093974 -4.638070\nHf Ge\n3 1\ndirect\n0.750000 0.250000 0.500000 Hf\n0.250000 0.750000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hf",
"Ge"
],
"chemical_system": "Ge-Hf",
"density": 12.413418079985437,
"density_atomic": 0.04917225568810584,
"volume": 81.34668511795668,
"volume_molar": 12.247029703493308,
"formula_full": "Hf3 Ge1",
"formula_reduced": "Hf3Ge",
"formula_anonymous": "AB3",
"energy": -35.49906917,
"energy_per_atom": -8.8747672925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.49906917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.84e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.754000Z",
"spacegroup": 139
},
{
"id": "mp-542686",
"created_at": "2022-09-04T14:39:39.471506Z",
"structure_string": "K8 Na4 Si12 O30\n1.0\n3.702994 10.041270 0.000000\n-3.702994 10.041270 0.000000\n0.000000 6.001542 11.393825\nK Na Si O\n8 4 12 30\ndirect\n0.436741 0.688112 0.334370 K\n0.311888 0.563259 0.165630 K\n0.563259 0.311888 0.665630 K\n0.688112 0.436741 0.834370 K\n0.926321 0.575224 0.165028 K\n0.424776 0.073679 0.334972 K\n0.073679 0.424776 0.834972 K\n0.575224 0.926321 0.665028 K\n0.993207 0.168985 0.408019 Na\n0.831015 0.006793 0.091981 Na\n0.006793 0.831015 0.591981 Na\n0.168985 0.993207 0.908019 Na\n0.757380 0.545991 0.497735 Si\n0.454009 0.242620 0.002265 Si\n0.242620 0.454009 0.502265 Si\n0.545991 0.757380 0.997735 Si\n0.320435 0.812925 0.613874 Si\n0.187075 0.679565 0.886126 Si\n0.679565 0.187075 0.386126 Si\n0.812925 0.320435 0.113874 Si\n0.874307 0.777031 0.384795 Si\n0.222969 0.125693 0.115205 Si\n0.125693 0.222969 0.615205 Si\n0.777031 0.874307 0.884795 Si\n0.756419 0.530750 0.380832 O\n0.469250 0.243581 0.119168 O\n0.243581 0.469250 0.619168 O\n0.530750 0.756419 0.880832 O\n0.770591 0.698593 0.482235 O\n0.301407 0.229409 0.017765 O\n0.229409 0.301407 0.517765 O\n0.698593 0.770591 0.982235 O\n0.942710 0.326566 0.561365 O\n0.673434 0.057290 0.938635 O\n0.057290 0.673434 0.438635 O\n0.326566 0.942710 0.061365 O\n0.562529 0.614146 0.603184 O\n0.385854 0.437471 0.896816 O\n0.437471 0.385854 0.396816 O\n0.614146 0.562529 0.103184 O\n0.225593 0.858401 0.520601 O\n0.141599 0.774407 0.979399 O\n0.774407 0.141599 0.479399 O\n0.858401 0.225593 0.020601 O\n0.299022 0.989907 0.600934 O\n0.010093 0.700978 0.899066 O\n0.700978 0.010093 0.399066 O\n0.989907 0.299022 0.100934 O\n0.230667 0.769333 0.750000 O\n0.769333 0.230667 0.250000 O\n0.930826 0.752340 0.254331 O\n0.247660 0.069174 0.245669 O\n0.069174 0.247660 0.745669 O\n0.752340 0.930826 0.754331 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"K",
"Na",
"Si",
"O"
],
"chemical_system": "K-Na-O-Si",
"density": 2.394371240374012,
"density_atomic": 0.06373126898978497,
"volume": 847.3077793046185,
"volume_molar": 9.449271692621162,
"formula_full": "K8 Na4 Si12 O30",
"formula_reduced": "K4Na2(Si2O5)3",
"formula_anonymous": "A2B4C6D15",
"energy": -385.12786769,
"energy_per_atom": -7.131997549814815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.51786769,
"band_gap": 4.1851,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.021000Z",
"spacegroup": 15
},
{
"id": "mp-763575",
"created_at": "2022-09-04T14:39:39.505180Z",
"structure_string": "Li20 Co2 Si4 O20\n1.0\n5.184353 0.000000 0.000000\n0.000214 6.175342 0.000000\n-2.433654 -3.076381 14.832664\nLi Co Si O\n20 2 4 20\ndirect\n0.733869 0.490320 0.981149 Li\n0.108501 0.226341 0.864894 Li\n0.104846 0.634599 0.865969 Li\n0.222481 0.866317 0.736024 Li\n0.755674 0.083299 0.737522 Li\n0.756977 0.650668 0.737823 Li\n0.067573 0.328129 0.651168 Li\n0.394306 0.049267 0.609895 Li\n0.395653 0.561859 0.609990 Li\n0.674563 0.269476 0.539214 Li\n0.322501 0.729639 0.459780 Li\n0.601011 0.437384 0.388912 Li\n0.602275 0.951278 0.389758 