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=12183",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12181",
"results": [
{
"id": "mp-1175447",
"created_at": "2022-09-04T14:41:29.256497Z",
"structure_string": "Li9 Co7 O16\n1.0\n2.900782 5.094466 0.000000\n-2.900782 5.094466 0.000000\n0.000000 3.415788 9.507726\nLi Co O\n9 7 16\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.246415 0.246415 0.755175 Li\n0.747628 0.747628 0.753853 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.753585 0.753585 0.244825 Li\n0.252372 0.252372 0.246147 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Co\n0.255402 0.748560 0.243639 Co\n0.251440 0.744598 0.756361 Co\n0.744598 0.251440 0.756361 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.748560 0.255402 0.243639 Co\n0.117763 0.657546 0.120814 O\n0.657546 0.117763 0.120814 O\n0.384294 0.384294 0.859155 O\n0.884834 0.884834 0.882334 O\n0.651504 0.123388 0.615475 O\n0.123388 0.651504 0.615475 O\n0.895052 0.895052 0.373791 O\n0.388848 0.388848 0.379347 O\n0.882237 0.342454 0.879186 O\n0.342454 0.882237 0.879186 O\n0.104948 0.104948 0.626209 O\n0.611152 0.611152 0.620653 O\n0.348496 0.876612 0.384525 O\n0.876612 0.348496 0.384525 O\n0.615706 0.615706 0.140845 O\n0.115166 0.115166 0.117666 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.319576489873824,
"density_atomic": 0.11387530815030268,
"volume": 281.0091188316573,
"volume_molar": 5.288363963899398,
"formula_full": "Li9 Co7 O16",
"formula_reduced": "Li9Co7O16",
"formula_anonymous": "A7B9C16",
"energy": -200.70145209,
"energy_per_atom": -6.2719203778125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.24345209,
"band_gap": 0.0166999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.578000Z",
"spacegroup": 12
},
{
"id": "mp-1189894",
"created_at": "2022-09-04T14:41:29.258200Z",
"structure_string": "Y4 Mn2 Co2 O12\n1.0\n5.300788 -0.000088 0.016195\n-0.000092 5.651366 0.000266\n0.012922 0.000347 7.577786\nY Mn Co O\n4 2 2 12\ndirect\n0.979504 0.071313 0.249955 Y\n0.479506 0.428734 0.749971 Y\n0.020496 0.928687 0.750044 Y\n0.520493 0.571266 0.250029 Y\n0.000002 0.499998 0.500001 Mn\n0.500002 0.000001 0.000000 Mn\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.109891 0.461070 0.256204 O\n0.609901 0.038937 0.756199 O\n0.890108 0.538930 0.743797 O\n0.390099 0.961063 0.243800 O\n0.297436 0.686656 0.553316 O\n0.797430 0.813323 0.053319 O\n0.702563 0.313344 0.446684 O\n0.202570 0.186677 0.946680 O\n0.182357 0.208371 0.558362 O\n0.682338 0.291625 0.058344 O\n0.817643 0.791629 0.441638 O\n0.317662 0.708376 0.941655 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mn-O-Y",
"density": 5.671759510587622,
"density_atomic": 0.08810408659236521,
"volume": 227.00422617778014,
"volume_molar": 6.835257015787343,
"formula_full": "Y4 Mn2 Co2 O12",
"formula_reduced": "Y2MnCoO6",
"formula_anonymous": "ABC2D6",
"energy": -174.69515126,
"energy_per_atom": -8.734757562999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.83915126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.513000Z",
