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=-formation_energy_per_atom&page=12169",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12167",
"results": [
{
"id": "mp-1185509",
"created_at": "2022-09-04T14:48:07.651783Z",
"structure_string": "Lu1 Al1 Cu2\n1.0\n0.000000 3.155872 3.155872\n3.155872 0.000000 3.155872\n3.155872 3.155872 0.000000\nLu Al Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Lu",
"density": 8.691812888790833,
"density_atomic": 0.0636314551595125,
"volume": 62.86199160419523,
"volume_molar": 9.464094047360048,
"formula_full": "Lu1 Al1 Cu2",
"formula_reduced": "LuAlCu2",
"formula_anonymous": "ABC2",
"energy": -17.96087576,
"energy_per_atom": -4.49021894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.96087576,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.304000Z",
"spacegroup": 225
},
{
"id": "mp-9144",
"created_at": "2022-09-04T14:48:07.727211Z",
"structure_string": "Li1 As1 F6\n1.0\n4.685004 -2.571208 0.000000\n4.685004 2.571208 0.000000\n3.273883 0.000000 4.223987\nLi As F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 As\n0.226666 0.872515 0.670632 F\n0.670632 0.226666 0.872515 F\n0.872515 0.670632 0.226666 F\n0.329368 0.773334 0.127485 F\n0.127485 0.329368 0.773334 F\n0.773334 0.127485 0.329368 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"As",
"F"
],
"chemical_system": "As-F-Li",
"density": 3.1958002254537847,
"density_atomic": 0.0786122527343639,
"volume": 101.76530657418685,
"volume_molar": 7.660562508428833,
"formula_full": "Li1 As1 F6",
"formula_reduced": "LiAsF6",
"formula_anonymous": "ABC6",
"energy": -39.60589926,
"energy_per_atom": -4.9507374075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.83389926,
"band_gap": 5.1404,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.309000Z",
"spacegroup": 148
},
{
"id": "mp-1208735",
"created_at": "2022-09-04T14:48:07.591196Z",
"structure_string": "Sr4 Al8 H24 C8 O44\n1.0\n5.651240 0.000000 0.000000\n0.000000 9.165822 0.000000\n0.000000 0.000000 16.181380\nSr Al H C O\n4 8 24 8 44\ndirect\n0.250000 0.475585 0.414205 Sr\n0.750000 0.524415 0.585795 Sr\n0.750000 0.975585 0.085795 Sr\n0.250000 0.024415 0.914205 Sr\n0.501830 0.172264 0.295810 Al\n0.498170 0.827736 0.704190 Al\n0.498170 0.672264 0.204190 Al\n0.001830 0.827736 0.704190 Al\n0.501830 0.327736 0.795810 Al\n0.998170 0.172264 0.295810 Al\n0.998170 0.327736 0.795810 Al\n0.001830 0.672264 0.204190 Al\n0.250000 0.869666 0.280689 H\n0.750000 0.130334 0.719311 H\n0.750000 0.369666 0.219311 H\n0.250000 0.630334 0.780689 H\n0.110825 0.341155 0.029935 H\n0.889175 0.658845 0.970065 H\n0.889175 0.841155 0.470065 H\n0.610825 0.658845 0.970065 H\n0.110825 0.158845 0.529935 H\n0.389175 0.341155 0.029935 H\n0.389175 0.158845 0.529935 H\n0.610825 0.841155 0.470065 H\n0.250000 0.033929 0.394447 H\n0.750000 0.966071 0.605553 H\n0.750000 0.533929 0.105553 H\n0.250000 0.466071 0.894447 H\n0.250000 0.387950 0.243686 H\n0.750000 0.612050 0.756314 H\n0.750000 0.887950 0.256314 H\n0.250000 0.112050 0.743686 H\n0.250000 0.483808 0.132140 H\n0.750000 0.516192 0.867860 H\n0.750000 0.983808 0.367860 H\n0.250000 0.016192 0.632140 H\n0.250000 0.081518 0.145969 C\n0.750000 0.918482 0.854031 C\n0.750000 0.581518 0.354031 C\n0.250000 0.418482 0.645969 C\n0.250000 0.748325 0.050445 C\n0.750000 0.251675 0.949555 C\n0.750000 0.248325 0.449555 C\n0.250000 0.751675 0.550445 C\n0.250000 0.305862 0.285430 O\n0.750000 0.694138 0.714570 O\n0.750000 0.805862 0.214570 O\n0.250000 0.194138 0.785430 