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=118",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=116",
"results": [
{
"id": "mp-1017542",
"created_at": "2022-09-04T14:47:24.643836Z",
"structure_string": "Zr1 Os3\n1.0\n3.996587 0.000000 0.000000\n0.000000 3.996587 0.000000\n0.000000 0.000000 3.996587\nZr Os\n1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"Os"
],
"chemical_system": "Os-Zr",
"density": 17.218005815894355,
"density_atomic": 0.06266025777708116,
"volume": 63.83631574307143,
"volume_molar": 9.610781975114504,
"formula_full": "Zr1 Os3",
"formula_reduced": "ZrOs3",
"formula_anonymous": "AB3",
"energy": -42.25491518,
"energy_per_atom": -10.563728795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.25491518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.339000Z",
"spacegroup": 221
},
{
"id": "mp-1187683",
"created_at": "2022-09-04T14:47:24.649220Z",
"structure_string": "U3 Hg1\n1.0\n-2.248317 2.248317 4.335240\n2.248317 -2.248317 4.335240\n2.248317 2.248317 -4.335240\nU Hg\n3 1\ndirect\n0.750000 0.250000 0.500000 U\n0.250000 0.750000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"U",
"Hg"
],
"chemical_system": "Hg-U",
"density": 17.32720457332842,
"density_atomic": 0.04563223772139017,
"volume": 87.65732735751845,
"volume_molar": 13.197119099809374,
"formula_full": "U3 Hg1",
"formula_reduced": "U3Hg",
"formula_anonymous": "AB3",
"energy": -32.38403545,
"energy_per_atom": -8.0960088625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.38403545,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5622433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.353000Z",
"spacegroup": 139
},
{
"id": "mp-10348",
"created_at": "2022-09-04T14:47:24.649696Z",
"structure_string": "La1 Sc3 B4 O12\n1.0\n3.922536 -4.950728 0.000000\n3.922536 4.950728 0.000000\n-2.325899 0.000000 5.872495\nLa Sc B O\n1 3 4 12\ndirect\n0.500000 0.500000 0.500000 La\n0.500000 0.048140 0.951860 Sc\n0.951860 0.500000 0.048140 Sc\n0.048140 0.951860 0.500000 Sc\n0.000000 0.000000 0.000000 B\n0.000000 0.450080 0.549920 B\n0.549920 0.000000 0.450080 B\n0.450080 0.549920 0.000000 B\n0.000000 0.859649 0.140351 O\n0.590329 0.409671 0.000000 O\n0.409671 0.000000 0.590329 O\n0.000000 0.590329 0.409671 O\n0.297904 0.529818 0.125673 O\n0.529818 0.125673 0.297904 O\n0.125673 0.297904 0.529818 O\n0.470182 0.702096 0.874327 O\n0.702096 0.874327 0.470182 O\n0.874327 0.470182 0.702096 O\n0.859649 0.140351 0.000000 O\n0.140351 0.000000 0.859649 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Sc",
"B",
"O"
],
"chemical_system": "B-La-O-Sc",
"density": 3.7058408257294255,
"density_atomic": 0.0876882372894239,
"volume": 228.0807622348249,
"volume_molar": 6.867672274131039,
"formula_full": "La1 Sc3 B4 O12",
"formula_reduced": "LaSc3(BO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -179.46284295,
"energy_per_atom": -8.9731421475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.21884295,
"band_gap": 4.0856,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009247,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.755000Z",
"spacegroup": 155
},
{
"id": "mp-1180486",
"created_at": "2022-09-04T14:47:24.597927Z",
