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=id&page=11569",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=11567",
"results": [
{
"id": "mp-850999",
"created_at": "2022-09-04T14:44:21.223846Z",
"structure_string": "Na4 Cr16 O48\n1.0\n-4.391647 4.391647 14.811659\n4.391647 -4.391647 14.811659\n4.391647 4.391647 -14.811659\nNa Cr O\n4 16 48\ndirect\n0.000000 0.500000 0.500000 Na\n0.250000 0.250000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.750000 0.750000 0.000000 Na\n0.037360 0.816778 0.506721 Cr\n0.280639 0.287360 0.720582 Cr\n0.969361 0.189943 0.506721 Cr\n0.537360 0.030639 0.220582 Cr\n0.439943 0.719361 0.006721 Cr\n0.810057 0.316778 0.779418 Cr\n0.683222 0.462640 0.493279 Cr\n0.566778 0.560057 0.279418 Cr\n0.183222 0.689943 0.220582 Cr\n0.066778 0.787360 0.006721 Cr\n0.939943 0.933222 0.720582 Cr\n0.310057 0.530639 0.493279 Cr\n0.212640 0.219361 0.279418 Cr\n0.780639 0.060057 0.993279 Cr\n0.469361 0.962640 0.779418 Cr\n0.712640 0.433222 0.993279 Cr\n0.869221 0.016453 0.269636 O\n0.643930 0.956880 0.176160 O\n0.945447 0.875000 0.570447 O\n0.143930 0.967770 0.687050 O\n0.369221 0.099586 0.852768 O\n0.125000 0.195447 0.570447 O\n0.043120 0.219280 0.687050 O\n0.206880 0.393930 0.676160 O\n0.400414 0.130779 0.147232 O\n0.849586 0.496818 0.230364 O\n0.838865 0.338865 0.500000 O\n0.588865 0.588865 0.000000 O\n0.411135 0.411135 0.000000 O\n0.661134 0.161134 0.500000 O\n0.266453 0.619221 0.769636 O\n0.983547 0.253182 0.852768 O\n0.717770 0.530720 0.323840 O\n0.532230 0.356070 0.312950 O\n0.625000 0.554553 0.429553 O\n0.246818 0.516453 0.147232 O\n0.003182 0.650414 0.769636 O\n0.280720 0.456880 0.312950 O\n0.969280 0.782230 0.676160 O\n0.304553 0.375000 0.429553 O\n0.445447 0.875000 0.070447 O\n0.780720 0.467770 0.823840 O\n0.469280 0.793120 0.187050 O\n0.746818 0.599586 0.730364 O\n0.503182 0.733547 0.352768 O\n0.125000 0.695447 0.070447 O\n0.217770 0.893930 0.187050 O\n0.032230 0.719280 0.176160 O\n0.766453 0.996818 0.647232 O\n0.483547 0.630779 0.730364 O\n0.088865 0.088865 0.000000 O\n0.911134 0.911134 0.000000 O\n0.161135 0.661135 0.500000 O\n0.338865 0.838865 0.500000 O\n0.900414 0.753182 0.269636 O\n0.349586 0.119221 0.352768 O\n0.543120 0.856070 0.823840 O\n0.706880 0.030720 0.812950 O\n0.625000 0.054553 0.929553 O\n0.380779 0.150414 0.647232 O\n0.606070 0.282230 0.812950 O\n0.804553 0.375000 0.929553 O\n0.106070 0.293120 0.323840 O\n0.880779 0.233547 0.230364 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Na",
"Cr",
"O"
],
"chemical_system": "Cr-Na-O",
"density": 2.458651629793629,
"density_atomic": 0.05951005720862984,
"volume": 1142.663999827898,
"volume_molar": 10.119534482865026,
"formula_full": "Na4 Cr16 O48",
"formula_reduced": "NaCr4O12",
"formula_anonymous": "AB4C12",
"energy": -508.01064157,
"energy_per_atom": -7.470744728970589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -443.05064157,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9878441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.208000Z",
"spacegroup": 142
},
{
"id": "mp-851",
"created_at": "2022-09-04T14:39:12.991091Z",
"structure_string": "Er1 Pd1\n1.0\n3.481012 0.000000 0.000000\n0.000000 3.481012 0.000000\n0.000000 0.000000 3.481012\nEr Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Er",
"Pd"
],
