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=104",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=102",
"results": [
{
"id": "mp-581496",
"created_at": "2022-09-04T14:47:00.447921Z",
"structure_string": "Ce3 Ag4 Sn4\n1.0\n-2.168613 4.238579 8.287507\n2.168613 -4.238579 8.287507\n2.168613 4.238579 -8.287507\nCe Ag Sn\n3 4 4\ndirect\n0.179902 0.179902 0.000000 Ce\n0.820098 0.820098 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.583352 0.377517 0.205835 Ag\n0.828319 0.622483 0.205835 Ag\n0.416648 0.622483 0.794165 Ag\n0.171681 0.377517 0.794165 Ag\n0.311607 0.811607 0.500000 Sn\n0.159681 0.000000 0.159681 Sn\n0.840319 0.000000 0.840319 Sn\n0.688393 0.188393 0.500000 Sn\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ce",
"Ag",
"Sn"
],
"chemical_system": "Ag-Ce-Sn",
"density": 7.229741274446956,
"density_atomic": 0.03609993721904052,
"volume": 304.7096711901806,
"volume_molar": 16.68185937127804,
"formula_full": "Ce3 Ag4 Sn4",
"formula_reduced": "Ce3(AgSn)4",
"formula_anonymous": "A3B4C4",
"energy": -45.952465200000006,
"energy_per_atom": -4.177496836363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.952465200000006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4682186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.887000Z",
"spacegroup": 71
},
{
"id": "mp-776590",
"created_at": "2022-09-04T14:47:00.068644Z",
"structure_string": "Li18 P16 W6 O58\n1.0\n5.028002 -8.708756 0.000000\n5.028002 8.708756 0.000000\n0.000000 0.000000 14.036033\nLi P W O\n18 16 6 58\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.332590 0.232150 0.563222 Li\n0.332590 0.100440 0.063222 Li\n0.767850 0.667410 0.063222 Li\n0.666667 0.333333 0.381073 Li\n0.666667 0.333333 0.881073 Li\n0.899560 0.667410 0.563222 Li\n0.767850 0.100440 0.563222 Li\n0.100440 0.767850 0.936778 Li\n0.899560 0.232150 0.063222 Li\n0.232150 0.899560 0.436778 Li\n0.100440 0.332590 0.436778 Li\n0.333333 0.666667 0.618927 Li\n0.333333 0.666667 0.118927 Li\n0.232150 0.332590 0.936778 Li\n0.667410 0.899560 0.936778 Li\n0.667410 0.767850 0.436778 Li\n0.312784 0.226043 0.345755 P\n0.312784 0.086741 0.845755 P\n0.773957 0.687216 0.845755 P\n0.666667 0.333333 0.118421 P\n0.666667 0.333333 0.618421 P\n0.913259 0.687216 0.345755 P\n0.086741 0.773957 0.154245 P\n0.773957 0.086741 0.345755 P\n0.226043 0.913259 0.654245 P\n0.913259 0.226043 0.845755 P\n0.086741 0.312784 0.654245 P\n0.333333 0.666667 0.881579 P\n0.333333 0.666667 0.381579 P\n0.226043 0.312784 0.154245 P\n0.687216 0.913259 0.154245 P\n0.687216 0.773957 0.654245 P\n0.432803 0.432803 0.750000 W\n0.567197 0.567197 0.250000 W\n0.432803 0.000000 0.250000 W\n0.567197 0.000000 0.750000 W\n0.000000 0.567197 0.750000 W\n0.000000 0.432803 0.250000 W\n0.218255 0.218255 0.250000 O\n0.228071 0.221741 0.067784 O\n0.320243 0.243124 0.847551 O\n0.218255 0.000000 0.750000 O\n0.228071 0.006330 0.567784 O\n0.320243 0.077120 0.347551 O\n0.476608 0.364256 0.338339 O\n0.513241 0.318059 0.656259 O\n0.635744 0.523392 0.838339 O\n0.778259 0.771929 0.567784 O\n0.781745 0.781745 0.750000 O\n0.756876 0.679757 0.347551 O\n0.513241 0.195182 0.156259 O\n0.476608 0.112352 0.838339 O\n0.681941 0.486759 0.156259 O\n0.666667 0.333333 0.010738 O\n0.666667 0.333333 0.510738 O\n0.804818 0.486759 0.656259 O\n0.635744 