"spacegroup": 14
},
{
"id": "mp-1219215",
"created_at": "2022-09-04T14:41:29.267001Z",
"structure_string": "Sm4 V2 Fe2 O12\n1.0\n5.681346 0.000000 0.000000\n0.000000 5.434880 0.000000\n0.000000 5.436841 7.830044\nSm V Fe O\n4 2 2 12\ndirect\n0.562755 0.733024 0.750244 Sm\n0.062755 0.266976 0.749756 Sm\n0.437245 0.266976 0.249756 Sm\n0.937245 0.733024 0.250244 Sm\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.799020 0.250133 0.946971 O\n0.299020 0.749867 0.553029 O\n0.201035 0.357318 0.446564 O\n0.701035 0.642682 0.053436 O\n0.200980 0.749867 0.053029 O\n0.700980 0.250133 0.446971 O\n0.798965 0.642682 0.553436 O\n0.298965 0.357318 0.946564 O\n0.967338 0.850073 0.751844 O\n0.467338 0.149927 0.748156 O\n0.032662 0.149927 0.248156 O\n0.532662 0.850073 0.251844 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sm",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sm-V",
"density": 6.916329389455525,
"density_atomic": 0.08272267973078161,
"volume": 241.77166485768328,
"volume_molar": 7.279914987762571,
"formula_full": "Sm4 V2 Fe2 O12",
"formula_reduced": "Sm2VFeO6",
"formula_anonymous": "ABC2D6",
"energy": -174.02231021,
"energy_per_atom": -8.7011155105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.86631021,
"band_gap": 1.2635000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0001795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.362000Z",
"spacegroup": 14
},
{
"id": "mp-23651",
"created_at": "2022-09-04T14:41:29.271419Z",
"structure_string": "Na8 Al6 Ge6 I2 O24\n1.0\n9.284161 0.000000 0.000000\n0.000000 9.284161 0.000000\n0.000000 0.000000 9.284161\nNa Al Ge I O\n8 6 6 2 24\ndirect\n0.193065 0.193065 0.193065 Na\n0.306935 0.693065 0.306935 Na\n0.306935 0.306935 0.693065 Na\n0.693065 0.306935 0.306935 Na\n0.806935 0.806935 0.193065 Na\n0.193065 0.806935 0.806935 Na\n0.806935 0.193065 0.806935 Na\n0.693065 0.693065 0.693065 Na\n0.500000 0.250000 0.000000 Al\n0.000000 0.500000 0.250000 Al\n0.000000 0.500000 0.750000 Al\n0.250000 0.000000 0.500000 Al\n0.750000 0.000000 0.500000 Al\n0.500000 0.750000 0.000000 Al\n0.750000 0.500000 0.000000 Ge\n0.000000 0.750000 0.500000 Ge\n0.250000 0.500000 0.000000 Ge\n0.500000 0.000000 0.750000 Ge\n0.500000 0.000000 0.250000 Ge\n0.000000 0.250000 0.500000 Ge\n0.500000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.646676 0.937247 0.646976 O\n0.646676 0.062753 0.353024 O\n0.937247 0.646976 0.646676 O\n0.062753 0.646976 0.353324 O\n0.646976 0.646676 0.937247 O\n0.353024 0.353324 0.937247 O\n0.853324 0.853024 0.437247 O\n0.853324 0.146976 0.562753 O\n0.146676 0.853024 0.562753 O\n0.146976 0.562753 0.853324 O\n0.562753 0.146676 0.853024 O\n0.562753 0.853324 0.146976 O\n0.853024 0.437247 0.853324 O\n0.437247 0.853324 0.853024 O\n0.853024 0.562753 0.146676 O\n0.146976 0.437247 0.146676 O\n0.437247 0.146676 0.146976 O\n0.353024 0.646676 0.062753 O\n0.646976 0.353324 0.062753 O\n0.937247 0.353024 0.353324 O\n0.062753 0.353024 0.646676 O\n0.353324 0.062753 0.646976 O\n0.146676 0.146976 0.437247 O\n0.353324 0.937247 0.353024 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Al",