"chemical_system": "Er-Pd",
"density": 10.773926551133572,
"density_atomic": 0.04741474665666681,
"volume": 42.180969867499805,
"volume_molar": 12.70098689677012,
"formula_full": "Er1 Pd1",
"formula_reduced": "ErPd",
"formula_anonymous": "AB",
"energy": -11.60988929,
"energy_per_atom": -5.804944645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.60988929,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024923,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.635000Z",
"spacegroup": 221
},
{
"id": "mp-851029",
"created_at": "2022-09-04T14:40:58.452474Z",
"structure_string": "Li4 Ti3 Ni3 Sn2 O16\n1.0\n5.919346 0.000000 0.000000\n2.949556 5.172823 0.000000\n0.086129 0.028518 9.757209\nLi Ti Ni Sn O\n4 3 3 2 16\ndirect\n0.666593 0.667941 0.892527 Li\n0.012798 0.997392 0.992620 Li\n0.002614 0.000078 0.494373 Li\n0.334848 0.327705 0.398895 Li\n0.823860 0.340450 0.216463 Ti\n0.829607 0.829797 0.214317 Ti\n0.661131 0.162748 0.714856 Ti\n0.342621 0.829252 0.213084 Ni\n0.170574 0.168576 0.711263 Ni\n0.170814 0.659444 0.715493 Ni\n0.658508 0.669509 0.494166 Sn\n0.320241 0.340391 0.988499 Sn\n0.820427 0.325121 0.597878 O\n0.966591 0.517448 0.334854 O\n0.691054 0.654720 0.103492 O\n0.988092 0.005918 0.307292 O\n0.995985 0.025039 0.807338 O\n0.844813 0.832967 0.606015 O\n0.529058 0.503978 0.341604 O\n0.532880 0.961664 0.343435 O\n0.668370 0.167751 0.103118 O\n0.312696 0.843658 0.603600 O\n0.503634 0.033961 0.844183 O\n0.472347 0.492568 0.833620 O\n0.344068 0.307487 0.606541 O\n0.149882 0.172879 0.100559 O\n0.036118 0.481239 0.829223 O\n0.149774 0.680020 0.098530 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn-Ti",
"density": 4.67351419461975,
"density_atomic": 0.093719740861613,
"volume": 298.76309668146575,
"volume_molar": 6.425690793247414,
"formula_full": "Li4 Ti3 Ni3 Sn2 O16",
"formula_reduced": "Li4Ti3Ni3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -201.4148185,
"energy_per_atom": -7.193386375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.7998185,
"band_gap": 0.3098999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0008848,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.961000Z",
"spacegroup": 1
},
{
"id": "mp-851030",
"created_at": "2022-09-04T14:48:29.350907Z",
"structure_string": "Li8 Fe4 P4 H4 O20\n1.0\n9.609630 0.000000 0.000000\n0.000000 5.565404 0.000000\n0.000000 2.081391 8.064110\nLi Fe P H O\n8 4 4 4 20\ndirect\n0.837680 0.268672 0.313437 Li\n0.170399 0.332402 0.410757 Li\n0.662320 0.768672 0.313437 Li\n0.329601 0.832402 0.410757 Li\n0.670399 0.167598 0.589243 Li\n0.337680 0.231328 0.686563 Li\n0.829601 0.667598 0.589243 Li\n0.162320 0.731328 0.686563 Li\n0.131885 0.210496 0.013324 Fe\n0.368115 0.710496 0.013324 Fe\n0.631885 0.289504 0.986676 Fe\n0.868115 0.789504 0.986676 Fe\n0.477010 0.368779 0.311673 P\n0.022990 0.868779 0.311673 P\n0.977010 0.131221 0.688327 P\n0.522990 0.631221 0.688327 P\n0.375916 0.151282 0.022478 H\n0.124084 0.651282 0.022478 H\n0.875916 0.348718 0.977522 H\n0.624084 0.848718 0.977522 H\n0.815918 0.421566 0.049935 O\n0.684082 0.921566 0.049935 O\n0.473098 0.279116 0.147256 O\n0.081012 0.142563 0.262078 O\n0.026902 0.779116 0.147256 O\n0.418988 0.642563 0.262078 O\n0.630267 0.377416 0.367830 O\n0.379680 0.201914 0.439710 O\n0.869733 0.877416 0.367830 O\n0.120320 0.701914 0.439710 O\n0.879680 0.298086 0.560290 O\n0.130267 0.122584 0.632170 O\n0.620320 0.798086 0.560290 O\n0.369733 0.622584 0.632170 O\n0.581012 0.357437 0.737922 O\n0.973098 0.220884 0.852744 O\n0.918988 0.857437 0.737922 O\n0.526902 0.720884 0.852744 O\n0.315918 0.078434 0.950065 O\n0.184082 0.578434 0.950065 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.79845185272173,