0.112352 0.338339 O\n0.681941 0.195182 0.656259 O\n0.922880 0.679757 0.847551 O\n0.000000 0.781745 0.250000 O\n0.993670 0.771929 0.067784 O\n0.006330 0.778259 0.432216 O\n0.887648 0.523392 0.338339 O\n0.804818 0.318059 0.156259 O\n0.077120 0.756876 0.652449 O\n0.887648 0.364256 0.838339 O\n0.756876 0.077120 0.847551 O\n0.221741 0.993670 0.932216 O\n0.778259 0.006330 0.067784 O\n0.781745 0.000000 0.250000 O\n0.243124 0.922880 0.152449 O\n0.112352 0.635744 0.161661 O\n0.922880 0.243124 0.347551 O\n0.195182 0.681941 0.843741 O\n0.112352 0.476608 0.661661 O\n0.993670 0.221741 0.567784 O\n0.006330 0.228071 0.932216 O\n0.000000 0.218255 0.750000 O\n0.077120 0.320243 0.152449 O\n0.318059 0.804818 0.343741 O\n0.364256 0.887648 0.661661 O\n0.195182 0.513241 0.343741 O\n0.333333 0.666667 0.989262 O\n0.333333 0.666667 0.489262 O\n0.318059 0.513241 0.843741 O\n0.523392 0.887648 0.161661 O\n0.486759 0.804818 0.843741 O\n0.243124 0.320243 0.652449 O\n0.221741 0.228071 0.432216 O\n0.364256 0.476608 0.161661 O\n0.486759 0.681941 0.343741 O\n0.523392 0.635744 0.661661 O\n0.679757 0.922880 0.652449 O\n0.771929 0.993670 0.432216 O\n0.679757 0.756876 0.152449 O\n0.771929 0.778259 0.932216 O\n",
"nsites": 98,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 3.581942579007909,
"density_atomic": 0.07972602930077398,
"volume": 1229.2095926449033,
"volume_molar": 7.553544071887621,
"formula_full": "Li18 P16 W6 O58",
"formula_reduced": "Li9P8W3O29",
"formula_anonymous": "A3B8C9D29",
"energy": -738.99463017,
"energy_per_atom": -7.54076153234694,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -672.52063017,
"band_gap": 4.3885000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 17.9995518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.481000Z",
"spacegroup": 165
},
{
"id": "mp-1206915",
"created_at": "2022-09-04T14:47:00.070312Z",
"structure_string": "Co1 Ag1 F3\n1.0\n4.383699 0.000000 0.000000\n0.000000 4.383699 0.000000\n0.000000 0.000000 4.383699\nCo Ag F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Co",
"Ag",
"F"
],
"chemical_system": "Ag-Co-F",
"density": 4.411440354630911,
"density_atomic": 0.059353703838794555,
"volume": 84.24074112678909,
"volume_molar": 10.146192015844898,
"formula_full": "Co1 Ag1 F3",
"formula_reduced": "CoAgF3",
"formula_anonymous": "ABC3",
"energy": -19.91811142,
"energy_per_atom": -3.983622284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.89411142,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8372664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.480000Z",
"spacegroup": 221
},
{
"id": "mp-1101891",
"created_at": "2022-09-04T14:47:00.357085Z",
"structure_string": "La4 Sb4 Se4\n1.0\n18.584195 0.000000 0.000000\n0.000000 4.281219 0.000000\n0.000000 4.277162 4.306168\nLa Sb Se\n4 4 4\ndirect\n0.148709 0.475832 0.769067 La\n0.648709 0.524168 0.730933 La\n0.851291 0.524168 0.230933 La\n0.351291 0.475832 0.269067 La\n0.498305 0.974770 0.773875 Sb\n0.998305 0.025230 0.726125 Sb\n0.501695 0.025230 0.226125 Sb\n0.001695 0.974770 0.273875 Sb\n0.314990 0.476369 0.766452 Se\n0.814990 0.523631 0.733548 Se\n0.685010 0.523631 0.233548 Se\n0.185010 0.476369 0.266452 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"Sb",
"Se"
],
"chemical_system": "La-Sb-Se",
"density": 6.584263062343836,