"Ge",
"I",
"O"
],
"chemical_system": "Al-Ge-I-Na-O",
"density": 2.945362390009368,
"density_atomic": 0.057481731581519535,
"volume": 800.2542500788037,
"volume_molar": 10.476616821223471,
"formula_full": "Na8 Al6 Ge6 I2 O24",
"formula_reduced": "Na4Al3Ge3IO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -300.62429353,
"energy_per_atom": -6.535310728913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.37829353,
"band_gap": 3.5222,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.102000Z",
"spacegroup": 218
},
{
"id": "mp-1831091",
"created_at": "2022-09-04T14:41:29.315818Z",
"structure_string": "Li2 Co4 S8\n1.0\n5.953250 0.031501 -3.049353\n-1.669171 5.653670 -3.160794\n-0.187944 -0.376118 6.711074\nLi Co S\n2 4 8\ndirect\n0.000000 0.500001 0.000001 Li\n0.000001 0.000000 0.500000 Li\n0.373857 0.623857 0.750000 Co\n0.626144 0.376145 0.250000 Co\n0.500001 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.746845 0.767335 0.526156 S\n0.741181 0.220691 0.973846 S\n0.246591 0.237359 0.003884 S\n0.253155 0.232664 0.473845 S\n0.266525 0.757293 0.503883 S\n0.258819 0.779310 0.026156 S\n0.733475 0.242706 0.496116 S\n0.753409 0.762641 0.996116 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Co",
"S"
],
"chemical_system": "Co-Li-S",
"density": 3.927018483387505,
"density_atomic": 0.06541475240084359,
"volume": 214.01900161926557,
"volume_molar": 9.206089664756323,
"formula_full": "Li2 Co4 S8",
"formula_reduced": "Li(CoS2)2",
"formula_anonymous": "AB2C4",
"energy": -74.76037601,
"energy_per_atom": -5.340026857857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.73637601,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0554765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.724000Z",
"spacegroup": 74
},
{
"id": "mp-604147",
"created_at": "2022-09-04T14:41:29.289762Z",
"structure_string": "Na8 Li4 H24 N12\n1.0\n6.360936 0.000000 0.000000\n0.000000 6.360936 0.000000\n0.000000 0.000000 11.299067\nNa Li H N\n8 4 24 12\ndirect\n0.000000 0.500000 0.638019 Na\n0.500000 0.000000 0.861981 Na\n0.500000 0.500000 0.750000 Na\n0.500000 0.000000 0.138019 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.361981 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.250000 Na\n0.646349 0.644665 0.000000 Li\n0.353651 0.355335 0.000000 Li\n0.355335 0.646349 0.500000 Li\n0.644665 0.353651 0.500000 Li\n0.167511 0.165352 0.778914 H\n0.346686 0.922388 0.364944 H\n0.165352 0.832489 0.278914 H\n0.653314 0.077612 0.364944 H\n0.832489 0.834648 0.778914 H\n0.653314 0.077612 0.635056 H\n0.247538 0.696882 0.928206 H\n0.303118 0.247538 0.428206 H\n0.922388 0.653314 0.864944 H\n0.834648 0.167511 0.721086 H\n0.752462 0.303118 0.928206 H\n0.832489 0.834648 0.221086 H\n0.077612 0.346686 0.864944 H\n0.922388 0.653314 0.135056 H\n0.752462 0.303118 0.071794 H\n0.696882 0.752462 0.571794 H\n0.346686 0.922388 0.635056 H\n0.167511 0.165352 0.221086 H\n0.696882 0.752462 0.428206 H\n0.165352 0.832489 0.721086 H\n0.834648 0.167511 0.278914 