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=-decomposes_to&page=10372",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=10370",
"results": [
{
"id": "mp-1247440",
"created_at": "2022-09-04T14:42:15.358597Z",
"structure_string": "Ca20 V4 N20\n1.0\n6.041920 0.000000 0.000000\n0.000000 6.809276 0.000000\n0.000000 0.000000 16.654709\nCa V N\n20 4 20\ndirect\n0.709846 0.992421 0.925387 Ca\n0.290154 0.492421 0.074613 Ca\n0.709846 0.007579 0.574613 Ca\n0.290154 0.507579 0.425387 Ca\n0.290154 0.007579 0.074613 Ca\n0.709846 0.507579 0.925387 Ca\n0.290154 0.992421 0.425387 Ca\n0.709846 0.492421 0.574613 Ca\n0.810337 0.250000 0.081973 Ca\n0.189663 0.750000 0.918027 Ca\n0.810337 0.750000 0.418027 Ca\n0.189663 0.250000 0.581973 Ca\n0.486223 0.250000 0.236985 Ca\n0.513777 0.750000 0.763015 Ca\n0.486223 0.750000 0.263015 Ca\n0.513777 0.250000 0.736985 Ca\n0.953093 0.500000 0.250000 Ca\n0.046907 0.000000 0.750000 Ca\n0.046907 0.500000 0.750000 Ca\n0.953093 0.000000 0.250000 Ca\n0.711976 0.250000 0.406767 V\n0.288024 0.750000 0.593233 V\n0.711976 0.750000 0.093233 V\n0.288024 0.250000 0.906767 V\n0.638981 0.468956 0.345289 N\n0.361019 0.968956 0.654711 N\n0.638981 0.531044 0.154711 N\n0.361019 0.031044 0.845289 N\n0.361019 0.531044 0.654711 N\n0.638981 0.031044 0.345289 N\n0.361019 0.468956 0.845289 N\n0.638981 0.968956 0.154711 N\n0.992627 0.250000 0.447910 N\n0.007373 0.750000 0.552090 N\n0.992627 0.750000 0.052090 N\n0.007373 0.250000 0.947910 N\n0.517175 0.250000 0.489951 N\n0.482825 0.750000 0.510049 N\n0.517175 0.750000 0.010049 N\n0.482825 0.250000 0.989951 N\n0.866107 0.250000 0.674904 N\n0.133893 0.750000 0.325096 N\n0.866107 0.750000 0.825096 N\n0.133893 0.250000 0.174904 N\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ca",
"V",
"N"
],
"chemical_system": "Ca-N-V",
"density": 3.1152629311034024,
"density_atomic": 0.06421547794625404,
"volume": 685.1930625950703,
"volume_molar": 9.378020615279555,
"formula_full": "Ca20 V4 N20",
"formula_reduced": "Ca5VN5",
"formula_anonymous": "AB5C5",
"energy": -297.84108367000005,
"energy_per_atom": -6.769115537954547,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.62108367,
"band_gap": 1.7935999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.536000Z",
"spacegroup": 57
},
{
"id": "mp-26413",
"created_at": "2022-09-04T14:42:15.358876Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n13.878424 0.000000 0.000000\n0.000000 5.132317 0.000000\n0.000000 0.359273 8.025636\nLi Mn P O\n8 4 8 28\ndirect\n0.092135 0.180830 0.861212 Li\n0.690796 0.743919 0.831132 Li\n0.190796 0.756081 0.668868 Li\n0.592135 0.319170 0.638788 Li\n0.407865 0.680830 0.361212 Li\n0.809204 0.243919 0.331132 Li\n0.309204 0.256081 0.168868 Li\n0.907865 0.819170 0.138788 Li\n0.836390 0.210382 0.770611 Mn\n0.336390 0.289618 0.729389 Mn\n0.663610 0.710382 0.270611 Mn\n0.163610 0.789618 0.229389 Mn\n0.674709 0.239597 0.035859 P\n0.027222 0.297991 0.220948 P\n0.527222 0.202009 0.279052 P\n0.174709 0.260403 0.464141 P\n0.325291 0.760403 0.964141 P\n0.972778 