"density_atomic": 0.035025075394968956,
"volume": 342.611682192801,
"volume_molar": 17.19379813487861,
"formula_full": "La4 Sb4 Se4",
"formula_reduced": "LaSbSe",
"formula_anonymous": "ABC",
"energy": -70.95644293000001,
"energy_per_atom": -5.913036910833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.30044293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024291,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.738000Z",
"spacegroup": 14
},
{
"id": "mp-758142",
"created_at": "2022-09-04T14:47:00.388460Z",
"structure_string": "Li6 Ti1 Fe3 P6 O24\n1.0\n8.577264 0.000000 0.000000\n4.107318 7.595455 0.000000\n4.089045 2.457388 7.203990\nLi Ti Fe P O\n6 1 3 6 24\ndirect\n0.972899 0.000111 0.991756 Li\n0.253277 0.642961 0.846644 Li\n0.519911 0.502989 0.492005 Li\n0.718088 0.347438 0.152242 Li\n0.345818 0.154697 0.711780 Li\n0.154635 0.717918 0.345963 Li\n0.148885 0.149350 0.150401 Ti\n0.853647 0.861072 0.852511 Fe\n0.645941 0.646183 0.635678 Fe\n0.351669 0.351182 0.349615 Fe\n0.950013 0.556253 0.252511 P\n0.554460 0.254269 0.950360 P\n0.252078 0.952245 0.552960 P\n0.756105 0.041114 0.454552 P\n0.452121 0.755320 0.035759 P\n0.043732 0.460331 0.757012 P\n0.868915 0.501433 0.716921 O\n0.706073 0.878347 0.483364 O\n0.941655 0.735679 0.082239 O\n0.461629 0.709738 0.877745 O\n0.760346 0.560331 0.408820 O\n0.010489 0.382719 0.193752 O\n0.741008 0.096584 0.918293 O\n0.534610 0.423534 0.771374 O\n0.407342 0.759407 0.560820 O\n0.821683 0.997916 0.610646 O\n0.914923 0.071926 0.260013 O\n0.621010 0.808460 0.982477 O\n0.382777 0.189315 0.015516 O\n0.095816 0.922553 0.743625 O\n0.188877 0.008687 0.384878 O\n0.595377 0.229917 0.438473 O\n0.438418 0.596537 0.224851 O\n0.262365 0.919198 0.070748 O\n0.025038 0.615058 0.812098 O\n0.229180 0.434825 0.594978 O\n0.537884 0.310199 0.102110 O\n0.067788 0.267318 0.918265 O\n0.313326 0.101978 0.530965 O\n0.100190 0.533912 0.316282 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Ti",
"density": 2.925592949773846,
"density_atomic": 0.08522839647671081,
"volume": 469.3271451015771,
"volume_molar": 7.0658853257266045,
"formula_full": "Li6 Ti1 Fe3 P6 O24",
"formula_reduced": "Li6TiFe3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -299.76034541,
"energy_per_atom": -7.49400863525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.50434541,
"band_gap": 1.3799,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.681000Z",
"spacegroup": 1
},
{
"id": "mp-1026868",
"created_at": "2022-09-04T14:47:00.404360Z",
"structure_string": "Mg14 Cr1 Cu1\n1.0\n6.274426 0.000000 -0.000000\n-3.137213 5.433812 -0.000000\n0.000000 -0.000000 9.935446\nMg Cr Cu\n14 1 1\ndirect\n0.165272 0.832636 0.125000 Mg\n0.168842 0.834420 0.625000 Mg\n0.667364 0.334728 0.125000 Mg\n0.665580 0.331158 0.625000 Mg\n0.667364 0.832636 0.125000 Mg\n0.665580 0.834420 0.625000 Mg\n0.327498 0.172502 0.371737 Mg\n0.327498 0.172502 0.878263 Mg\n0.327498 0.654997 0.371737 Mg\n0.327498 0.654997 0.878263 Mg\n0.845003 0.172502 0.371737 Mg\n0.845003 0.172502 0.878263 Mg\n0.833333 0.666667 0.374957 Mg\n0.833333 0.666667 0.875043 Mg\n0.166667 0.333333 0.625000 Cr\n0.166667 0.333333 0.125000 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"Cu"
],
"chemical_system": "Cr-Cu-Mg",
"density": 2.234441401944169,