H\n0.303118 0.247538 0.571794 H\n0.247538 0.696882 0.071794 H\n0.077612 0.346686 0.135056 H\n0.214359 0.270315 0.157235 N\n0.729685 0.214359 0.657235 N\n0.214359 0.270315 0.842765 N\n0.785641 0.729685 0.842765 N\n0.729685 0.214359 0.342765 N\n0.270315 0.785641 0.657235 N\n0.785641 0.729685 0.157235 N\n0.657926 0.274108 0.000000 N\n0.274108 0.342074 0.500000 N\n0.725892 0.657926 0.500000 N\n0.342074 0.725892 0.000000 N\n0.270315 0.785641 0.342765 N\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"Li",
"H",
"N"
],
"chemical_system": "H-Li-N-Na",
"density": 1.4672206213549241,
"density_atomic": 0.10499209496568905,
"volume": 457.17727621004406,
"volume_molar": 5.73580397835476,
"formula_full": "Na8 Li4 H24 N12",
"formula_reduced": "Na2Li(H2N)3",
"formula_anonymous": "AB2C3D6",
"energy": -223.10339498,
"energy_per_atom": -4.647987395416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.77139498000005,
"band_gap": 2.3029,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.196000Z",
"spacegroup": 84
},
{
"id": "mp-1200465",
"created_at": "2022-09-04T14:41:29.290634Z",
"structure_string": "H16 C8 N16 O16\n1.0\n6.694288 0.000000 0.000000\n0.000000 7.140035 0.000000\n0.000000 0.000000 11.881992\nH C N O\n16 8 16 16\ndirect\n0.187488 0.289677 0.386225 H\n0.312512 0.710323 0.886225 H\n0.812512 0.789677 0.113775 H\n0.687488 0.210323 0.613775 H\n0.201110 0.078816 0.309295 H\n0.298890 0.921184 0.809295 H\n0.798890 0.578816 0.190705 H\n0.701110 0.421184 0.690705 H\n0.214463 0.567966 0.295898 H\n0.285537 0.432034 0.795898 H\n0.785537 0.067966 0.204102 H\n0.714463 0.932034 0.704102 H\n0.298572 0.578774 0.155392 H\n0.201428 0.421226 0.655392 H\n0.701428 0.078774 0.344608 H\n0.798572 0.921226 0.844608 H\n0.313180 0.217186 0.115957 C\n0.186820 0.782814 0.615957 C\n0.686820 0.717186 0.384043 C\n0.813180 0.282814 0.884043 C\n0.263359 0.315134 0.220281 C\n0.236641 0.684866 0.720281 C\n0.736641 0.815134 0.279719 C\n0.763359 0.184866 0.779719 C\n0.329294 0.018723 0.111360 N\n0.170706 0.981277 0.611360 N\n0.670706 0.518723 0.388640 N\n0.829294 0.481277 0.888640 N\n0.344818 0.314605 0.014363 N\n0.155182 0.685395 0.514363 N\n0.655182 0.814605 0.485637 N\n0.844818 0.185395 0.985637 N\n0.219090 0.220059 0.313307 N\n0.280910 0.779941 0.813307 N\n0.780910 0.720059 0.186693 N\n0.719090 0.279941 0.686693 N\n0.262112 0.501863 0.224540 N\n0.237888 0.498137 0.724540 N\n0.737888 0.001863 0.275460 N\n0.762112 0.998137 0.775460 N\n0.432332 0.942691 0.037088 O\n0.067668 0.057309 0.537088 O\n0.567668 0.442691 0.462912 O\n0.932332 0.557309 0.962912 O\n0.243247 0.923734 0.186805 O\n0.256753 0.076266 0.686805 O\n0.756753 0.423734 0.313195 O\n0.743247 0.576266 0.813195 O\n0.385930 0.487364 0.018006 O\n0.114070 0.512636 0.518006 O\n0.614070 0.987364 0.481994 O\n0.885930 0.012636 0.981994 O\n0.325905 0.232904 0.921433 O\n0.174095 0.767096 0.421433 O\n0.674095 0.732904 0.578567 O\n0.825905 0.267096 0.078567 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.7318263751560787,
"density_atomic": 0.0986038876474225,