0.702009 0.779052 P\n0.472778 0.797991 0.720948 P\n0.825291 0.739597 0.535859 P\n0.703437 0.528590 0.044767 O\n0.561487 0.226144 0.080981 O\n0.101542 0.141915 0.121332 O\n0.727492 0.062588 0.165412 O\n0.296563 0.471410 0.955233 O\n0.438513 0.773856 0.919019 O\n0.898458 0.858085 0.878668 O\n0.272508 0.937412 0.834588 O\n0.687643 0.141179 0.858672 O\n0.968415 0.406516 0.822638 O\n0.072144 0.821899 0.781095 O\n0.572144 0.678101 0.718905 O\n0.468415 0.093484 0.677362 O\n0.772508 0.562588 0.665412 O\n0.187643 0.358821 0.641328 O\n0.398458 0.641915 0.621332 O\n0.938513 0.726144 0.580981 O\n0.796563 0.028590 0.544767 O\n0.203437 0.971410 0.455233 O\n0.061487 0.273856 0.419019 O\n0.601542 0.358085 0.378668 O\n0.812357 0.641179 0.358672 O\n0.227492 0.437412 0.334588 O\n0.531585 0.906516 0.322638 O\n0.427856 0.321899 0.281095 O\n0.927856 0.178101 0.218905 O\n0.031585 0.593484 0.177362 O\n0.312357 0.858821 0.141328 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8207146988581635,
"density_atomic": 0.08396690671826255,
"volume": 571.6537845208027,
"volume_molar": 7.172040742439547,
"formula_full": "Li8 Mn4 P8 O28",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -360.80325449,
"energy_per_atom": -7.516734468541666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.89525449,
"band_gap": 3.7668,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0073977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.793000Z",
"spacegroup": 14
},
{
"id": "mp-560046",
"created_at": "2022-09-04T14:42:15.364280Z",
"structure_string": "Ta4 Pt6 S16\n1.0\n3.489975 0.000000 0.000000\n0.000000 10.539517 0.000000\n0.000000 0.000000 14.691202\nTa Pt S\n4 6 16\ndirect\n0.500000 0.206429 0.119647 Ta\n0.500000 0.293571 0.619647 Ta\n0.500000 0.793571 0.880353 Ta\n0.500000 0.706429 0.380353 Ta\n0.000000 0.870212 0.279771 Pt\n0.000000 0.129788 0.720229 Pt\n0.000000 0.370212 0.220229 Pt\n0.000000 0.629788 0.779771 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.500000 0.059490 0.622784 S\n0.000000 0.223929 0.997472 S\n0.500000 0.440510 0.122784 S\n0.000000 0.459743 0.657104 S\n0.000000 0.276071 0.497472 S\n0.000000 0.959743 0.842896 S\n0.000000 0.723929 0.502528 S\n0.000000 0.040257 0.157104 S\n0.500000 0.746991 0.215483 S\n0.000000 0.540257 0.342896 S\n0.500000 0.559490 0.877216 S\n0.500000 0.246991 0.284517 S\n0.000000 0.776071 0.002528 S\n0.500000 0.253009 0.784517 S\n0.500000 0.753009 0.715483 S\n0.500000 0.940510 0.377216 S\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ta",
"Pt",
"S"
],
"chemical_system": "Pt-S-Ta",
"density": 7.3975066878631655,
"density_atomic": 0.04811416942128037,
"volume": 540.381353616394,
"volume_molar": 12.516356059835616,
"formula_full": "Ta4 Pt6 S16",
"formula_reduced": "Ta2Pt3S8",
"formula_anonymous": "A2B3C8",
"energy": -177.40294102,
"energy_per_atom": -6.823190039230768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.35494102,
"band_gap": 0.6797000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.501000Z",
"spacegroup": 55
},
{
"id": "mp-1041375",