"density_atomic": 0.04723392168704489,
"volume": 338.73960553202187,
"volume_molar": 12.74960990937944,
"formula_full": "Mg14 Cr1 Cu1",
"formula_reduced": "Mg14CrCu",
"formula_anonymous": "ABC14",
"energy": -34.75440107,
"energy_per_atom": -2.172150066875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.75440107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7510502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.467000Z",
"spacegroup": 187
},
{
"id": "mp-705014",
"created_at": "2022-09-04T14:47:00.405023Z",
"structure_string": "Ni8 P16 C44 S8 O12 F96\n1.0\n10.591614 0.000000 0.000000\n0.000000 14.414952 0.000000\n0.000000 0.000000 19.008355\nNi P C S O F\n8 16 44 8 12 96\ndirect\n0.008473 0.202284 0.181981 Ni\n0.008473 0.797716 0.681981 Ni\n0.991527 0.202284 0.318019 Ni\n0.491527 0.702284 0.181981 Ni\n0.508473 0.297716 0.818019 Ni\n0.991527 0.797716 0.818019 Ni\n0.491527 0.297716 0.681981 Ni\n0.508473 0.702284 0.318019 Ni\n0.139336 0.902163 0.836602 P\n0.299416 0.351888 0.680192 P\n0.200584 0.851888 0.680192 P\n0.799416 0.148112 0.319808 P\n0.360664 0.402163 0.836602 P\n0.200584 0.148112 0.180192 P\n0.139336 0.097837 0.336602 P\n0.860664 0.902163 0.663398 P\n0.700584 0.351888 0.819808 P\n0.799416 0.851888 0.819808 P\n0.639336 0.402163 0.663398 P\n0.299416 0.648112 0.180192 P\n0.860664 0.097837 0.163398 P\n0.700584 0.648112 0.319808 P\n0.360664 0.597837 0.336602 P\n0.639336 0.597837 0.163398 P\n0.823350 0.746451 0.323881 C\n0.000000 0.699196 0.750000 C\n0.250091 0.369909 0.913206 C\n0.823350 0.253549 0.823881 C\n0.323350 0.246451 0.176119 C\n0.892985 0.973108 0.132808 C\n0.176650 0.253549 0.676119 C\n0.502315 0.222996 0.607037 C\n0.749909 0.630091 0.086794 C\n0.497685 0.222996 0.892963 C\n0.234993 0.422255 0.601954 C\n0.002315 0.722996 0.892963 C\n0.676650 0.753549 0.823881 C\n0.392985 0.473108 0.367192 C\n0.765007 0.577745 0.398046 C\n0.734993 0.922255 0.898046 C\n0.676650 0.246451 0.323881 C\n0.323350 0.753549 0.676119 C\n0.749909 0.369909 0.586794 C\n0.500000 0.199196 0.750000 C\n0.892985 0.026892 0.632808 C\n0.734993 0.077745 0.398046 C\n0.750091 0.130091 0.086794 C\n0.607015 0.473108 0.132808 C\n0.497685 0.777004 0.392963 C\n0.392985 0.526892 0.867192 C\n0.107015 0.026892 0.867192 C\n0.500000 0.800804 0.250000 C\n0.234993 0.577745 0.101954 C\n0.997685 0.722996 0.607037 C\n0.000000 0.300804 0.250000 C\n0.750091 0.869909 0.586794 C\n0.502315 0.777004 0.107037 C\n0.249909 0.869909 0.913206 C\n0.249909 0.130091 0.413206 C\n0.265007 0.077745 0.101954 C\n0.107015 0.973108 0.367192 C\n0.250091 0.630091 0.413206 C\n0.176650 0.746451 0.176119 C\n0.607015 0.526892 0.632808 C\n0.765007 0.422255 0.898046 C\n0.997685 0.277004 0.107037 C\n0.265007 0.922255 0.601954 C\n0.002315 0.277004 0.392963 C\n0.219686 0.565920 0.260985 S\n0.219686 0.434080 0.760985 S\n0.719686 0.934080 0.739015 S\n0.780314 0.434080 0.739015 S\n0.280314 0.065920 0.260985 S\n0.280314 0.934080 0.760985 S\n0.719686 0.065920 0.239015 S\n0.780314 0.565920 0.239015 S\n0.495426 0.825536 0.441411 O\n0.000000 0.617489 0.750000 O\n0.500000 0.117489 0.750000 O\n0.504574 0.825536 0.058589 O\n0.995426 0.674464 0.558589 O\n0.004574 0.325536 0.441411 O\n0.500000 0.882511 0.250000 O\n0.504574 0.174464 0.558589 O\n0.004574 0.674464 0.941411 O\n0.995426 0.325536 