Li\n0.927305 0.674910 0.348102 Li\n0.239004 0.348744 0.261064 Li\n0.240520 0.916073 0.261255 Li\n0.775983 0.132828 0.263026 Li\n0.892404 0.777248 0.133611 Li\n0.896569 0.360589 0.132792 Li\n0.264493 0.510036 0.018573 Li\n0.873046 0.966351 0.930014 Co\n0.134267 0.034713 0.071423 Co\n0.490063 0.398597 0.799649 Si\n0.868817 0.781135 0.562203 Si\n0.128228 0.218512 0.436600 Si\n0.508472 0.601162 0.199734 Si\n0.394731 0.449493 0.899333 O\n0.946937 0.905346 0.814722 O\n0.813618 0.402316 0.808856 O\n0.372825 0.154099 0.742595 O\n0.373750 0.584238 0.741580 O\n0.779461 0.030333 0.612828 O\n0.781922 0.582503 0.613372 O\n0.189832 0.787235 0.573242 O\n0.277820 0.272685 0.543545 O\n0.719629 0.727217 0.456181 O\n0.807911 0.212791 0.425941 O\n0.218032 0.969831 0.386595 O\n0.216290 0.417296 0.386164 O\n0.622927 0.414070 0.257414 O\n0.625503 0.844435 0.257353 O\n0.184303 0.597384 0.189872 O\n0.052640 0.094873 0.185419 O\n0.604589 0.550786 0.099884 O\n0.999245 0.250806 0.998959 O\n0.998258 0.749086 0.998838 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 2.409372294933559,
"density_atomic": 0.09686861570651799,
"volume": 474.87000474297895,
"volume_molar": 6.216813067965407,
"formula_full": "Li20 Co2 Si4 O20",
"formula_reduced": "Li10Co(SiO5)2",
"formula_anonymous": "AB2C10D10",
"energy": -284.69874289,
"energy_per_atom": -6.189103106304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.68274289,
"band_gap": 1.9617,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.225000Z",
"spacegroup": 8
},
{
"id": "mp-982881",
"created_at": "2022-09-04T14:39:39.575257Z",
"structure_string": "Pm1 Tm3\n1.0\n-2.499286 2.499286 5.006653\n2.499286 -2.499286 5.006653\n2.499286 2.499286 -5.006653\nPm Tm\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.750000 0.250000 0.500000 Tm\n0.250000 0.750000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pm",
"Tm"
],
"chemical_system": "Pm-Tm",
"density": 8.652185246465672,
"density_atomic": 0.0319757393147173,
"volume": 125.09484020464672,
"volume_molar": 18.833468401552246,
"formula_full": "Pm1 Tm3",
"formula_reduced": "PmTm3",
"formula_anonymous": "AB3",
"energy": -18.04984662,
"energy_per_atom": -4.512461655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.04984662,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.220000Z",
"spacegroup": 139
},
{
"id": "mp-29487",
"created_at": "2022-09-04T14:39:39.575961Z",
"structure_string": "Pd6 Cl12\n1.0\n5.067231 -6.976315 0.000000\n5.067231 6.976315 0.000000\n-4.537417 0.000000 7.331961\nPd Cl\n6 12\ndirect\n0.943921 0.693118 0.917616 Pd\n0.917616 0.943921 0.693118 Pd\n0.693118 0.917616 0.943921 Pd\n0.056079 0.306882 0.082384 Pd\n0.082384 0.056079 0.306882 Pd\n0.306882 0.082384 0.056079 Pd\n0.026106 0.751366 0.222516 Cl\n0.222516 0.026106 0.751366 Cl\n0.751366 0.222516 0.026106 Cl\n0.973894 0.248634 0.777484 Cl\n0.777484 0.973894 0.248634 Cl\n0.248634 0.777484 0.973894 Cl\n0.385015 0.136152 0.358986 Cl\n0.136152 0.358986 0.385015 Cl\n0.358986 0.385015 0.136152 Cl\n0.614985 0.863848 0.641014 Cl\n0.863848 0.641014 0.614985 Cl\n0.641014 0.614985 0.863848 Cl\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Pd",
"Cl"
],
"chemical_system": "Cl-Pd",
"density": 3.408206016163632,
"density_atomic": 0.03472366665154989,
"volume": 518.3784356827584,
"volume_molar": 17.34304392572321,
"formula_full": "Pd6 Cl12",
"formula_reduced": "PdCl2",
"formula_anonymous": "AB2",
"energy": -69.28526373,
"energy_per_atom": -3.849181318333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.91726373,
"band_gap": 1.5592,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004522,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.182000Z",
"spacegroup": 148
},
{
"id": "mp-1111190",
"created_at": "2022-09-04T14:39:39.581400Z",