"density_atomic": 0.09274706730445349,
"volume": 431.2804831736097,
"volume_molar": 6.493079441780724,
"formula_full": "Li8 Fe4 P4 H4 O20",
"formula_reduced": "Li2FePHO5",
"formula_anonymous": "ABCD2E5",
"energy": -273.46394758,
"energy_per_atom": -6.836598689500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.69994758,
"band_gap": 3.3896,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:43.264000Z",
"spacegroup": 14
},
{
"id": "mp-851033",
"created_at": "2022-09-04T14:40:21.709508Z",
"structure_string": "Li4 Co12 O4 F20\n1.0\n8.402636 0.000000 0.000000\n-2.785231 7.977192 0.000000\n-2.771478 -3.888416 6.970871\nLi Co O F\n4 12 4 20\ndirect\n0.480584 0.483940 0.477114 Li\n0.519789 0.002652 0.004429 Li\n0.033186 0.028997 0.529813 Li\n0.990370 0.499254 0.977029 Li\n0.287516 0.049881 0.241196 Co\n0.253833 0.226885 0.975873 Co\n0.762221 0.296937 0.541614 Co\n0.030281 0.235274 0.254705 Co\n0.513251 0.253750 0.782379 Co\n0.785011 0.533963 0.245840 Co\n0.208186 0.459356 0.748791 Co\n0.462965 0.753669 0.217513 Co\n0.968374 0.733511 0.720689 Co\n0.762058 0.802368 0.042886 Co\n0.249328 0.718781 0.467913 Co\n0.722604 0.969543 0.770548 Co\n0.278620 0.257127 0.760209 O\n0.778768 0.034117 0.034589 O\n0.000424 0.527987 0.750980 O\n0.256738 0.259648 0.215141 O\n0.048054 0.976534 0.280392 F\n0.549463 0.041063 0.281019 F\n0.500191 0.270197 0.542360 F\n0.765532 0.543332 0.994279 F\n0.943658 0.208334 0.466821 F\n0.759378 0.221182 0.767717 F\n0.558527 0.270027 0.054132 F\n0.264063 0.510467 0.537670 F\n0.714542 0.492599 0.439027 F\n0.455530 0.724304 0.957003 F\n0.241625 0.792860 0.253502 F\n0.726362 0.706357 0.763221 F\n0.038677 0.768170 0.502845 F\n0.235572 0.486215 0.036635 F\n0.997084 0.469733 0.227891 F\n0.714703 0.752037 0.261349 F\n0.512076 0.747411 0.471473 F\n0.235857 0.945054 0.952711 F\n0.444183 0.960557 0.721656 F\n0.950813 0.985924 0.729048 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.189707845326155,
"density_atomic": 0.0856066199494561,
"volume": 467.2535841692712,
"volume_molar": 7.034667136204647,
"formula_full": "Li4 Co12 O4 F20",
"formula_reduced": "LiCo3OF5",
"formula_anonymous": "ABC3D5",
"energy": -239.62198847,
"energy_per_atom": -5.99054971175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.97798847,
"band_gap": 1.6378,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.790000Z",
"spacegroup": 1
},
{
"id": "mp-851075",
"created_at": "2022-09-04T14:41:21.689927Z",