0.058589 O\n0.000000 0.382511 0.250000 O\n0.495426 0.174464 0.941411 O\n0.556303 0.526184 0.567167 F\n0.211806 0.081296 0.868592 F\n0.110161 0.557162 0.106039 F\n0.254286 0.626814 0.041725 F\n0.389839 0.057162 0.106039 F\n0.195927 0.713324 0.398347 F\n0.181764 0.139935 0.473460 F\n0.254286 0.373186 0.541725 F\n0.211806 0.918704 0.368592 F\n0.711806 0.581296 0.631408 F\n0.556303 0.473816 0.067167 F\n0.201052 0.996403 0.097189 F\n0.701052 0.496403 0.402811 F\n0.389839 0.942838 0.606039 F\n0.201052 0.003597 0.597189 F\n0.554620 0.218150 0.324155 F\n0.610161 0.942838 0.893961 F\n0.693374 0.697731 0.766791 F\n0.977180 0.933075 0.177412 F\n0.943697 0.026184 0.567167 F\n0.193374 0.197731 0.733209 F\n0.306626 0.302269 0.233209 F\n0.804073 0.713324 0.101653 F\n0.054620 0.281850 0.675845 F\n0.788194 0.081296 0.631408 F\n0.054620 0.718150 0.175845 F\n0.318236 0.639935 0.473460 F\n0.943697 0.973816 0.067167 F\n0.298948 0.496403 0.097189 F\n0.554620 0.781850 0.824155 F\n0.745714 0.373186 0.958275 F\n0.788194 0.918704 0.131408 F\n0.843834 0.568149 0.074357 F\n0.754286 0.873186 0.958275 F\n0.245714 0.126814 0.041725 F\n0.056303 0.026184 0.932833 F\n0.681764 0.639935 0.026540 F\n0.181764 0.860065 0.973460 F\n0.693374 0.302269 0.266791 F\n0.656166 0.931851 0.574357 F\n0.701052 0.503597 0.902811 F\n0.843834 0.431851 0.574357 F\n0.798948 0.996403 0.402811 F\n0.745714 0.626814 0.458275 F\n0.806626 0.802269 0.266791 F\n0.522820 0.566925 0.677412 F\n0.193374 0.802269 0.233209 F\n0.443697 0.473816 0.432833 F\n0.803501 0.201746 0.882694 F\n0.696499 0.701746 0.882694 F\n0.022820 0.933075 0.322588 F\n0.945380 0.718150 0.324155 F\n0.303501 0.701746 0.617306 F\n0.977180 0.066925 0.677412 F\n0.818236 0.860065 0.526540 F\n0.303501 0.298254 0.117306 F\n0.477180 0.433075 0.322588 F\n0.803501 0.798254 0.382694 F\n0.022820 0.066925 0.822588 F\n0.196499 0.798254 0.117306 F\n0.477180 0.566925 0.822588 F\n0.304073 0.213324 0.398347 F\n0.798948 0.003597 0.902811 F\n0.196499 0.201746 0.617306 F\n0.445380 0.781850 0.675845 F\n0.318236 0.360065 0.973460 F\n0.056303 0.973816 0.432833 F\n0.298948 0.503597 0.597189 F\n0.711806 0.418704 0.131408 F\n0.110161 0.442838 0.606039 F\n0.343834 0.068149 0.425643 F\n0.695927 0.213324 0.101653 F\n0.156166 0.568149 0.425643 F\n0.681764 0.360065 0.526540 F\n0.945380 0.281850 0.824155 F\n0.610161 0.057162 0.393961 F\n0.656166 0.068149 0.074357 F\n0.889839 0.557162 0.393961 F\n0.443697 0.526184 0.932833 F\n0.696499 0.298254 0.382694 F\n0.889839 0.442838 0.893961 F\n0.343834 0.931851 0.925643 F\n0.818236 0.139935 0.026540 F\n0.288194 0.581296 0.868592 F\n0.245714 0.873186 0.541725 F\n0.304073 0.786676 0.898347 F\n0.195927 0.286676 0.898347 F\n0.306626 0.697731 0.733209 F\n0.156166 0.431851 0.925643 F\n0.804073 0.286676 0.601653 F\n0.695927 0.786676 0.601653 F\n0.754286 0.126814 0.458275 F\n0.445380 0.218150 0.175845 F\n0.806626 0.197731 0.766791 F\n0.288194 0.418704 0.368592 F\n0.522820 0.433075 0.177412 F\n",
"nsites": 184,
"nelements": 6,
"elements": [
"Ni",
"P",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-Ni-O-P-S",
"density": 2.1547885302532945,
"density_atomic": 0.06340126792663141,
"volume": 2902.150162247964,
"volume_molar": 9.49845477375765,
"formula_full": "Ni8 P16 C44 S8 O12 F96",
"formula_reduced": "Ni2P4C11S2(OF8)3",