"structure_string": "Na4 C8 N16 O16\n1.0\n9.168567 0.000000 0.000000\n0.000000 6.921151 0.000000\n0.000000 5.556281 11.793786\nNa C N O\n4 8 16 16\ndirect\n0.603455 0.689216 0.649757 Na\n0.103455 0.310784 0.850243 Na\n0.396545 0.310784 0.350243 Na\n0.896545 0.689216 0.149757 Na\n0.579183 0.849237 0.843593 C\n0.079183 0.150763 0.656407 C\n0.420817 0.150763 0.156407 C\n0.920817 0.849237 0.343593 C\n0.578695 0.746291 0.019419 C\n0.078695 0.253709 0.480581 C\n0.421305 0.253709 0.980581 C\n0.921305 0.746291 0.519419 C\n0.728844 0.861812 0.878600 N\n0.228844 0.138188 0.621400 N\n0.271156 0.138188 0.121400 N\n0.771156 0.861812 0.378600 N\n0.725475 0.794684 0.987533 N\n0.225475 0.205316 0.512467 N\n0.274525 0.205316 0.012467 N\n0.774525 0.794684 0.487533 N\n0.485760 0.778903 0.937270 N\n0.985760 0.221097 0.562730 N\n0.514240 0.221097 0.062730 N\n0.014240 0.778903 0.437270 N\n0.542228 0.651163 0.137085 N\n0.042228 0.348837 0.362915 N\n0.457772 0.348837 0.862915 N\n0.957772 0.651163 0.637085 N\n0.545461 0.884632 0.745234 O\n0.045461 0.115368 0.754766 O\n0.454539 0.115368 0.254766 O\n0.954539 0.884632 0.245234 O\n0.644180 0.598820 0.208257 O\n0.144180 0.401180 0.291743 O\n0.355820 0.401180 0.791743 O\n0.855820 0.598820 0.708257 O\n0.410921 0.617096 0.164842 O\n0.910921 0.382904 0.335158 O\n0.589079 0.382904 0.835158 O\n0.089079 0.617096 0.664842 O\n0.455274 0.574063 0.482612 O\n0.955274 0.425937 0.017388 O\n0.544726 0.425937 0.517388 O\n0.044726 0.574063 0.982612 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"C",
"N",
"O"
],
"chemical_system": "C-N-Na-O",
"density": 1.4824669491488307,
"density_atomic": 0.05879219108557726,
"volume": 748.3987105694715,
"volume_molar": 10.243096317390583,
"formula_full": "Na4 C8 N16 O16",
"formula_reduced": "NaC2(NO)4",
"formula_anonymous": "AB2C4D4",
"energy": -299.88955429000004,
"energy_per_atom": -6.8156716884090915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.31355429,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010476,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.579000Z",
"spacegroup": 14
},
{
"id": "mp-761008",
"created_at": "2022-09-04T14:47:24.600247Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.731767 0.000000 0.000000\n4.857195 8.452494 0.000000\n0.114642 0.101994 14.346360\nLi V P O\n6 6 16 58\ndirect\n0.229201 0.091375 0.546805 Li\n0.231830 0.669628 0.060480 Li\n0.677231 0.230065 0.555317 Li\n0.316644 0.914423 0.947240 Li\n0.928845 0.053299 0.002417 Li\n0.029002 0.944259 0.493140 Li\n0.438819 0.562374 0.254928 V\n0.565523 0.438479 0.749059 V\n0.439175 0.002171 0.751474 V\n0.567873 0.999771 0.245494 V\n0.000543 0.437593 0.249586 V\n0.001192 0.561466 0.750331 V\n0.082862 0.220158 0.845058 P\n0.222821 0.088015 0.337195 P\n0.083006 0.693951 0.342024 P\n0.332624 0.337081 0.132187 P\n0.334440 0.332553 0.633261 P\n0.226036 0.685418 0.839596 P\n0.307121 0.782539 0.659005 P\n0.694882 0.086430 0.842486 P\n0.312920 0.909272 0.158973 P\n0.690103 0.219451 0.342641 P\n0.779333 0.309684 0.163685 P\n0.667641 0.668929 0.365766 P\n0.664515 0.668127 0.865716 P\n0.919385 0.304259 0.660453 P\n0.782480 0.912693 0.662065 P\n0.917887 0.780799 0.159194 P\n0.009825 0.208191 0.578963 O\n0.084018 0.260870 0.328989 O\n0.230347 0.981911 0.069485 O\n0.260221 0.082896 0.835986 