"volume": 567.9289258881856,
"volume_molar": 6.107407023882611,
"formula_full": "H16 C8 N16 O16",
"formula_reduced": "H2C(NO)2",
"formula_anonymous": "AB2C2D2",
"energy": -370.51315834,
"energy_per_atom": -6.616306398928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.74515834,
"band_gap": 2.3967,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000935,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.611000Z",
"spacegroup": 19
},
{
"id": "mp-734112",
"created_at": "2022-09-04T14:41:29.294683Z",
"structure_string": "Ba2 Na7 Ti16 Bi7 O48\n1.0\n5.543354 0.000000 0.000000\n-2.771337 4.928769 0.000000\n0.000328 -2.963350 36.342193\nBa Na Ti Bi O\n2 7 16 7 48\ndirect\n0.294284 0.902062 0.843245 Ba\n0.672618 0.402344 0.971538 Ba\n0.381235 0.683900 0.038195 Na\n0.758478 0.195329 0.159938 Na\n0.132502 0.695484 0.284659 Na\n0.507646 0.195938 0.409527 Na\n0.882799 0.696324 0.534443 Na\n0.258279 0.196927 0.658355 Na\n0.629084 0.697902 0.780316 Na\n0.019194 0.017679 0.007378 Ti\n0.408113 0.552423 0.128410 Ti\n0.711325 0.293706 0.065531 Ti\n0.777476 0.049373 0.252524 Ti\n0.081311 0.782183 0.189980 Ti\n0.152688 0.550912 0.377231 Ti\n0.457796 0.286086 0.314038 Ti\n0.528034 0.050917 0.501996 Ti\n0.832852 0.786454 0.438829 Ti\n0.903917 0.552982 0.626660 Ti\n0.207579 0.286782 0.563720 Ti\n0.272015 0.062367 0.749581 Ti\n0.584753 0.789781 0.687290 Ti\n0.641094 0.534808 0.872057 Ti\n0.957996 0.288690 0.812091 Ti\n0.341629 0.794362 0.941104 Ti\n0.095426 0.979186 0.100185 Bi\n0.460423 0.474792 0.223765 Bi\n0.836028 0.976465 0.348364 Bi\n0.211300 0.476695 0.473298 Bi\n0.585980 0.978132 0.597381 Bi\n0.966495 0.481552 0.723446 Bi\n0.020061 0.215810 0.913379 Bi\n0.476875 0.876695 0.096407 O\n0.359730 0.133906 0.030822 O\n0.857923 0.118591 0.037124 O\n0.494826 0.386197 0.089356 O\n0.998899 0.330257 0.101643 O\n0.844022 0.372851 0.219570 O\n0.881068 0.631116 0.034100 O\n0.760554 0.652748 0.149962 O\n0.241932 0.589317 0.165251 O\n0.867593 0.883581 0.212100 O\n0.368887 0.827049 0.226431 O\n0.218685 0.872959 0.344169 O\n0.269249 0.108526 0.155515 O\n0.131859 0.152808 0.273746 O\n0.617168 0.091727 0.289389 O\n0.242000 0.383374 0.336575 O\n0.743454 0.328201 0.350795 O\n0.593744 0.373198 0.469080 O\n0.642749 0.611562 0.279887 O\n0.506414 0.652841 0.398611 O\n0.992121 0.592379 0.414211 O\n0.617205 0.883696 0.461476 O\n0.118374 0.828576 0.475666 O\n0.969144 0.874779 0.593467 O\n0.016801 0.111679 0.404603 O\n0.881426 0.153009 0.523461 O\n0.367806 0.092436 0.539070 O\n0.993655 0.385655 0.586127 O\n0.494067 0.329537 0.600405 O\n0.351995 0.381912 0.715833 O\n0.392314 0.612144 0.529402 O\n0.261220 0.660960 0.647452 O\n0.747240 0.598545 0.663299 O\n0.371325 0.882968 0.711641 O\n0.870979 0.831269 0.723890 O\n0.769523 0.878567 0.843293 O\n0.769986 0.118194 0.653782 O\n0.612124 0.161223 0.775510 O\n0.090457 0.120250 0.781725 O\n0.776577 0.397867 0.838929 O\n0.264112 0.369301 0.846479 O\n0.132249 0.360911 0.967435 O\n0.135931 0.628428 0.778721 O\n0.971663 0.604346 0.904202 O\n0.450426 0.585547 0.908095 O\n0.149540 0.900680 0.964917 O\n0.640878 0.867253 0.973364 O\n0.502579 0.117987 0.906347 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Ti",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Na-O-Ti",