"created_at": "2022-09-04T14:42:15.364744Z",
"structure_string": "Mg2 V8 O18\n1.0\n4.997819 0.000000 0.000000\n0.000000 8.295260 0.000000\n0.000000 0.000000 8.295260\nMg V O\n2 8 18\ndirect\n0.160186 0.250000 0.250000 Mg\n0.839815 0.750000 0.749999 Mg\n0.631460 0.532035 0.340281 V\n0.368541 0.840280 0.467966 V\n0.631460 0.340280 0.967966 V\n0.368541 0.032034 0.840280 V\n0.631460 0.967966 0.159719 V\n0.631460 0.159720 0.532035 V\n0.368541 0.467966 0.659719 V\n0.368541 0.659719 0.032034 V\n0.499999 0.750000 0.250000 O\n0.499999 0.250001 0.750000 O\n0.052156 0.685428 0.980310 O\n0.052156 0.519691 0.685427 O\n0.052156 0.980310 0.814573 O\n0.052156 0.814573 0.519690 O\n0.947845 0.314573 0.019690 O\n0.947845 0.480309 0.314573 O\n0.947845 0.019690 0.185427 O\n0.947845 0.185427 0.480309 O\n0.446809 0.047401 0.355704 O\n0.446809 0.144295 0.047402 O\n0.446809 0.355704 0.452599 O\n0.446809 0.452599 0.144296 O\n0.553190 0.547401 0.855704 O\n0.553190 0.855704 0.952599 O\n0.553190 0.644296 0.547401 O\n0.553190 0.952598 0.644296 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.5930071567914244,
"density_atomic": 0.08141745111697499,
"volume": 343.9066148088022,
"volume_molar": 7.396621580977525,
"formula_full": "Mg2 V8 O18",
"formula_reduced": "MgV4O9",
"formula_anonymous": "AB4C9",
"energy": -234.94586066,
"energy_per_atom": -8.390923595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.97986066,
"band_gap": 2.3925,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0015015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.144000Z",
"spacegroup": 85
},
{
"id": "mp-1235710",
"created_at": "2022-09-04T14:42:15.369696Z",
"structure_string": "Li1 Ti1 Fe5 O8\n1.0\n-4.359363 -0.003074 -4.355855\n4.369773 -4.441874 -0.013554\n-4.371562 -4.442926 0.009041\nLi Ti Fe O\n1 1 5 8\ndirect\n0.769311 0.112808 0.082387 Li\n0.476402 0.002378 0.547739 Ti\n0.233299 0.112879 0.148596 Fe\n0.750452 0.849401 0.846068 Fe\n0.490854 0.499809 0.492920 Fe\n0.022735 0.546839 0.000458 Fe\n0.016476 0.499450 0.492721 Fe\n0.978956 0.731703 0.274602 O\n0.967033 0.233902 0.259457 O\n0.481812 0.221547 0.758004 O\n0.510022 0.233577 0.259197 O\n0.022916 0.279284 0.733659 O\n0.052505 0.768006 0.720049 O\n0.503977 0.765630 0.258328 O\n0.494081 0.767788 0.719565 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.524044248029141,
"density_atomic": 0.08845054677024564,
"volume": 169.58628914938413,
"volume_molar": 6.808483361491013,
"formula_full": "Li1 Ti1 Fe5 O8",
"formula_reduced": "LiTiFe5O8",
"formula_anonymous": "ABC5D8",
"energy": -119.53110942,
"energy_per_atom": -7.968740628000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.75510942,
"band_gap": 1.0674000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0000086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.818000Z",
"spacegroup": 8
},
{
"id": "mp-4657",
"created_at": "2022-09-04T14:42:15.372003Z",