"structure_string": "Na2 Hg1 Au1 F6\n1.0\n0.000000 4.515618 4.515618\n4.515618 0.000000 4.515618\n4.515618 4.515618 0.000000\nNa Hg Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n0.248116 0.248116 0.751884 F\n0.248116 0.751884 0.751884 F\n0.751884 0.751884 0.248116 F\n0.248116 0.751884 0.248116 F\n0.751884 0.248116 0.751884 F\n0.751884 0.248116 0.248116 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Hg",
"Au",
"F"
],
"chemical_system": "Au-F-Hg-Na",
"density": 5.027279727136151,
"density_atomic": 0.05430232412995703,
"volume": 184.15418051109322,
"volume_molar": 11.090023965802521,
"formula_full": "Na2 Hg1 Au1 F6",
"formula_reduced": "Na2HgAuF6",
"formula_anonymous": "ABC2D6",
"energy": -35.99467758,
"energy_per_atom": -3.5994677580000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.22267758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.634395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.320000Z",
"spacegroup": 225
},
{
"id": "mp-1223407",
"created_at": "2022-09-04T14:39:39.581858Z",
"structure_string": "K1 Nb4 Ag1 P2 S20\n1.0\n7.243795 0.000000 0.000000\n0.173952 7.393288 0.000000\n3.089719 0.024231 12.714076\nK Nb Ag P S\n1 4 1 2 20\ndirect\n0.570717 0.500095 0.418475 K\n0.002255 0.067056 0.894086 Nb\n0.997937 0.933650 0.104894 Nb\n0.001117 0.067044 0.605845 Nb\n0.998563 0.933145 0.395777 Nb\n0.502270 0.500055 0.999083 Ag\n0.792007 0.387944 0.776442 P\n0.205583 0.614160 0.222854 P\n0.251533 0.106874 0.716584 S\n0.747581 0.894862 0.282693 S\n0.744730 0.108535 0.782861 S\n0.255603 0.891487 0.217324 S\n0.719472 0.083462 0.049495 S\n0.280944 0.916139 0.950214 S\n0.126426 0.857964 0.734068 S\n0.874106 0.142584 0.266796 S\n0.784753 0.827704 0.991120 S\n0.215830 0.171933 0.008330 S\n0.555138 0.544536 0.807395 S\n0.443091 0.455754 0.192011 S\n0.954849 0.415363 0.884332 S\n0.043842 0.583448 0.115589 S\n0.777313 0.829897 0.566418 S\n0.221801 0.168205 0.434292 S\n0.722498 0.087405 0.521602 S\n0.277026 0.911467 0.480434 S\n0.947243 0.417364 0.623685 S\n0.054373 0.581670 0.376999 S\n",
"nsites": 28,
"nelements": 5,
"elements": [
"K",
"Nb",
"Ag",
"P",
"S"
],
"chemical_system": "Ag-K-Nb-P-S",
"density": 2.9797147830170765,
"density_atomic": 0.04112154778296484,
"volume": 680.9082223213247,
"volume_molar": 14.644732712358541,
"formula_full": "K1 Nb4 Ag1 P2 S20",
"formula_reduced": "KNb4Ag(PS10)2",
"formula_anonymous": "ABC2D4E20",
"energy": -165.58766815,
"energy_per_atom": -5.913845291071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.52766815,
"band_gap": 1.3531999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.697000Z",
"spacegroup": 1
},
{
"id": "mp-548479",
"created_at": "2022-09-04T14:39:39.582576Z",
"structure_string": "Cs2 U2 O7\n1.0\n2.179708 7.309468 0.000000\n-2.179708 7.309468 0.000000\n0.000000 3.045867 7.084295\nCs U O\n2 2 7\ndirect\n0.396264 0.396264 0.917809 Cs\n0.603736 0.603736 0.082191 Cs\n0.147370 0.147370 0.507441 U\n0.852630 0.852630 0.492559 U\n0.800882 0.800882 0.757911 O\n0.308802 0.308802 0.496455 O\n0.088870 0.088870 0.772596 O\n0.000000 0.000000 0.500000 O\n0.691198 0.691198 0.503545 O\n0.911130 0.911130 0.227404 O\n0.199118 0.199118 0.242089 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Cs",
"U",
"O"
],
"chemical_system": "Cs-O-U",
"density": 6.280979080156236,
"density_atomic": 0.04872837903331384,
"volume": 225.74114342034025,
"volume_molar": 12.358590372733062,
"formula_full": "Cs2 U2 O7",
"formula_reduced": "Cs2U2O7",
"formula_anonymous": "A2B2C7",
"energy": -95.05927402,
"energy_per_atom": -8.641752183636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.25027402,
"band_gap": 1.5078,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.556000Z",
"spacegroup": 12
}
]
}