"density": 5.739983708906116,
"density_atomic": 0.08056896388672875,
"volume": 992.938175455146,
"volume_molar": 7.474516823210583,
"formula_full": "Ba2 Na7 Ti16 Bi7 O48",
"formula_reduced": "Ba2Na7Ti16Bi7O48",
"formula_anonymous": "A2B7C7D16E48",
"energy": -609.44039421,
"energy_per_atom": -7.618004927625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -576.46439421,
"band_gap": 1.1856,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.441000Z",
"spacegroup": 1
},
{
"id": "mp-1188654",
"created_at": "2022-09-04T14:41:29.298048Z",
"structure_string": "W4 N4 Cl12\n1.0\n7.811766 0.043151 -2.492907\n-3.448635 7.601538 -1.147605\n-0.151053 0.095773 9.302112\nW N Cl\n4 4 12\ndirect\n0.006594 0.057257 0.228784 W\n0.993406 0.942743 0.771216 W\n0.883781 0.660140 0.384672 W\n0.116219 0.339860 0.615328 W\n0.046900 0.217006 0.389490 N\n0.953100 0.782994 0.610510 N\n0.950862 0.844800 0.315161 N\n0.049138 0.155200 0.684839 N\n0.308390 0.072991 0.299732 Cl\n0.691610 0.927009 0.700268 Cl\n0.951838 0.783159 0.958464 Cl\n0.048162 0.216841 0.041536 Cl\n0.683752 0.950321 0.104516 Cl\n0.316248 0.049679 0.895484 Cl\n0.183493 0.642378 0.476831 Cl\n0.816507 0.357622 0.523169 Cl\n0.782295 0.439931 0.163065 Cl\n0.217705 0.560069 0.836935 Cl\n0.578832 0.618074 0.343871 Cl\n0.421168 0.381926 0.656129 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"W",
"N",
"Cl"
],
"chemical_system": "Cl-N-W",
"density": 3.6566054684953,
"density_atomic": 0.036193590131076266,
"volume": 552.5840329066376,
"volume_molar": 16.63869413946122,
"formula_full": "W4 N4 Cl12",
"formula_reduced": "WNCl3",
"formula_anonymous": "ABC3",
"energy": -131.13253429,
"energy_per_atom": -6.5566267145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.32053429,
"band_gap": 1.8151,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036848,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.945000Z",
"spacegroup": 2
},
{
"id": "mp-1208120",
"created_at": "2022-09-04T14:41:29.305126Z",
"structure_string": "Tm2 Cu2 Mo4 O16\n1.0\n0.063276 0.000000 -5.063835\n-4.917296 -5.892262 0.114611\n-4.917296 5.892262 0.114611\nTm Cu Mo O\n2 2 4 16\ndirect\n0.750000 0.846774 0.153226 Tm\n0.250000 0.153226 0.846774 Tm\n0.750000 0.340194 0.659806 Cu\n0.250000 0.659806 0.340194 Cu\n0.743078 0.352112 0.174545 Mo\n0.256922 0.647888 0.825455 Mo\n0.756922 0.825455 0.647888 Mo\n0.243078 0.174545 0.352112 Mo\n0.395546 0.683121 0.051173 O\n0.604454 0.316879 0.948828 O\n0.104454 0.948828 0.316879 O\n0.895546 0.051173 0.683121 O\n0.959450 0.803667 0.902576 O\n0.040550 0.196333 0.097424 O\n0.540550 0.097424 0.196333 O\n0.459450 0.902576 0.803667 O\n0.900437 0.571858 0.198763 O\n0.099563 0.428142 0.801237 O\n0.599563 0.801237 0.428142 O\n0.400437 0.198763 0.571858 O\n0.568243 0.587078 0.694542 O\n0.431757 0.412922 0.305458 O\n0.931757 0.305458 0.412922 O\n0.068243 0.694542 0.587078 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Tm",