O\n0.250000 0.786738 0.241723 O\n0.750000 0.213262 0.758277 O\n0.750000 0.286738 0.258277 O\n0.250000 0.713262 0.741723 O\n0.250000 0.045545 0.069078 O\n0.750000 0.954455 0.930922 O\n0.750000 0.545545 0.430922 O\n0.250000 0.454455 0.569078 O\n0.049674 0.098303 0.184370 O\n0.950326 0.901697 0.815630 O\n0.950326 0.598303 0.315630 O\n0.549674 0.901697 0.815630 O\n0.049674 0.401697 0.684370 O\n0.450326 0.098303 0.184370 O\n0.450326 0.401697 0.684370 O\n0.549674 0.598303 0.315630 O\n0.548214 0.240150 0.409443 O\n0.451786 0.759850 0.590557 O\n0.451786 0.740150 0.090557 O\n0.048214 0.759850 0.590557 O\n0.548214 0.259850 0.909443 O\n0.951786 0.240150 0.409443 O\n0.951786 0.259850 0.909443 O\n0.048214 0.740150 0.090557 O\n0.250000 0.402654 0.040868 O\n0.750000 0.597346 0.959132 O\n0.750000 0.902654 0.459132 O\n0.250000 0.097346 0.540868 O\n0.250000 0.533512 0.187702 O\n0.750000 0.466488 0.812298 O\n0.750000 0.033512 0.312298 O\n0.250000 0.966488 0.687702 O\n0.250000 0.735308 0.472230 O\n0.750000 0.264692 0.527770 O\n0.750000 0.235308 0.027770 O\n0.250000 0.764692 0.972230 O\n0.250000 0.046338 0.334342 O\n0.750000 0.953662 0.665658 O\n0.750000 0.546338 0.165658 O\n0.250000 0.453662 0.834342 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Sr",
"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-H-O-Sr",
"density": 2.7549580804652765,
"density_atomic": 0.10499096917228526,
"volume": 838.1673270926391,
"volume_molar": 5.73586548202822,
"formula_full": "Sr4 Al8 H24 C8 O44",
"formula_reduced": "SrAl2H6C2O11",
"formula_anonymous": "AB2C2D6E11",
"energy": -600.6768929699999,
"energy_per_atom": -6.825873783749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.44889297,
"band_gap": 5.103899999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.792000Z",
"spacegroup": 62
},
{
"id": "mp-1206591",
"created_at": "2022-09-04T14:48:07.597996Z",
"structure_string": "Cr1 Sn1 Ru2\n1.0\n-3.120298 -3.120298 0.000000\n-3.120298 0.000000 -3.120298\n0.000000 -3.120298 -3.120298\nCr Sn Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Sn\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cr",
"Sn",
"Ru"
],
"chemical_system": "Cr-Ru-Sn",
"density": 10.189678658274302,
"density_atomic": 0.06583271671663107,
"volume": 60.760062769663804,
"volume_molar": 9.147641264633771,
"formula_full": "Cr1 Sn1 Ru2",
"formula_reduced": "CrSnRu2",
"formula_anonymous": "ABC2",
"energy": -32.48768661,
"energy_per_atom": -8.1219216525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.48768661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0190708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.164000Z",
"spacegroup": 225
},
{
"id": "mp-25923",
"created_at": "2022-09-04T14:48:07.598942Z",
"structure_string": "Li6 Mn9 P8 O32\n1.0\n9.285547 0.000000 0.000000\n-3.275083 8.302516 0.000000\n-1.778706 -2.608501 8.535782\nLi Mn P O\n6 9 8 32\ndirect\n0.024122 0.120553 0.361028 Li\n0.268514 0.767923 0.039504 Li\n0.359982 0.313998 0.313595 Li\n0.640018 0.686002 0.686405 Li\n0.731486 0.232077 0.960496 Li\n0.975878 0.879447 0.638972 Li\n0.000000 0.500000 0.500000 Mn\n0.043365 0.302951 0.796596 Mn\n0.422818 0.867336 0.716579 Mn\n0.000000 0.000000 0.000000 Mn\n0.466843 0.717801 0.319091 Mn\n0.500000 0.500000 0.000000 Mn\n0.533157 0.282199 0.680909 Mn\n0.577182 0.132664 0.283421 Mn\n0.956635 0.697049 0.203404 Mn\n0.713098 0.024030 0.600367 P\n0.900589 0.604471 0.834640 P\n0.718725 0.537913 0.341040 P\n0.661087 0.887866 0.045240 P\n0.338913 0.112134 0.954760 P\n0.281275 