"structure_string": "Li40 Ga8 O32\n1.0\n9.196004 0.000000 0.000000\n0.000000 9.269964 0.000000\n0.000000 0.000000 9.293236\nLi Ga O\n40 8 32\ndirect\n0.896594 0.381309 0.843014 Li\n0.396594 0.618691 0.656986 Li\n0.603406 0.881309 0.156986 Li\n0.103406 0.118691 0.343014 Li\n0.103406 0.618691 0.156986 Li\n0.603406 0.381309 0.343014 Li\n0.396594 0.118691 0.843014 Li\n0.896594 0.881309 0.656986 Li\n0.896458 0.126360 0.146751 Li\n0.396458 0.873640 0.353249 Li\n0.603542 0.626360 0.853249 Li\n0.103542 0.373640 0.646751 Li\n0.103542 0.873640 0.853249 Li\n0.603542 0.126360 0.646751 Li\n0.396458 0.373640 0.146751 Li\n0.896458 0.626360 0.353249 Li\n0.859232 0.387999 0.106495 Li\n0.359232 0.612001 0.393505 Li\n0.640768 0.887999 0.893505 Li\n0.836489 0.607489 0.619521 Li\n0.140768 0.612001 0.893505 Li\n0.640768 0.387999 0.606495 Li\n0.359232 0.112001 0.106495 Li\n0.859232 0.887999 0.393505 Li\n0.872580 0.146235 0.620925 Li\n0.372580 0.853765 0.879075 Li\n0.627420 0.646235 0.379075 Li\n0.127420 0.353765 0.120925 Li\n0.127420 0.853765 0.379075 Li\n0.627420 0.146235 0.120925 Li\n0.372580 0.353765 0.620925 Li\n0.872580 0.646235 0.879075 Li\n0.836489 0.107489 0.880479 Li\n0.336489 0.892511 0.619521 Li\n0.663511 0.607489 0.119521 Li\n0.163511 0.392511 0.380479 Li\n0.163511 0.892511 0.119521 Li\n0.663511 0.107489 0.380479 Li\n0.336489 0.392511 0.880479 Li\n0.140768 0.112001 0.606495 Li\n0.882724 0.354721 0.381973 Ga\n0.382724 0.645279 0.118027 Ga\n0.617276 0.854721 0.618027 Ga\n0.117276 0.145279 0.881973 Ga\n0.117276 0.645279 0.618027 Ga\n0.617276 0.354721 0.881973 Ga\n0.382724 0.145279 0.381973 Ga\n0.882724 0.854721 0.118027 Ga\n0.762149 0.250809 0.255086 O\n0.262149 0.749191 0.244914 O\n0.737851 0.750809 0.744914 O\n0.237851 0.249191 0.755086 O\n0.237851 0.749191 0.744914 O\n0.737851 0.250809 0.755086 O\n0.262149 0.249191 0.255086 O\n0.762149 0.750809 0.244914 O\n0.755895 0.490952 0.465598 O\n0.255895 0.509048 0.034402 O\n0.744105 0.990952 0.534402 O\n0.244105 0.009048 0.965598 O\n0.244105 0.509048 0.534402 O\n0.744105 0.490952 0.965598 O\n0.255895 0.009048 0.465598 O\n0.755895 0.990952 0.034402 O\n0.000359 0.466661 0.255659 O\n0.500359 0.533339 0.244341 O\n0.499641 0.966661 0.744341 O\n0.999641 0.033339 0.755659 O\n0.012584 0.750445 0.005457 O\n0.499641 0.466661 0.755659 O\n0.500359 0.033339 0.255659 O\n0.000359 0.966661 0.244341 O\n0.012584 0.250445 0.494543 O\n0.512584 0.749555 0.005457 O\n0.487416 0.750445 0.505457 O\n0.987416 0.249555 0.994543 O\n0.987416 0.749555 0.505457 O\n0.487416 0.250445 0.994543 O\n0.512584 0.249555 0.494543 O\n0.999641 0.533339 0.744341 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Ga",
"O"
],
"chemical_system": "Ga-Li-O",
"density": 2.824249252196112,
"density_atomic": 0.10098243107892943,
"volume": 792.2170138434354,
"volume_molar": 5.963552962290046,
"formula_full": "Li40 Ga8 O32",
"formula_reduced": "Li5GaO4",
"formula_anonymous": "AB4C5",
"energy": -437.934038,
"energy_per_atom": -5.474175475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.950038,
"band_gap": 3.8563,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0169095,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.026000Z",