"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-Mo-O-Tm",
"density": 6.253256839966078,
"density_atomic": 0.08181252627554926,
"volume": 293.35361090264627,
"volume_molar": 7.360903072125027,
"formula_full": "Tm2 Cu2 Mo4 O16",
"formula_reduced": "TmCu(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -193.89181313,
"energy_per_atom": -8.078825547083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.09181313,
"band_gap": 0.6894999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.185000Z",
"spacegroup": 15
},
{
"id": "mp-8901",
"created_at": "2022-09-04T14:41:29.321631Z",
"structure_string": "Rb4 V2 Ag2 S8\n1.0\n0.000000 6.870486 11.865549\n2.925346 0.000000 11.865549\n2.925346 6.870486 0.000000\nRb V Ag S\n4 2 2 8\ndirect\n0.179198 0.179198 0.820802 Rb\n0.429198 0.429198 0.070802 Rb\n0.820802 0.820802 0.179198 Rb\n0.070802 0.070802 0.429198 Rb\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 V\n0.500000 0.500000 0.500000 Ag\n0.750000 0.750000 0.750000 Ag\n0.756098 0.352397 0.053245 S\n0.352397 0.756098 0.838260 S\n0.053245 0.838260 0.756098 S\n0.838260 0.053245 0.352397 S\n0.196755 0.411740 0.493902 S\n0.411740 0.196755 0.897603 S\n0.897603 0.493902 0.411740 S\n0.493902 0.897603 0.196755 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"V",
"Ag",
"S"
],
"chemical_system": "Ag-Rb-S-V",
"density": 3.189092121661404,
"density_atomic": 0.03354574571060888,
"volume": 476.9606297629563,
"volume_molar": 17.9520253088173,
"formula_full": "Rb4 V2 Ag2 S8",
"formula_reduced": "Rb2VAgS4",
"formula_anonymous": "ABC2D4",
"energy": -80.17981848,
"energy_per_atom": -5.011238655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.15581848,
"band_gap": 1.3323,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.199000Z",
"spacegroup": 70
},
{
"id": "mp-1180926",
"created_at": "2022-09-04T14:41:29.391444Z",
"structure_string": "K2 Re2 Cl8 O2\n1.0\n6.582977 -0.169932 -1.970270\n-3.176014 7.606317 -1.956136\n0.463493 -0.058785 8.119623\nK Re Cl O\n2 2 8 2\ndirect\n0.150058 0.310301 0.708389 K\n0.849942 0.689699 0.291611 K\n0.174144 0.016738 0.048217 Re\n0.825856 0.983262 0.951783 Re\n0.256967 0.962414 0.782566 Cl\n0.743033 0.037586 0.217434 Cl\n0.147540 0.732112 0.032942 Cl\n0.852460 0.267888 0.967058 Cl\n0.260552 0.087659 0.361166 Cl\n0.739448 0.912341 0.638834 Cl\n0.365818 0.320682 0.111007 Cl\n0.634182 0.679318 0.888993 Cl\n0.086193 0.518790 0.481056 O\n0.913807 0.481210 0.518944 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Re",
"Cl",
"O"
],
"chemical_system": "Cl-K-O-Re",
"density": 3.117303403029687,
"density_atomic": 0.03430022216158026,
"volume": 408.16062164406105,
"volume_molar": 17.557147973068847,
"formula_full": "K2 Re2 Cl8 O2",
"formula_reduced": "KReCl4O",
"formula_anonymous": "ABCD4",
"energy": -69.83388878,
"energy_per_atom": -4.988134912857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.59988878,
"band_gap": 0.0133,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.515000Z",
"spacegroup": 2
}
]
}