O\n0.078222 0.381468 0.829953 O\n0.186297 0.338882 0.181361 O\n0.075467 0.540443 0.331031 O\n0.005078 0.797465 0.077704 O\n0.084997 0.655893 0.832509 O\n0.332645 0.185142 0.681331 O\n0.381977 0.084580 0.323698 O\n0.189464 0.477749 0.680366 O\n0.325373 0.340730 0.028779 O\n0.329937 0.318266 0.530546 O\n0.332011 0.486965 0.171541 O\n0.538333 0.080967 0.829197 O\n0.479172 0.186361 0.175361 O\n0.260325 0.649607 0.329084 O\n0.208611 0.801054 0.754792 O\n0.207267 0.804631 0.577064 O\n0.233482 0.759859 0.928923 O\n0.381873 0.525673 0.821202 O\n0.488100 0.329653 0.667798 O\n0.343832 0.736549 0.165095 O\n0.530971 0.377993 0.327827 O\n0.656817 0.081569 0.328477 O\n0.203285 0.997477 0.248513 O\n0.208840 0.015176 0.426454 O\n0.790920 0.001251 0.579443 O\n0.347112 0.919126 0.665075 O\n0.461983 0.619901 0.670473 O\n0.653233 0.261337 0.825043 O\n0.520162 0.664141 0.320908 O\n0.617386 0.463403 0.175766 O\n0.791220 0.214708 0.081583 O\n0.766832 0.209249 0.433779 O\n0.804036 0.207095 0.258485 O\n0.743843 0.341453 0.660440 O\n0.511934 0.816257 0.823592 O\n0.469255 0.911733 0.172316 O\n0.663150 0.521950 0.817901 O\n0.653518 0.669425 0.968609 O\n0.660963 0.670944 0.468787 O\n0.813187 0.523775 0.320576 O\n0.620389 0.917416 0.675607 O\n0.663579 0.816963 0.319145 O\n0.912281 0.353009 0.169107 O\n0.995730 0.202938 0.754058 O\n0.009347 0.196830 0.929593 O\n0.920295 0.462405 0.674172 O\n0.811661 0.667064 0.821068 O\n0.923272 0.620229 0.169981 O\n0.741835 0.915276 0.163374 O\n0.783433 0.019009 0.929312 O\n0.803560 0.992842 0.754521 O\n0.916504 0.737971 0.667833 O\n0.012703 0.787635 0.427090 O\n0.995520 0.803239 0.252555 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.4917830011748614,
"density_atomic": 0.07287526601780231,
"volume": 1180.0986082025624,
"volume_molar": 8.263627824739444,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.998607,
"energy_per_atom": -7.639518686046512,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.952607,
"band_gap": 0.6096,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.627000Z",
"spacegroup": 1
},
{
"id": "mp-1177424",
"created_at": "2022-09-04T14:47:24.603834Z",
"structure_string": "Li4 Mn3 V3 Cu2 O16\n1.0\n2.905063 5.105174 0.000000\n-2.905063 5.105174 0.000000\n0.000000 0.684122 9.687966\nLi Mn V Cu O\n4 3 3 2 16\ndirect\n0.675187 0.675187 0.108895 Li\n0.978719 0.978719 0.004459 Li\n0.985564 0.985564 0.502935 Li\n0.342015 0.342015 0.606743 Li\n0.829365 0.829365 0.784771 Mn\n0.172259 0.659890 0.285106 Mn\n0.659890 0.172259 0.285106 Mn\n0.335313 0.834243 0.785723 V\n0.834243 0.335313 0.785723 V\n0.165478 0.165478 0.287818 V\n0.667147 0.667147 0.507087 Cu\n0.335737 0.335737 0.011153 Cu\n0.312791 0.835188 0.391106 O\n0.527350 0.527350 0.665848 O\n0.664147 0.664147 0.893532 O\n0.000043 0.000043 0.685331 O\n0.002296 0.002296 0.186084 O\n0.835188 0.312791 0.391106 O\n0.521756 0.974295 0.673853 O\n0.974295 0.521756 0.673853 O\n0.142916 0.142916 0.891853 O\n0.835350 0.835350 0.394193 O\n0.046203 0.490260 0.166933 O\n0.490260 0.046203 0.166933 O\n0.329322 0.329322 0.392815 O\n0.157869 0.668404 0.893103 O\n0.493343 0.493343 0.178641 O\n0.668404 0.157869 0.893103 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O-V",
"density": 4.209601898897424,