"spacegroup": 61
},
{
"id": "mp-531956",
"created_at": "2022-09-04T14:42:15.371877Z",
"structure_string": "Hf9 Sc12 O36\n1.0\n6.177823 0.000000 0.000000\n-1.038058 6.105637 0.000000\n-2.154795 -2.516135 17.846995\nHf Sc O\n9 12 36\ndirect\n0.334834 0.336763 0.331584 Hf\n0.669192 0.670241 0.665096 Hf\n0.507485 0.038261 0.897128 Hf\n0.063139 0.888361 0.203019 Hf\n0.394257 0.220647 0.537892 Hf\n0.492607 0.971725 0.102187 Hf\n0.825112 0.299141 0.435505 Hf\n0.251093 0.562054 0.955683 Hf\n0.158723 0.629265 0.769148 Hf\n0.834181 0.370186 0.227046 Sc\n0.735589 0.442364 0.045645 Sc\n0.165644 0.700582 0.559338 Sc\n0.270103 0.448509 0.131441 Sc\n0.065156 0.773316 0.380357 Sc\n0.994161 0.997868 0.999174 Sc\n0.603266 0.786396 0.464059 Sc\n0.400516 0.106238 0.714363 Sc\n0.933253 0.110444 0.797454 Sc\n0.606622 0.892847 0.288221 Sc\n0.941540 0.226560 0.621752 Sc\n0.727282 0.556049 0.868979 Sc\n0.698843 0.092535 0.025590 O\n0.163737 0.310335 0.225237 O\n0.051751 0.423478 0.367359 O\n0.559009 0.317919 0.140260 O\n0.496413 0.640854 0.558520 O\n0.388248 0.756684 0.703278 O\n0.116812 0.339438 0.021260 O\n0.962152 0.571950 0.140763 O\n0.886710 0.646592 0.474028 O\n0.821938 0.977801 0.891956 O\n0.855936 0.697758 0.272532 O\n0.451129 0.672478 0.352668 O\n0.294616 0.903283 0.474503 O\n0.225752 0.982403 0.811289 O\n0.486477 0.647369 0.058516 O\n0.190428 0.028170 0.606259 O\n0.782002 0.006601 0.685478 O\n0.624311 0.226210 0.810067 O\n0.374040 0.779941 0.192491 O\n0.219225 0.994112 0.312035 O\n0.821550 0.976436 0.394810 O\n0.499069 0.360711 0.940399 O\n0.771090 0.010569 0.186891 O\n0.704698 0.115393 0.526528 O\n0.551072 0.328541 0.646785 O\n0.156096 0.307678 0.727847 O\n0.167217 0.007273 0.106892 O\n0.102575 0.341248 0.522040 O\n0.041659 0.437721 0.858076 O\n0.904834 0.647096 0.976882 O\n0.634647 0.246867 0.307430 O\n0.493479 0.333363 0.439273 O\n0.430037 0.681281 0.860597 O\n0.968967 0.579738 0.640997 O\n0.834629 0.674366 0.772785 O\n0.295099 0.907987 0.972610 O\n",
"nsites": 57,
"nelements": 3,
"elements": [
"Hf",
"Sc",
"O"
],
"chemical_system": "Hf-O-Sc",
"density": 6.714029303592062,
"density_atomic": 0.08467268116765797,
"volume": 673.1805254534921,
"volume_molar": 7.1122594406520925,
"formula_full": "Hf9 Sc12 O36",
"formula_reduced": "Hf3Sc4O12",
"formula_anonymous": "A3B4C12",
"energy": -570.4018899299999,
"energy_per_atom": -10.007050700526314,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.66988993,
"band_gap": 4.1098,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.298000Z",
"spacegroup": 1
},
{
"id": "mp-770935",
"created_at": "2022-09-04T14:42:15.405038Z",