"formula_anonymous": "A2B2C3D4E11F24",
"energy": -1076.59129021,
"energy_per_atom": -5.851039620706521,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -999.64329021,
"band_gap": 4.396599999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004816,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.688000Z",
"spacegroup": 60
},
{
"id": "mp-1111721",
"created_at": "2022-09-04T14:47:00.407313Z",
"structure_string": "Rb2 As1 Au1 Br6\n1.0\n0.000000 5.490074 5.490074\n5.490074 0.000000 5.490074\n5.490074 5.490074 0.000000\nRb As Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Au\n0.754936 0.245064 0.245064 Br\n0.245064 0.245064 0.754936 Br\n0.245064 0.754936 0.754936 Br\n0.245064 0.754936 0.245064 Br\n0.754936 0.245064 0.754936 Br\n0.754936 0.754936 0.245064 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"As",
"Au",
"Br"
],
"chemical_system": "As-Au-Br-Rb",
"density": 4.6273475563824915,
"density_atomic": 0.03021589129982214,
"volume": 330.9516803847803,
"volume_molar": 19.930376040356776,
"formula_full": "Rb2 As1 Au1 Br6",
"formula_reduced": "Rb2AsAuBr6",
"formula_anonymous": "ABC2D6",
"energy": -31.76271257,
"energy_per_atom": -3.1762712570000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.55871257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.970000Z",
"spacegroup": 225
},
{
"id": "mp-1174228",
"created_at": "2022-09-04T14:47:00.408677Z",
"structure_string": "Li8 Co6 O14\n1.0\n5.102162 0.000000 0.000000\n1.611709 7.507852 0.000000\n2.463959 3.342857 6.471880\nLi Co O\n8 6 14\ndirect\n0.490372 0.787901 0.639275 Li\n0.504732 0.069296 0.781767 Li\n0.500368 0.360247 0.925779 Li\n0.499632 0.639753 0.074221 Li\n0.495268 0.930704 0.218233 Li\n0.509628 0.212099 0.360725 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.993363 0.576005 0.783584 Co\n0.006637 0.423995 0.216416 Co\n0.006654 0.859200 0.925490 Co\n0.993346 0.140800 0.074510 Co\n0.002844 0.718554 0.363936 Co\n0.997156 0.281446 0.636064 Co\n0.238302 0.742028 0.495324 O\n0.228522 0.025233 0.669723 O\n0.208574 0.317429 0.804124 O\n0.227801 0.621766 0.930430 O\n0.216361 0.904508 0.067419 O\n0.216822 0.188872 0.196333 O\n0.240448 0.457871 0.361205 O\n0.783178 0.811128 0.803667 O\n0.783639 0.095492 0.932581 O\n0.772199 0.378234 0.069570 O\n0.791426 0.682571 0.195876 O\n0.771478 0.974767 0.330277 O\n0.761698 0.257972 0.504676 O\n0.759552 0.542129 0.638795 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.240664198544716,
"density_atomic": 0.11294256027094536,
"volume": 247.91362912996618,
"volume_molar": 5.332038467653903,
"formula_full": "Li8 Co6 O14",
"formula_reduced": "Li4Co3O7",
"formula_anonymous": "A3B4C7",
"energy": -174.12893684,
"energy_per_atom": -6.218890601428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.68293684,
"band_gap": 0.0036999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6055982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.664000Z",
"spacegroup": 2
},
{
"id": "mp-1216702",
"created_at": "2022-09-04T14:47:00.408789Z",
"structure_string": "U1 F3\n1.0\n2.091735 -3.622991 0.000000\n2.091735 3.622991 0.000000\n0.000000 0.000000 4.638622\nU F\n1 3\ndirect\n0.000000 0.000000 0.500000 U\n0.666667 0.333333 0.390513 F\n0.333333 0.666667 0.609487 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"U",