"structure_string": "Li16 V20 O48\n1.0\n9.193605 0.000000 0.000000\n0.000000 9.011711 0.000000\n0.000000 8.807002 12.829238\nLi V O\n16 20 48\ndirect\n0.912567 0.130851 0.797545 Li\n0.595211 0.755831 0.226003 Li\n0.325404 0.347057 0.530233 Li\n0.230531 0.506809 0.309352 Li\n0.730531 0.493191 0.190648 Li\n0.825404 0.652943 0.969767 Li\n0.095211 0.244169 0.273997 Li\n0.412567 0.869149 0.702455 Li\n0.587433 0.130851 0.297545 Li\n0.904789 0.755831 0.726003 Li\n0.174596 0.347057 0.030233 Li\n0.269469 0.506809 0.809352 Li\n0.769469 0.493191 0.690648 Li\n0.674596 0.652943 0.469767 Li\n0.404789 0.244169 0.773997 Li\n0.087433 0.869149 0.202455 Li\n0.033042 0.636104 0.118725 V\n0.533042 0.363896 0.381275 V\n0.466958 0.636104 0.618725 V\n0.966958 0.363896 0.881275 V\n0.749398 0.954192 0.006052 V\n0.618214 0.234199 0.650096 V\n0.884777 0.536197 0.357999 V\n0.472115 0.857944 0.892606 V\n0.972115 0.142056 0.607394 V\n0.384777 0.463803 0.142001 V\n0.118214 0.765801 0.849904 V\n0.249398 0.045808 0.493948 V\n0.750602 0.954192 0.506052 V\n0.881786 0.234199 0.150096 V\n0.615223 0.536197 0.857999 V\n0.027885 0.857944 0.392606 V\n0.527885 0.142056 0.107394 V\n0.115223 0.463803 0.642001 V\n0.381786 0.765801 0.349904 V\n0.250602 0.045808 0.993948 V\n0.424786 0.615254 0.315588 O\n0.135175 0.318669 0.602104 O\n0.325481 0.032415 0.894816 O\n0.120966 0.883341 0.068258 O\n0.625619 0.982604 0.913880 O\n0.809028 0.217246 0.662273 O\n0.563449 0.336783 0.522799 O\n0.717223 0.531310 0.304876 O\n0.018829 0.614945 0.261952 O\n0.818567 0.732343 0.065068 O\n0.505133 0.044898 0.730599 O\n0.932831 0.321656 0.460369 O\n0.005133 0.955102 0.769401 O\n0.432831 0.678344 0.039631 O\n0.318567 0.267657 0.434932 O\n0.063449 0.663217 0.977201 O\n0.518829 0.385055 0.238048 O\n0.217223 0.468690 0.195124 O\n0.309028 0.782754 0.837727 O\n0.125619 0.017396 0.586120 O\n0.825481 0.967585 0.605184 O\n0.635175 0.681331 0.897896 O\n0.620966 0.116659 0.431742 O\n0.924786 0.384746 0.184412 O\n0.075214 0.615254 0.815588 O\n0.379034 0.883341 0.568258 O\n0.364825 0.318669 0.102104 O\n0.174519 0.032415 0.394816 O\n0.874381 0.982604 0.413880 O\n0.690972 0.217246 0.162273 O\n0.782777 0.531310 0.804876 O\n0.481171 0.614945 0.761952 O\n0.936551 0.336783 0.022799 O\n0.681433 0.732343 0.565068 O\n0.567169 0.321656 0.960369 O\n0.994867 0.044898 0.230599 O\n0.067169 0.678344 0.539631 O\n0.494867 0.955102 0.269401 O\n0.181433 0.267657 0.934932 O\n0.981171 0.385055 0.738048 O\n0.282777 0.468690 0.695124 O\n0.436551 0.663217 0.477201 O\n0.190972 0.782754 0.337727 O\n0.374381 0.017396 0.086120 O\n0.879034 0.116659 0.931742 O\n0.674519 0.967585 0.105184 O\n0.864825 0.681331 0.397896 O\n0.575214 0.384746 0.684412 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 2.9649588555445563,
"density_atomic": 0.07902878914582902,
"volume": 1062.9037962988118,
"volume_molar": 7.620186042440252,
"formula_full": "Li16 V20 O48",
"formula_reduced": "Li4V5O12",
"formula_anonymous": "A4B5C12",
"energy": -654.13716869,
"energy_per_atom": -7.7873472463095235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.16116869,
"band_gap": 0.7449999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.2563127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.186000Z",
"spacegroup": 14
},
{
"id": "mp-851076",
"created_at": "2022-09-04T14:40:34.520376Z",