"structure_string": "Na6 Cu2 P2 C2 O14\n1.0\n6.359118 0.000000 0.000000\n0.000000 5.439323 0.000000\n0.000000 0.339124 9.126604\nNa Cu P C O\n6 2 2 2 14\ndirect\n0.508259 0.997800 0.005498 Na\n0.815129 0.560892 0.168232 Na\n0.513685 0.497066 0.490372 Na\n0.013685 0.502934 0.509628 Na\n0.315129 0.439108 0.831768 Na\n0.008259 0.002200 0.994502 Na\n0.252762 0.049603 0.291823 Cu\n0.752762 0.950397 0.708177 Cu\n0.757979 0.039620 0.349220 P\n0.257979 0.960380 0.650780 P\n0.262621 0.496945 0.142028 C\n0.762621 0.503055 0.857972 C\n0.257384 0.668626 0.040469 O\n0.250261 0.265013 0.098090 O\n0.948623 0.945353 0.256124 O\n0.559442 0.977933 0.256302 O\n0.273309 0.534864 0.278710 O\n0.776880 0.316095 0.370975 O\n0.749068 0.886406 0.496570 O\n0.249068 0.113594 0.503430 O\n0.276880 0.683905 0.629025 O\n0.773309 0.465136 0.721290 O\n0.059442 0.022067 0.743698 O\n0.448623 0.054647 0.743876 O\n0.750261 0.734987 0.901910 O\n0.757384 0.331374 0.959531 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Cu",
"P",
"C",
"O"
],
"chemical_system": "C-Cu-Na-O-P",
"density": 3.0245398435212367,
"density_atomic": 0.08236115114694739,
"volume": 315.6828145057278,
"volume_molar": 7.31187055564024,
"formula_full": "Na6 Cu2 P2 C2 O14",
"formula_reduced": "Na3CuPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -169.63869251,
"energy_per_atom": -6.524565096538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.02069251,
"band_gap": 0.1594999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0016505,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.636000Z",
"spacegroup": 4
},
{
"id": "mp-555932",
"created_at": "2022-09-04T14:42:15.472430Z",
"structure_string": "Rb4 Er12 F40\n1.0\n4.106073 -7.111927 0.000000\n4.106073 7.111927 0.000000\n0.000000 0.000000 13.410464\nRb Er F\n4 12 40\ndirect\n0.666667 0.333333 0.258602 Rb\n0.000000 0.000000 0.499592 Rb\n0.333333 0.666667 0.758602 Rb\n0.000000 0.000000 0.999592 Rb\n0.505570 0.011139 0.512761 Er\n0.494430 0.988861 0.012761 Er\n0.494430 0.505570 0.012761 Er\n0.174339 0.825661 0.252647 Er\n0.011139 0.505570 0.012761 Er\n0.825661 0.174339 0.752647 Er\n0.348679 0.174339 0.752647 Er\n0.174339 0.348679 0.252647 Er\n0.988861 0.494430 0.512761 Er\n0.505570 0.494430 0.512761 Er\n0.651321 0.825661 0.252647 Er\n0.825661 0.651321 0.752647 Er\n0.777064 0.222936 0.049284 F\n0.109789 0.219578 0.722590 F\n0.341082 0.334961 0.882651 F\n0.665039 0.658918 0.882651 F\n0.959430 0.479715 0.686958 F\n0.222936 0.777064 0.549284 F\n0.333333 0.666667 0.299169 F\n0.006121 0.665039 0.382651 F\n0.333333 0.666667 0.969091 F\n0.658918 0.993879 0.382651 F\n0.006121 0.341082 0.382651 F\n0.520285 0.040570 0.686958 F\n0.777064 0.554127 0.049284 F\n0.993879 0.334961 0.882651 F\n0.815777 0.184223 0.576986 F\n0.222936 0.445873 0.549284 F\n0.780422 0.890211 0.722590 F\n0.665039 0.006121 0.882651 F\n0.554127 0.777064 0.549284 F\n0.109789 0.890211 0.722590 F\n0.184223 0.815777 0.076986 F\n0.890211 0.780422 0.222590 F\n0.520285 0.479715 0.686958 F\n0.219578 0.109789 0.222590 F\n0.184223 0.368446 0.076986 F\n0.334961 0.341082 0.382651 F\n0.445873 0.222936 0.049284 F\n0.658918 0.665039 0.382651 F\n0.479715 0.520285 0.186958 F\n0.040570 0.520285 0.186958 F\n0.334961 0.993879 0.382651 F\n0.815777 0.631554 0.576986 F\n0.666667 0.333333 0.469091 F\n0.341082 0.006121 0.882651 F\n0.993879 0.658918 0.882651 F\n0.368446 0.184223 0.576986 F\n0.666667 0.333333 0.799169 F\n0.890211 0.109789 0.222590 F\n0.631554 0.815777 0.076986 F\n0.479715 0.959430 0.186958 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Rb",