0.462087 0.658960 P\n0.099411 0.395529 0.165360 P\n0.286902 0.975970 0.399633 P\n0.885125 0.046974 0.685209 O\n0.971651 0.310099 0.999251 O\n0.962424 0.497501 0.727559 O\n0.669694 0.067169 0.098460 O\n0.715191 0.070584 0.446926 O\n0.881468 0.694331 0.435082 O\n0.742202 0.386365 0.384541 O\n0.657623 0.129671 0.716882 O\n0.834238 0.894985 0.104789 O\n0.114875 0.953026 0.314791 O\n0.028349 0.689901 0.000749 O\n0.037576 0.502499 0.272441 O\n0.330306 0.932831 0.901540 O\n0.284809 0.929416 0.553074 O\n0.118532 0.305669 0.564918 O\n0.257798 0.613635 0.615459 O\n0.342377 0.870329 0.283118 O\n0.165762 0.105015 0.895211 O\n0.116203 0.250938 0.228191 O\n0.292499 0.475119 0.836304 O\n0.266596 0.510021 0.153086 O\n0.599987 0.818223 0.864804 O\n0.436480 0.456711 0.629006 O\n0.587790 0.836217 0.561692 O\n0.456343 0.238440 0.886665 O\n0.543657 0.761560 0.113335 O\n0.412210 0.163783 0.438308 O\n0.563520 0.543289 0.370994 O\n0.400013 0.181777 0.135196 O\n0.733404 0.489979 0.846914 O\n0.707501 0.524881 0.163696 O\n0.883797 0.749062 0.771809 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.269989958382476,
"density_atomic": 0.08357996036009534,
"volume": 658.0524776876941,
"volume_molar": 7.205244814731006,
"formula_full": "Li6 Mn9 P8 O32",
"formula_reduced": "Li6Mn9(PO4)8",
"formula_anonymous": "A6B8C9D32",
"energy": -436.67209796,
"energy_per_atom": -7.939492690181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.67609796,
"band_gap": 2.6601,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.0003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.557000Z",
"spacegroup": 2
},
{
"id": "mp-861640",
"created_at": "2022-09-04T14:48:07.602305Z",
"structure_string": "Ti2 Al1 Re1\n1.0\n0.000000 3.144712 3.144712\n3.144712 0.000000 3.144712\n3.144712 3.144712 0.000000\nTi Al Re\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Al",
"Re"
],
"chemical_system": "Al-Re-Ti",
"density": 8.24757100401431,
"density_atomic": 0.06431131086326367,
"volume": 62.19745712390551,
"volume_molar": 9.364046042855593,
"formula_full": "Ti2 Al1 Re1",
"formula_reduced": "Ti2AlRe",
"formula_anonymous": "ABC2",
"energy": -33.73980089,
"energy_per_atom": -8.4349502225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.73980089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.660000Z",
"spacegroup": 225
},
{
"id": "mp-27465",
"created_at": "2022-09-04T14:48:07.612348Z",
"structure_string": "S32 O4\n1.0\n8.532975 0.000000 0.000000\n0.000000 8.724481 0.000000\n0.000000 0.000000 14.212353\nS O\n32 4\ndirect\n0.532585 0.492050 0.361930 S\n0.467415 0.992050 0.638070 S\n0.467415 0.492050 0.861930 S\n0.532585 0.992050 0.138070 S\n0.490326 0.355050 0.471964 S\n0.509674 0.855050 0.528036 S\n0.509674 0.355050 0.971964 S\n0.490326 0.855050 0.028036 S\n0.640045 0.411532 0.583379 S\n0.359955 0.911532 0.416621 S\n0.359955 0.411532 0.083379 S\n0.640045 0.911532 0.916621 S\n0.821001 0.256089 0.585126 S\n0.178999 0.756089 0.414874 S\n0.178999 0.256089 0.085126 S\n0.821001 0.756089 0.914874 S\n0.014420 0.353478 0.523702 S\n0.985580 0.853478 0.476298 S\n0.985580 0.353478 0.023702 S\n0.014420 0.853478 0.976298 S\n0.026757 0.283898 0.382863 S\n0.973243 0.783898 0.617137 S\n0.973243 0.283898 0.882863 S\n0.026757 0.783898 0.117137 S\n0.931999 0.445421 0.300669 S\n0.068001 0.945421 0.699331 S\n0.068001 0.445421 0.800669 S\n0.931999 0.945421 0.199331 S\n0.691161 0.850428 0.230514 S\n0.308839 0.350428 0.769486 S\n0.308839 0.850428 0.730514 S\n0.691161 0.350428 0.269486 S\n0.689548 0.693253 0.190608 O\n0.310452 0.193253 0.809392 O\n0.310452 0.693253 0.690608 O\n0.689548 0.193253 0.309392 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"S",