"density_atomic": 0.09743821645554596,
"volume": 287.3615817134172,
"volume_molar": 6.180471050337287,
"formula_full": "Li4 Mn3 V3 Cu2 O16",
"formula_reduced": "Li4Mn3V3(CuO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -205.99227126,
"energy_per_atom": -7.356866830714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.89627126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.131000Z",
"spacegroup": 8
},
{
"id": "mp-1105960",
"created_at": "2022-09-04T14:47:24.606162Z",
"structure_string": "Sr4 Sc2 Fe2 As2 O6\n1.0\n4.127171 0.000000 0.000000\n0.000000 4.127171 0.000000\n0.000000 0.000000 16.335296\nSr Sc Fe As O\n4 2 2 2 6\ndirect\n0.250000 0.250000 0.801903 Sr\n0.750000 0.750000 0.198097 Sr\n0.250000 0.250000 0.583454 Sr\n0.750000 0.750000 0.416546 Sr\n0.750000 0.750000 0.687569 Sc\n0.250000 0.250000 0.312431 Sc\n0.250000 0.750000 0.000000 Fe\n0.750000 0.250000 0.000000 Fe\n0.750000 0.750000 0.901439 As\n0.250000 0.250000 0.098561 As\n0.250000 0.750000 0.706829 O\n0.750000 0.250000 0.706829 O\n0.750000 0.250000 0.293171 O\n0.250000 0.750000 0.293171 O\n0.750000 0.750000 0.565013 O\n0.250000 0.250000 0.434987 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Sr",
"Sc",
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-O-Sc-Sr",
"density": 4.761867297835467,
"density_atomic": 0.05750267491585198,
"volume": 278.2479253950188,
"volume_molar": 10.472801080667386,
"formula_full": "Sr4 Sc2 Fe2 As2 O6",
"formula_reduced": "Sr2ScFeAsO3",
"formula_anonymous": "ABCD2E3",
"energy": -114.93278853,
"energy_per_atom": -7.183299283125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.29878853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8178504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.531000Z",
"spacegroup": 129
},
{
"id": "mp-1211196",
"created_at": "2022-09-04T14:47:24.610816Z",
"structure_string": "Li16 Ca2 Sn14\n1.0\n2.308709 -13.446443 0.000000\n2.308709 13.446443 0.000000\n0.000000 0.000000 11.562064\nLi Ca Sn\n16 2 14\ndirect\n0.975838 0.024162 0.250000 Li\n0.024162 0.975838 0.750000 Li\n0.758746 0.241254 0.094890 Li\n0.241254 0.758746 0.905110 Li\n0.241254 0.758746 0.594890 Li\n0.758746 0.241254 0.405110 Li\n0.545383 0.454617 0.124255 Li\n0.454617 0.545383 0.875745 Li\n0.454617 0.545383 0.624255 Li\n0.545383 0.454617 0.375745 Li\n0.888377 0.111623 0.519015 Li\n0.111623 0.888377 0.480985 Li\n0.111623 0.888377 0.019015 Li\n0.888377 0.111623 0.980985 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.858234 0.141766 0.250000 Ca\n0.141766 0.858234 0.750000 Ca\n0.654868 0.345132 0.250000 Sn\n0.345132 0.654868 0.750000 Sn\n0.078787 0.921213 0.250000 Sn\n0.921213 0.078787 0.750000 Sn\n0.670719 0.329281 0.547253 Sn\n0.329281 0.670719 0.452747 Sn\n0.329281 0.670719 0.047253 Sn\n0.670719 0.329281 0.952747 Sn\n0.262364 0.737636 0.250000 Sn\n0.737636 0.262364 0.750000 Sn\n0.434251 0.565749 0.121786 Sn\n0.565749 0.434251 0.878214 Sn\n0.565749 0.434251 0.621786 Sn\n0.434251 0.565749 0.378214 Sn\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Ca",
"Sn"
],
"chemical_system": "Ca-Li-Sn",
"density": 4.286651371689523,
"density_atomic": 0.044576709016046066,
"volume": 717.8636715528082,
"volume_molar": 13.509612739316935,
"formula_full": "Li16 Ca2 Sn14",