"Er",
"F"
],
"chemical_system": "Er-F-Rb",
"density": 6.591287191218891,
"density_atomic": 0.07149904981439427,
"volume": 783.2271917650858,
"volume_molar": 8.422686421194392,
"formula_full": "Rb4 Er12 F40",
"formula_reduced": "RbEr3F10",
"formula_anonymous": "AB3C10",
"energy": -376.1275986,
"energy_per_atom": -6.716564260714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.6475986,
"band_gap": 7.176500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.413000Z",
"spacegroup": 186
},
{
"id": "mp-1112187",
"created_at": "2022-09-04T14:42:15.481237Z",
"structure_string": "K2 In1 As1 Cl6\n1.0\n0.000000 5.428708 5.428708\n5.428708 0.000000 5.428708\n5.428708 5.428708 0.000000\nK In As Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 As\n0.767274 0.232726 0.232726 Cl\n0.232726 0.232726 0.767274 Cl\n0.232726 0.767274 0.767274 Cl\n0.232726 0.767274 0.232726 Cl\n0.767274 0.232726 0.767274 Cl\n0.767274 0.767274 0.232726 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"In",
"As",
"Cl"
],
"chemical_system": "As-Cl-In-K",
"density": 2.4943787392696968,
"density_atomic": 0.03125219727992508,
"volume": 319.9775014355078,
"volume_molar": 19.2694955367773,
"formula_full": "K2 In1 As1 Cl6",
"formula_reduced": "K2InAsCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.32857491,
"energy_per_atom": -3.632857491,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.64457491,
"band_gap": 0.5739999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.07e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.078000Z",
"spacegroup": 225
},
{
"id": "mp-1180145",
"created_at": "2022-09-04T14:42:15.497711Z",
"structure_string": "Ni1 H12 S1 O9\n1.0\n6.486662 4.107603 3.034472\n-3.068041 3.220290 3.730812\n-2.871505 -7.982860 5.546111\nNi H S O\n1 12 1 9\ndirect\n0.849394 0.994549 0.899164 Ni\n0.579938 0.559990 0.524005 H\n0.651599 0.430332 0.037984 H\n0.092206 0.560797 0.536109 H\n0.317549 0.083166 0.442890 H\n0.786373 0.239545 0.434382 H\n0.792618 0.215538 0.107917 H\n0.354023 0.661364 0.852859 H\n0.700912 0.208852 0.377094 H\n0.426761 0.830848 0.771732 H\n0.000776 0.680074 0.764762 H\n0.641640 0.017075 0.622240 H\n0.157443 0.626148 0.591417 H\n0.969993 0.470106 0.938799 S\n0.830053 0.676928 0.922586 O\n0.057621 0.351682 0.309874 O\n0.862387 0.300867 0.838731 O\n0.538387 0.929099 0.590663 O\n0.663736 0.264502 0.067933 O\n0.064442 0.553722 0.267451 O\n0.081184 0.574515 0.853318 O\n0.434416 0.043911 0.440700 O\n0.334548 0.820391 0.807388 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ni",
"H",
"S",
"O"
],
"chemical_system": "H-Ni-O-S",
"density": 0.9373241932027206,
"density_atomic": 0.05259427342047142,
"volume": 437.3099674963405,
"volume_molar": 11.450183391365162,
"formula_full": "Ni1 H12 S1 O9",
"formula_reduced": "NiH12SO9",
"formula_anonymous": "ABC9D12",
"energy": -109.44379403,
"energy_per_atom": -4.758425827391305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.71979403,