"O"
],
"chemical_system": "O-S",
"density": 1.7108047709229701,
"density_atomic": 0.03402486733878128,
"volume": 1058.0496800047029,
"volume_molar": 17.699233622392438,
"formula_full": "S32 O4",
"formula_reduced": "S8O",
"formula_anonymous": "AB8",
"energy": -159.23944208999998,
"energy_per_atom": -4.423317835833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.49144209,
"band_gap": 2.3868,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.229000Z",
"spacegroup": 29
},
{
"id": "mp-2013",
"created_at": "2022-09-04T14:48:07.612233Z",
"structure_string": "Ho1 Tl3\n1.0\n4.771546 0.000000 0.000000\n0.000000 4.771546 0.000000\n0.000000 0.000000 4.771546\nHo Tl\n1 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ho",
"Tl"
],
"chemical_system": "Ho-Tl",
"density": 11.893128944802614,
"density_atomic": 0.03681990353497621,
"volume": 108.63689515645507,
"volume_molar": 16.355666859038365,
"formula_full": "Ho1 Tl3",
"formula_reduced": "HoTl3",
"formula_anonymous": "AB3",
"energy": -12.53428275,
"energy_per_atom": -3.1335706875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.53428275,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.88e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.634000Z",
"spacegroup": 221
},
{
"id": "mp-29657",
"created_at": "2022-09-04T14:48:07.614217Z",
"structure_string": "Na16 Ge16\n1.0\n6.676769 0.000000 0.000000\n0.000000 11.442207 0.000000\n0.000000 5.224881 10.712864\nNa Ge\n16 16\ndirect\n0.064432 0.767459 0.096876 Na\n0.564432 0.732541 0.903124 Na\n0.935568 0.232541 0.903124 Na\n0.435568 0.267459 0.096876 Na\n0.146443 0.239676 0.393334 Na\n0.646443 0.260324 0.606666 Na\n0.853557 0.760324 0.606666 Na\n0.353557 0.739676 0.393334 Na\n0.819348 0.596946 0.395960 Na\n0.319348 0.903054 0.604040 Na\n0.180652 0.403054 0.604040 Na\n0.680652 0.096946 0.395960 Na\n0.863333 0.451569 0.141025 Na\n0.363333 0.048431 0.858975 Na\n0.136667 0.548431 0.858975 Na\n0.636667 0.951569 0.141025 Na\n0.526220 0.654984 0.191550 Ge\n0.026220 0.845016 0.808450 Ge\n0.473780 0.345016 0.808450 Ge\n0.973780 0.154984 0.191550 Ge\n0.539831 0.399676 0.324434 Ge\n0.039831 0.100324 0.675566 Ge\n0.460169 0.600324 0.675566 Ge\n0.960169 0.899676 0.324434 Ge\n0.218576 0.525288 0.325751 Ge\n0.718576 0.974712 0.674249 Ge\n0.781424 0.474712 0.674249 Ge\n0.281424 0.025288 0.325751 Ge\n0.316206 0.507337 0.124390 Ge\n0.816206 0.992663 0.875610 Ge\n0.683794 0.492663 0.875610 Ge\n0.183794 0.007337 0.124390 Ge\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Na",
"Ge"
],
"chemical_system": "Ge-Na",
"density": 3.1044198041671316,
"density_atomic": 0.03909923277248083,
"volume": 818.4303816447909,
"volume_molar": 15.402196751642036,
"formula_full": "Na16 Ge16",
"formula_reduced": "NaGe",
"formula_anonymous": "AB",
"energy": -100.07864947,
"energy_per_atom": -3.1274577959375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.07864947,
"band_gap": 0.7666999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044172,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.437000Z",
"spacegroup": 14
},
{
"id": "mp-1077297",
"created_at": "2022-09-04T14:48:07.617329Z",
"structure_string": "Zr4 Ir2\n1.0\n-3.271627 3.271627 2.889464\n3.271627 -3.271627 2.889464\n3.271627 3.271627 -2.889464\nZr Ir\n4 2\ndirect\n0.671607 0.171607 0.843214 Zr\n0.328393 0.828393 0.156786 Zr\n0.828393 0.671607 0.500000 Zr\n0.171607 0.328393 0.500000 Zr\n0.750000 0.750000 0.000000 Ir\n0.250000 0.250000 0.000000 Ir\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zr",