"F"
],
"chemical_system": "F-U",
"density": 6.96808954300041,
"density_atomic": 0.056894081917950395,
"volume": 70.306082199702,
"volume_molar": 10.584828082268398,
"formula_full": "U1 F3",
"formula_reduced": "UF3",
"formula_anonymous": "AB3",
"energy": -31.88372942,
"energy_per_atom": -7.970932355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.49772942,
"band_gap": 0.0849000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.631000Z",
"spacegroup": 164
},
{
"id": "mp-1022526",
"created_at": "2022-09-04T14:47:00.089033Z",
"structure_string": "K2 Mg12 Co2\n1.0\n4.558556 0.000000 0.000000\n0.000000 6.114684 0.000000\n0.000000 0.000000 14.483179\nK Mg Co\n2 12 2\ndirect\n0.500000 0.500000 0.213765 K\n0.500000 0.000000 0.713765 K\n0.000000 0.751362 0.043899 Mg\n0.000000 0.248638 0.043899 Mg\n0.000000 0.000000 0.320299 Mg\n0.500000 0.262459 0.417571 Mg\n0.500000 0.737541 0.417571 Mg\n0.500000 0.000000 0.144691 Mg\n0.000000 0.251362 0.543899 Mg\n0.000000 0.748638 0.543899 Mg\n0.000000 0.500000 0.820299 Mg\n0.500000 0.762459 0.917571 Mg\n0.500000 0.237541 0.917571 Mg\n0.500000 0.500000 0.644691 Mg\n0.000000 0.500000 0.398305 Co\n0.000000 0.000000 0.898305 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"Co"
],
"chemical_system": "Co-K-Mg",
"density": 2.0061209552157586,
"density_atomic": 0.03963280149027197,
"volume": 403.7060060951599,
"volume_molar": 15.194839964765444,
"formula_full": "K2 Mg12 Co2",
"formula_reduced": "KMg6Co",
"formula_anonymous": "ABC6",
"energy": -30.61080955,
"energy_per_atom": -1.913175596875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.61080955,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.011654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.839000Z",
"spacegroup": 38
},
{
"id": "mp-1192877",
"created_at": "2022-09-04T14:46:54.788416Z",
"structure_string": "Ti6 Al16 Co7\n1.0\n-5.885379 -5.885379 0.000000\n-5.885379 0.000000 -5.885379\n0.000000 -5.885379 -5.885379\nTi Al Co\n6 16 7\ndirect\n0.690582 0.309418 0.309418 Ti\n0.690582 0.309418 0.690582 Ti\n0.690582 0.690582 0.309418 Ti\n0.309418 0.690582 0.690582 Ti\n0.309418 0.690582 0.309418 Ti\n0.309418 0.309418 0.690582 Ti\n0.643645 0.118785 0.118785 Al\n0.118785 0.643645 0.118785 Al\n0.118785 0.118785 0.643645 Al\n0.118785 0.118785 0.118785 Al\n0.356355 0.881215 0.881215 Al\n0.881215 0.356355 0.881215 Al\n0.881215 0.881215 0.356355 Al\n0.881215 0.881215 0.881215 Al\n0.981249 0.339584 0.339584 Al\n0.339584 0.981249 0.339584 Al\n0.339584 0.339584 0.981249 Al\n0.339584 0.339584 0.339584 Al\n0.018751 0.660416 0.660416 Al\n0.660416 0.018751 0.660416 Al\n0.660416 0.660416 0.018751 Al\n0.660416 0.660416 0.660416 Al\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ti",
"Al",
"Co"
],
"chemical_system": "Al-Co-Ti",
"density": 4.608153463441503,
"density_atomic": 0.07112867135300832,
"volume": 407.7118192757227,
"volume_molar": 8.466544707565804,
"formula_full": "Ti6 Al16 Co7",
"formula_reduced": "Ti6Al16Co7",
"formula_anonymous": "A6B7C16",
"energy": -171.90485477,
"energy_per_atom": -5.92775361275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.90485477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.922936,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.860000Z",
"spacegroup": 225
}
]
}