"structure_string": "Li5 Mn10 B10 O30\n1.0\n5.280101 0.000000 0.000000\n0.048846 5.790814 0.000000\n2.575661 1.142927 20.291848\nLi Mn B O\n5 10 10 30\ndirect\n0.391828 0.890216 0.894700 Li\n0.808687 0.914034 0.708970 Li\n0.013783 0.716537 0.310800 Li\n0.413816 0.316897 0.510551 Li\n0.613029 0.116251 0.108570 Li\n0.096850 0.887329 0.433459 Mn\n0.107421 0.908857 0.169986 Mn\n0.300536 0.707653 0.771579 Mn\n0.289040 0.675364 0.033162 Mn\n0.495651 0.485123 0.634015 Mn\n0.509360 0.515382 0.369484 Mn\n0.717532 0.326314 0.966502 Mn\n0.697541 0.285453 0.233129 Mn\n0.910090 0.105431 0.829158 Mn\n0.909511 0.115504 0.569688 Mn\n0.354056 0.979224 0.636647 B\n0.846838 0.826672 0.960400 B\n0.553745 0.779478 0.236521 B\n0.757070 0.591724 0.834475 B\n0.042772 0.615395 0.563474 B\n0.953773 0.381302 0.436597 B\n0.242875 0.410556 0.163123 B\n0.446810 0.213424 0.765332 B\n0.157533 0.177830 0.038404 B\n0.642744 0.015597 0.363270 B\n0.715931 0.010224 0.928461 O\n0.091725 0.986876 0.643307 O\n0.102327 0.822053 0.956014 O\n0.474301 0.821779 0.677975 O\n0.702723 0.930680 0.193522 O\n0.908617 0.743804 0.791456 O\n0.477965 0.841151 0.393769 O\n0.926751 0.809515 0.534391 O\n0.291883 0.783088 0.243396 O\n0.495712 0.615653 0.843474 O\n0.297755 0.590423 0.557207 O\n0.678603 0.623344 0.277483 O\n0.867382 0.424197 0.872583 O\n0.104153 0.532404 0.393870 O\n0.686947 0.650967 0.991354 O\n0.320788 0.334826 0.002516 O\n0.877799 0.441227 0.594148 O\n0.123486 0.603174 0.134500 O\n0.319944 0.398944 0.736054 O\n0.691872 0.386925 0.443182 O\n0.498050 0.387684 0.156515 O\n0.701241 0.193786 0.754396 O\n0.077031 0.224343 0.477635 O\n0.504236 0.131319 0.593986 O\n0.078590 0.235708 0.193343 O\n0.296522 0.038776 0.803353 O\n0.526254 0.209527 0.334225 O\n0.895585 0.187936 0.040741 O\n0.897690 0.991068 0.356947 O\n0.271557 0.007180 0.077364 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.137176936807371,
"density_atomic": 0.0886460203611207,
"volume": 620.4452244550222,
"volume_molar": 6.793469955523524,
"formula_full": "Li5 Mn10 B10 O30",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -450.02727254000007,
"energy_per_atom": -8.18231404618182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.73727254,
"band_gap": 0.0189999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.0202457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.055000Z",
"spacegroup": 1
},
{
"id": "mp-851082",
"created_at": "2022-09-04T14:39:49.620346Z",
"structure_string": "Mn15 Ni1 O32\n1.0\n5.811356 -5.835581 0.000000\n5.811356 5.835581 0.000000\n-0.048550 0.000000 8.235503\nMn Ni O\n15 1 32\ndirect\n0.999431 0.248792 0.248792 Mn\n0.000000 0.500000 0.500000 Mn\n0.000569 0.751208 0.751208 Mn\n0.750503 0.500000 0.249497 Mn\n0.750503 0.249497 0.500000 Mn\n0.751208 0.751208 0.000569 Mn\n0.751208 0.000569 0.751208 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.249497 0.750503 Mn\n0.500000 0.750503 0.249497 Mn\n0.500000 0.000000 0.500000 Mn\n0.248792 0.248792 0.999431 Mn\n0.249497 0.500000 0.750503 Mn\n0.248792 0.999431 0.248792 Mn\n0.249497 0.750503 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.013882 0.231332 0.013882 O\n0.013882 0.013882 0.231332 O\n0.014250 0.736099 0.514994 O\n0.014250 0.514994 0.736099 O\n0.985750 0.263901 0.485006 O\n0.985750 0.485006 0.263901 O\n0.986118 0.768668 0.986118 O\n0.986118 0.986118 0.768668 O\n0.764242 0.264236 0.264236 O\n0.765046 0.485094 0.485094 O\n0.764830 0.764830 0.764830 O\n0.768668 0.986118 0.986118 O\n0.735764 0.735764 0.235758 O\n0.736099 0.514994 0.014250 O\n0.735764 0.235758 0.735764 O\n0.736099 0.014250 0.514994 O\n0.514906 0.514906 0.234954 O\n0.514994 0.736099 0.014250 O\n0.514994 0.014250 0.736099 O\n0.514906 0.234954 0.514906 O\n0.485094 0.485094 0.765046 O\n0.485006 0.263901 0.985750 O\n0.485006 0.985750 0.263901 O\n0.485094 0.765046 0.485094 O\n0.263901 0.485006 0.985750 O\n0.264236 0.264236 0.764242 O\n0.263901 0.985750 0.485006 O\n0.264236 0.764242 0.264236 O\n0.231332 0.013882 0.013882 O\n0.235170 0.235170 0.235170 O\n0.234954 0.514906 0.514906 O\n0.235758 0.735764 0.735764 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Mn",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O",