"Ir"
],
"chemical_system": "Ir-Zr",
"density": 10.058132932088222,
"density_atomic": 0.048500520988690426,
"volume": 123.71001130893228,
"volume_molar": 12.4166516920597,
"formula_full": "Zr4 Ir2",
"formula_reduced": "Zr2Ir",
"formula_anonymous": "AB2",
"energy": -55.87750611,
"energy_per_atom": -9.312917685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.87750611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006844,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.203000Z",
"spacegroup": 140
},
{
"id": "mp-26041",
"created_at": "2022-09-04T14:48:07.627367Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n0.000183 0.000064 5.097195\n10.258469 0.001308 0.000367\n0.000895 6.877322 0.000091\nLi Fe P O\n4 4 4 16\ndirect\n0.695419 0.154024 0.212691 Li\n0.804609 0.654048 0.212633 Li\n0.304929 0.845944 0.712834 Li\n0.195039 0.345952 0.712784 Li\n0.196282 0.348415 0.212563 Fe\n0.303761 0.848374 0.212592 Fe\n0.803602 0.651580 0.712426 Fe\n0.696387 0.151632 0.712474 Fe\n0.692873 0.403057 0.463828 P\n0.193213 0.096954 0.963591 P\n0.306802 0.596944 0.963577 P\n0.807102 0.903046 0.463844 P\n0.608896 0.620659 0.966022 O\n0.891116 0.120678 0.966054 O\n0.390825 0.379164 0.466178 O\n0.109156 0.879129 0.466211 O\n0.185490 0.660048 0.148495 O\n0.685925 0.840162 0.649016 O\n0.814004 0.340221 0.649055 O\n0.314546 0.160090 0.148460 O\n0.740616 0.050969 0.461608 O\n0.759391 0.550977 0.461514 O\n0.260032 0.949070 0.961672 O\n0.239986 0.449070 0.961609 O\n0.195646 0.661675 0.776132 O\n0.804404 0.338205 0.276680 O\n0.304324 0.161665 0.776114 O\n0.695624 0.838247 0.276645 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9138391525902336,
"density_atomic": 0.07786187927301355,
"volume": 359.61115068673445,
"volume_molar": 7.734389172503876,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -211.48742988,
"energy_per_atom": -7.553122495714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.47142988,
"band_gap": 3.595,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.109000Z",
"spacegroup": 33
},
{
"id": "mp-1246783",
"created_at": "2022-09-04T14:48:07.629384Z",
"structure_string": "Hf2 Cr2 Ag2 S8\n1.0\n12.996641 0.000000 -5.666351\n0.000000 3.601837 0.000000\n-0.112943 0.000000 6.097538\nHf Cr Ag S\n2 2 2 8\ndirect\n0.753259 0.000000 0.767285 Hf\n0.253259 0.500000 0.767285 Hf\n0.246184 0.000000 0.232523 Cr\n0.746184 0.500000 0.232523 Cr\n0.001651 0.500000 0.519340 Ag\n0.501651 0.000000 0.519340 Ag\n0.138063 0.500000 0.985900 S\n0.866489 0.500000 0.034189 S\n0.638063 0.000000 0.985900 S\n0.366489 0.000000 0.034189 S\n0.143340 0.000000 0.467679 S\n0.851014 0.000000 0.493084 S\n0.643340 0.500000 0.467679 S\n0.351014 0.500000 0.493084 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Hf",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-Hf-S",
"density": 5.473295418840124,
"density_atomic": 0.04944698182480967,
"volume": 283.13153772664845,
"volume_molar": 12.178985527036623,
"formula_full": "Hf2 Cr2 Ag2 S8",
"formula_reduced": "HfCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -94.98080946,
"energy_per_atom": -6.784343532857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.95680946,
"band_gap": 0.9164,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0012346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.795000Z",
"spacegroup": 8
}
]
}