"formula_reduced": "Li8CaSn7",
"formula_anonymous": "AB7C8",
"energy": -101.78998219,
"energy_per_atom": -3.1809369434375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.78998219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.853000Z",
"spacegroup": 63
},
{
"id": "mp-1192065",
"created_at": "2022-09-04T14:47:24.613150Z",
"structure_string": "Sm6 H18\n1.0\n3.261492 -5.649069 0.000000\n3.261492 5.649069 0.000000\n0.000000 0.000000 6.806540\nSm H\n6 18\ndirect\n0.663044 0.000000 0.750000 Sm\n0.336956 0.336956 0.750000 Sm\n0.000000 0.663044 0.750000 Sm\n0.663044 0.663044 0.250000 Sm\n0.000000 0.336956 0.250000 Sm\n0.336956 0.000000 0.250000 Sm\n0.321207 0.973093 0.906537 H\n0.651886 0.678793 0.906537 H\n0.026907 0.348114 0.906537 H\n0.321207 0.348114 0.406537 H\n0.026907 0.678793 0.406537 H\n0.651886 0.973093 0.406537 H\n0.678793 0.026907 0.093463 H\n0.348114 0.321207 0.093463 H\n0.973093 0.651886 0.093463 H\n0.678793 0.651886 0.593463 H\n0.973093 0.321207 0.593463 H\n0.348114 0.026907 0.593463 H\n0.000000 0.000000 0.750000 H\n0.000000 0.000000 0.250000 H\n0.666667 0.333333 0.820534 H\n0.666667 0.333333 0.320534 H\n0.333333 0.666667 0.179466 H\n0.333333 0.666667 0.679466 H\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Sm",
"H"
],
"chemical_system": "H-Sm",
"density": 6.092987732119174,
"density_atomic": 0.09568891890801806,
"volume": 250.8127406379232,
"volume_molar": 6.293456785512274,
"formula_full": "Sm6 H18",
"formula_reduced": "SmH3",
"formula_anonymous": "AB3",
"energy": -106.14977479,
"energy_per_atom": -4.4229072829166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.92777479,
"band_gap": 0.0037000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.042000Z",
"spacegroup": 165
},
{
"id": "mp-1223009",
"created_at": "2022-09-04T14:47:24.614141Z",
"structure_string": "La4 U8 S20\n1.0\n7.476007 0.000000 0.000000\n0.000000 8.043730 0.000000\n0.000000 0.000000 11.821788\nLa U S\n4 8 20\ndirect\n0.025847 0.498833 0.823415 La\n0.974153 0.998833 0.176585 La\n0.525847 0.998833 0.676585 La\n0.474153 0.498833 0.323415 La\n0.572604 0.250446 0.991905 U\n0.927396 0.250446 0.491905 U\n0.427396 0.750446 0.008095 U\n0.072604 0.750446 0.508095 U\n0.480648 0.001099 0.319604 U\n0.519352 0.501099 0.680396 U\n0.980648 0.501099 0.180396 U\n0.019352 0.001099 0.819604 U\n0.345395 0.041574 0.099030 S\n0.169982 0.456690 0.593230 S\n0.654605 0.541574 0.900970 S\n0.830018 0.956690 0.406770 S\n0.669982 0.956690 0.906770 S\n0.845395 0.541574 0.400970 S\n0.330018 0.456690 0.093230 S\n0.154605 0.041574 0.599030 S\n0.956247 0.251402 0.998431 S\n0.543753 0.251402 0.498431 S\n0.043753 0.751402 0.001569 S\n0.456247 0.751402 0.501569 S\n0.698309 0.250548 0.215028 S\n0.801691 0.250548 0.715028 S\n0.301691 0.750548 0.784972 S\n0.198309 0.750548 0.284972 S\n0.331216 0.249408 0.812849 S\n0.168784 0.249408 0.312849 S\n0.668784 0.749408 0.187151 S\n0.831216 0.749408 0.687151 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"La",
"U",
"S"
],
"chemical_system": "La-S-U",
"density": 7.243725135213201,
"density_atomic": 0.04501317300286222,
"volume": 710.9030060592538,
"volume_molar": 13.378618653737375,
"formula_full": "La4 U8 S20",
"formula_reduced": "LaU2S5",