"density": 4.146313768845887,
"density_atomic": 0.08593291211539753,
"volume": 558.5752748090487,
"volume_molar": 7.007956104074528,
"formula_full": "Mn15 Ni1 O32",
"formula_reduced": "Mn15NiO32",
"formula_anonymous": "AB15C32",
"energy": -383.23524102,
"energy_per_atom": -7.98406752125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.69024102,
"band_gap": 0.6348999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.0005403,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.008000Z",
"spacegroup": 166
},
{
"id": "mp-851087",
"created_at": "2022-09-04T14:40:19.488174Z",
"structure_string": "Li4 Fe4 O4 F8\n1.0\n3.327446 0.000013 0.000017\n0.000024 5.741472 -0.000039\n0.000054 -0.000065 11.954057\nLi Fe O F\n4 4 4 8\ndirect\n0.499997 0.499996 0.000006 Li\n0.999997 0.999996 0.000006 Li\n0.999996 0.000002 0.499994 Li\n0.499996 0.500001 0.499994 Li\n0.499999 0.831241 0.750003 Fe\n0.500029 0.168721 0.249997 Fe\n0.999998 0.331241 0.750001 Fe\n0.000032 0.668720 0.249998 Fe\n0.000031 0.998462 0.249997 O\n0.500029 0.498467 0.249997 O\n0.499999 0.501496 0.750002 O\n0.999999 0.001503 0.750002 O\n0.000043 0.333423 0.584451 F\n0.500044 0.833426 0.584450 F\n0.999995 0.333419 0.915554 F\n0.499997 0.833422 0.915553 F\n0.500013 0.166563 0.415547 F\n0.000010 0.666565 0.415546 F\n0.499997 0.166571 0.084450 F\n0.999998 0.666572 0.084450 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.396535634788291,
"density_atomic": 0.08757505242733474,
"volume": 228.37554127181332,
"volume_molar": 6.8765482784002465,
"formula_full": "Li4 Fe4 O4 F8",
"formula_reduced": "LiFeOF2",
"formula_anonymous": "ABCD2",
"energy": -126.5621384,
"energy_per_atom": -6.32810692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.0941384,
"band_gap": 1.559,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.669000Z",
"spacegroup": 194
},
{
"id": "mp-851088",
"created_at": "2022-09-04T14:45:39.219312Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n4.887497 8.470170 0.000000\n-4.887497 8.470170 0.000000\n0.000000 0.077847 14.076654\nLi V P O\n10 6 16 58\ndirect\n0.666309 0.236853 0.058970 Li\n0.664012 0.096551 0.559725 Li\n0.236853 0.666309 0.558970 Li\n0.096551 0.664012 0.059725 Li\n0.236420 0.100807 0.060155 Li\n0.100807 0.236420 0.560155 Li\n0.765119 0.334396 0.440183 Li\n0.334396 0.765119 0.940183 Li\n0.956106 0.021384 0.994659 Li\n0.021384 0.956106 0.494659 Li\n0.997282 0.565657 0.251126 V\n0.999623 0.437147 0.752142 V\n0.565657 0.997282 0.751126 V\n0.437147 0.999623 0.252142 V\n0.565169 0.435892 0.246370 V\n0.435892 0.565169 0.746370 V\n0.686307 0.224590 0.841042 P\n0.689150 0.088659 0.345039 P\n0.224590 0.686307 0.341042 P\n0.331479 0.334387 0.130955 P\n0.334387 0.331479 0.630955 P\n0.088659 0.689150 0.845039 P\n0.917605 0.780136 0.661824 P\n0.227083 0.087164 0.842102 P\n0.780136 0.917605 0.161824 P\n0.087164 0.227083 0.342102 P\n0.916457 