"band_gap": 0.3795999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9988623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.155000Z",
"spacegroup": 1
},
{
"id": "mp-558687",
"created_at": "2022-09-04T14:42:15.505649Z",
"structure_string": "As4 C8 S8 O12 F36\n1.0\n7.757233 0.000000 0.000000\n0.000000 7.956472 0.000000\n0.000000 0.000000 16.794597\nAs C S O F\n4 8 8 12 36\ndirect\n0.871267 0.750000 0.383060 As\n0.628733 0.250000 0.883060 As\n0.371267 0.750000 0.116940 As\n0.128733 0.250000 0.616940 As\n0.846174 0.411163 0.119485 C\n0.153826 0.911163 0.880515 C\n0.653826 0.588837 0.619485 C\n0.346174 0.411163 0.380515 C\n0.653826 0.911163 0.619485 C\n0.846174 0.088837 0.119485 C\n0.153826 0.588837 0.880515 C\n0.346174 0.088837 0.380515 C\n0.522352 0.250000 0.355956 S\n0.191635 0.250000 0.430211 S\n0.022352 0.250000 0.144044 S\n0.477648 0.750000 0.644044 S\n0.977648 0.750000 0.855956 S\n0.808365 0.750000 0.569789 S\n0.308365 0.750000 0.930211 S\n0.691635 0.250000 0.069789 S\n0.649008 0.250000 0.418116 O\n0.731317 0.750000 0.484832 O\n0.940798 0.750000 0.772227 O\n0.149008 0.250000 0.081884 O\n0.850992 0.750000 0.918116 O\n0.440798 0.750000 0.727773 O\n0.350992 0.750000 0.581884 O\n0.268683 0.250000 0.515168 O\n0.768683 0.250000 0.984832 O\n0.231317 0.750000 0.015168 O\n0.559202 0.250000 0.272227 O\n0.059202 0.250000 0.227773 O\n0.002929 0.905553 0.427351 F\n0.392166 0.971699 0.432503 F\n0.497071 0.094447 0.927351 F\n0.513888 0.250000 0.794332 F\n0.892166 0.528301 0.067497 F\n0.222127 0.521825 0.815110 F\n0.277873 0.478175 0.315110 F\n0.277873 0.021825 0.315110 F\n0.726172 0.905649 0.352037 F\n0.226172 0.594351 0.147963 F\n0.002929 0.594447 0.427351 F\n0.722127 0.521825 0.684890 F\n0.502929 0.905553 0.072649 F\n0.777873 0.021825 0.184890 F\n0.502929 0.594447 0.072649 F\n0.226172 0.905649 0.147963 F\n0.013888 0.250000 0.705668 F\n0.773828 0.405649 0.852037 F\n0.773828 0.094351 0.852037 F\n0.607834 0.471699 0.567497 F\n0.222127 0.978175 0.815110 F\n0.722127 0.978175 0.684890 F\n0.497071 0.405553 0.927351 F\n0.392166 0.528301 0.432503 F\n0.273828 0.094351 0.647963 F\n0.986112 0.750000 0.294332 F\n0.486112 0.750000 0.205668 F\n0.997071 0.094447 0.572649 F\n0.607834 0.028301 0.567497 F\n0.107834 0.471699 0.932503 F\n0.892166 0.971699 0.067497 F\n0.726172 0.594351 0.352037 F\n0.777873 0.478175 0.184890 F\n0.107834 0.028301 0.932503 F\n0.273828 0.405649 0.647963 F\n0.997071 0.405553 0.572649 F\n",
"nsites": 68,
"nelements": 5,
"elements": [
"As",
"C",
"S",
"O",
"F"
],
"chemical_system": "As-C-F-O-S",
"density": 2.4481616652902773,
"density_atomic": 0.06560122520287556,
"volume": 1036.5660060419007,
"volume_molar": 9.179921169728436,
"formula_full": "As4 C8 S8 O12 F36",
"formula_reduced": "AsC2S2(OF3)3",
"formula_anonymous": "AB2C2D3E9",
"energy": -370.03017134,
"energy_per_atom": -5.4416201667647055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.15417134,
"band_gap": 3.4096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.692000Z",
"spacegroup": 62
}
]
}