"formula_anonymous": "AB2C5",
"energy": -255.9933263,
"energy_per_atom": -7.999791446875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.9333263,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.999218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.742000Z",
"spacegroup": 33
},
{
"id": "mp-1207804",
"created_at": "2022-09-04T14:47:24.605424Z",
"structure_string": "Y6 Sb8 Pd16\n1.0\n0.000000 6.639150 6.639150\n6.639150 0.000000 6.639150\n6.639150 6.639150 0.000000\nY Sb Pd\n6 8 16\ndirect\n0.724235 0.275765 0.275765 Y\n0.275765 0.724235 0.724235 Y\n0.275765 0.724235 0.275765 Y\n0.724235 0.275765 0.724235 Y\n0.275765 0.275765 0.724235 Y\n0.724235 0.724235 0.275765 Y\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.118840 0.118840 0.118840 Pd\n0.881160 0.881160 0.881160 Pd\n0.118840 0.118840 0.643479 Pd\n0.118840 0.643479 0.118840 Pd\n0.881160 0.881160 0.356521 Pd\n0.881160 0.356521 0.881160 Pd\n0.643479 0.118840 0.118840 Pd\n0.356521 0.881160 0.881160 Pd\n0.333386 0.333386 0.333386 Pd\n0.666614 0.666614 0.666614 Pd\n0.333386 0.333386 0.999842 Pd\n0.333386 0.999842 0.333386 Pd\n0.666614 0.666614 0.000158 Pd\n0.666614 0.000158 0.666614 Pd\n0.999842 0.333386 0.333386 Pd\n0.000158 0.666614 0.666614 Pd\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Y",
"Sb",
"Pd"
],
"chemical_system": "Pd-Sb-Y",
"density": 9.107905125975865,
"density_atomic": 0.05125707464506902,
"volume": 585.2850598231718,
"volume_molar": 11.748896716600537,
"formula_full": "Y6 Sb8 Pd16",
"formula_reduced": "Y3(SbPd2)4",
"formula_anonymous": "A3B4C8",
"energy": -179.89448169,
"energy_per_atom": -5.996482723,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.89448169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0620033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.824000Z",
"spacegroup": 225
},
{
"id": "mp-1245778",
"created_at": "2022-09-04T14:47:20.227165Z",
"structure_string": "Mg9 Fe2 N8\n1.0\n8.278070 -0.088285 0.211323\n1.179089 4.170670 0.000000\n1.870266 -0.528742 6.731361\nMg Fe N\n9 2 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.084232 0.957884 0.786832 Mg\n0.915768 0.042116 0.213168 Mg\n0.659502 0.670249 0.430998 Mg\n0.340498 0.329751 0.569002 Mg\n0.818674 0.590663 0.955395 Mg\n0.181326 0.409337 0.044605 Mg\n0.665814 0.167093 0.741831 Mg\n0.334186 0.832907 0.258169 Mg\n0.421135 0.789432 0.802115 Fe\n0.578866 0.210568 0.197885 Fe\n0.216434 0.891782 0.014603 N\n0.783566 0.108218 0.985397 N\n0.357860 0.821070 0.579585 N\n0.642140 0.178930 0.420415 N\n0.660093 0.669954 0.739247 N\n0.339907 0.330046 0.260753 N\n0.072539 0.463730 0.749670 N\n0.927461 0.536270 0.250330 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"N"
],
"chemical_system": "Fe-Mg-N",
"density": 3.176400170847612,
"density_atomic": 0.08213677142536874,
"volume": 231.32148573996258,
"volume_molar": 7.331844989149407,
"formula_full": "Mg9 Fe2 N8",
"formula_reduced": "Mg9(FeN4)2",
"formula_anonymous": "A2B8C9",
"energy": -110.11815366,
"energy_per_atom": -5.795692297894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.23015366,
"band_gap": 0.0209000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0006283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.468000Z",
"spacegroup": 12
}
]
}