0.307281 0.157757 P\n0.668400 0.664386 0.368779 P\n0.664386 0.668400 0.868779 P\n0.774439 0.315844 0.659506 P\n0.307281 0.916457 0.657757 P\n0.315844 0.774439 0.159506 P\n0.769719 0.231515 0.571011 O\n0.663556 0.259148 0.333093 O\n0.798928 0.010236 0.081912 O\n0.657065 0.082557 0.829023 O\n0.533139 0.381534 0.830561 O\n0.487511 0.325696 0.167624 O\n0.381534 0.533139 0.330561 O\n0.231515 0.769719 0.071011 O\n0.259148 0.663556 0.833093 O\n0.489046 0.186677 0.672881 O\n0.530215 0.095466 0.331356 O\n0.325696 0.487511 0.667624 O\n0.324751 0.339385 0.024769 O\n0.339385 0.324751 0.524769 O\n0.186677 0.489046 0.172881 O\n0.383804 0.088054 0.826551 O\n0.326131 0.188010 0.173158 O\n0.082557 0.657065 0.329023 O\n0.986818 0.805852 0.760003 O\n0.010236 0.798928 0.581912 O\n0.018537 0.773170 0.937785 O\n0.095466 0.530215 0.831356 O\n0.188010 0.326131 0.673158 O\n0.918080 0.743217 0.159888 O\n0.088054 0.383804 0.326551 O\n0.253781 0.088865 0.338844 O\n0.805852 0.986818 0.260003 O\n0.773170 0.018537 0.437785 O\n0.201040 0.011942 0.576379 O\n0.743217 0.918080 0.659888 O\n0.926182 0.618764 0.669965 O\n0.088865 0.253781 0.838844 O\n0.814231 0.666507 0.318042 O\n0.921016 0.462928 0.169263 O\n0.011942 0.201040 0.076379 O\n0.999746 0.231778 0.433925 O\n0.986703 0.211202 0.256795 O\n0.917424 0.341447 0.658917 O\n0.666507 0.814231 0.818042 O\n0.618764 0.926182 0.169965 O\n0.806272 0.522046 0.823019 O\n0.657586 0.682405 0.973699 O\n0.682405 0.657586 0.473699 O\n0.673887 0.512754 0.330622 O\n0.462928 0.921016 0.669263 O\n0.522046 0.806272 0.323019 O\n0.743746 0.342239 0.154943 O\n0.798878 0.206736 0.751722 O\n0.773651 0.204368 0.931976 O\n0.618520 0.473520 0.673916 O\n0.512754 0.673887 0.830622 O\n0.473520 0.618520 0.173916 O\n0.341447 0.917424 0.158917 O\n0.231778 0.999746 0.933925 O\n0.211202 0.986703 0.756795 O\n0.342239 0.743746 0.654943 O\n0.204368 0.773651 0.431976 O\n0.206736 0.798878 0.251722 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5625755889085995,
"density_atomic": 0.07722082677363142,
"volume": 1165.4886869293698,
"volume_molar": 7.798596585418042,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -683.03547132,
"energy_per_atom": -7.589283014666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.98947132,
"band_gap": 1.1904,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9911094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.956000Z",
"spacegroup": 9
},
{
"id": "mp-851089",
"created_at": "2022-09-04T14:42:18.990308Z",
"structure_string": "Fe10 O15 F5\n1.0\n3.193339 -3.439425 0.000000\n3.193339 3.439425 0.000000\n0.000000 0.000000 15.008235\nFe O F\n10 15 5\ndirect\n0.997805 0.002195 0.800099 Fe\n0.999679 0.000321 0.600069 Fe\n0.999679 0.000321 0.399931 Fe\n0.997805 0.002195 0.199901 Fe\n0.987282 0.012718 0.000000 Fe\n0.465784 0.534216 0.699869 Fe\n0.465784 0.534216 0.300131 Fe\n0.532599 0.467401 0.500000 Fe\n0.527088 0.472912 0.100339 Fe\n0.527088 0.472912 0.899661 Fe\n0.821879 0.178121 0.500000 O\n0.817028 0.182972 0.102559 O\n0.817028 0.182972 0.897441 O\n0.302354 0.311264 0.800395 O\n0.306865 0.307292 0.599875 O\n0.306865 0.307292 0.400125 O\n0.302354 0.311264 0.199605 O\n0.316978 0.297266 0.000000 O\n0.688736 0.697646 0.800395 O\n0.692708 0.693135 0.599875 O\n0.692708 0.693135 0.400125 O\n0.688736 0.697646 0.199605 O\n0.702734 0.683022 0.000000 O\n0.175680 0.824320 0.700818 O\n0.175680 0.824320 0.299182 O\n0.796931 0.203069 0.699741 F\n0.796931 0.203069 0.300259 F\n0.201229 0.798771 0.500000 F\n0.197990 0.802010 0.901648 F\n0.197990 0.802010 0.098352 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.500083882431002,
"density_atomic": 0.0909977740776887,
"volume": 329.6783938295866,
"volume_molar": 6.6178989772416195,
"formula_full": "Fe10 O15 F5",
"formula_reduced": "Fe2O3F",
"formula_anonymous": "AB2C3",
"energy": -218.46665153,
"energy_per_atom": -7.282221717666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.29165153,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.0020029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.948000Z",
"spacegroup": 38
},
{
"id": "mp-851090",
"created_at": "2022-09-04T14:41:54.038617Z",
"structure_string": "Sr8 La8 Cl40\n1.0\n15.184773 0.000000 0.000000\n0.000000 9.897807 0.000000\n0.000000 2.086913 10.331215\nSr La Cl\n8 8 40\ndirect\n0.975641 0.789165 0.714606 Sr\n0.518255 0.687373 0.664115 Sr\n0.524359 0.789165 0.214606 Sr\n0.981745 0.687373 0.164115 Sr\n0.018255 0.312627 0.835885 Sr\n0.475641 0.210835 0.785394 Sr\n0.481745 0.312627 0.335885 Sr\n0.024359 0.210835 0.285394 Sr\n0.233934 0.993301 0.612164 La\n0.266066 0.993301 0.112164 La\n0.263523 0.563700 0.959486 La\n0.236477 0.563700 0.459486 La\n0.763523 0.436300 0.540514 La\n0.736477 0.436300 0.040514 La\n0.733934 0.006699 0.887836 La\n0.766066 0.006699 0.387836 La\n0.917205 0.906329 0.948215 Cl\n0.555944 0.921418 0.852851 Cl\n0.582795 0.906329 0.448215 Cl\n0.802291 0.923849 0.663850 Cl\n0.944056 0.921418 0.352851 Cl\n0.147430 0.801937 0.861348 Cl\n0.697709 0.923849 0.163850 Cl\n0.730060 0.719792 0.961799 Cl\n0.352570 0.801937 0.361348 Cl\n0.128913 0.778846 0.530046 Cl\n0.331480 0.743710 0.699320 Cl\n0.769940 0.719792 0.461799 Cl\n0.371087 0.778846 0.030046 Cl\n0.168520 0.743710 0.199320 Cl\n0.672673 0.520713 0.755217 Cl\n0.907311 0.537082 0.934099 Cl\n0.432857 0.472213 0.880342 Cl\n0.932857 0.527787 0.619658 Cl\n0.407311 0.462918 0.565901 Cl\n0.172673 0.479287 0.744783 Cl\n0.827327 0.520713 0.255217 Cl\n0.592689 0.537082 0.434099 Cl\n0.067143 0.472213 0.380342 Cl\n0.567143 0.527787 0.119658 Cl\n0.092689 0.462918 0.065901 Cl\n0.327327 0.479287 0.244783 Cl\n0.831480 0.256290 0.800680 Cl\n0.628913 0.221154 0.969954 Cl\n0.230060 0.280208 0.538201 Cl\n0.668520 0.256290 0.300680 Cl\n0.871087 0.221154 0.469954 Cl\n0.647430 0.198063 0.638652 Cl\n0.269940 0.280208 0.038201 Cl\n0.302291 0.076151 0.836150 Cl\n0.852570 0.198063 0.138652 Cl\n0.055944 0.078582 0.647149 Cl\n0.197709 0.076151 0.336150 Cl\n0.417205 0.093671 0.551785 Cl\n0.444056 0.078582 0.147149 Cl\n0.082795 0.093671 0.051785 Cl\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sr",
"La",
"Cl"
],
"chemical_system": "Cl-La-Sr",
"density": 3.454589626206304,
"density_atomic": 0.036065282825936185,
"volume": 1552.7397988330165,
"volume_molar": 16.69788862897591,
"formula_full": "Sr8 La8 Cl40",
"formula_reduced": "SrLaCl5",
"formula_anonymous": "ABC5",
"energy": -283.82551119,
"energy_per_atom": -5.068312699821428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.26551119,
"band_gap": 3.3844,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.845000Z",
"spacegroup": 14
}
]
}