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=10118",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=10116",
"results": [
{
"id": "mp-779448",
"created_at": "2022-09-04T14:47:05.634650Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.509439 0.000000 0.000000\n0.180165 7.451672 0.000000\n0.236921 0.781171 7.423457\nMn O F\n8 13 3\ndirect\n0.501146 0.701749 0.952059 Mn\n0.517248 0.294232 0.061805 Mn\n0.486325 0.188189 0.448399 Mn\n0.500207 0.800722 0.555898 Mn\n0.014038 0.953977 0.210062 Mn\n0.007535 0.558732 0.293919 Mn\n0.991999 0.456272 0.698749 Mn\n0.016274 0.062622 0.795650 Mn\n0.241856 0.094451 0.018272 O\n0.228559 0.734148 0.153223 O\n0.228763 0.236661 0.648780 O\n0.225837 0.596999 0.511480 O\n0.264064 0.340697 0.266486 O\n0.273204 0.981547 0.412788 O\n0.259588 0.845376 0.767276 O\n0.733786 0.153463 0.237883 O\n0.719663 0.652496 0.732162 O\n0.735575 0.514957 0.095592 O\n0.728134 0.015510 0.594252 O\n0.765895 0.266788 0.845625 O\n0.764001 0.768845 0.341295 O\n0.268902 0.464675 0.914553 F\n0.749008 0.401460 0.467190 F\n0.778394 0.915431 0.976605 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.689673169267879,
"density_atomic": 0.09621190142058265,
"volume": 249.44938875166716,
"volume_molar": 6.259247214827086,
"formula_full": "Mn8 O13 F3",
"formula_reduced": "Mn8O13F3",
"formula_anonymous": "A3B8C13",
"energy": -190.13772621,
"energy_per_atom": -7.9224052587500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.47672621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0019842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.148000Z",
"spacegroup": 1
},
{
"id": "mp-1016999",
"created_at": "2022-09-04T14:47:05.641101Z",
"structure_string": "Sr1 Ge1 O3\n1.0\n3.856810 0.000000 0.000000\n0.000000 3.856810 0.000000\n0.000000 0.000000 3.856810\nSr Ge O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Ge",
"O"
],
"chemical_system": "Ge-O-Sr",
"density": 6.027906042529566,
"density_atomic": 0.0871535879228583,
"volume": 57.36998463477624,
"volume_molar": 6.909802457393195,
"formula_full": "Sr1 Ge1 O3",
"formula_reduced": "SrGeO3",
"formula_anonymous": "ABC3",
"energy": -34.12384665,
"energy_per_atom": -6.82476933,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.06284665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.318000Z",
"spacegroup": 221
},
{
"id": "mp-771037",
"created_at": "2022-09-04T14:47:05.650507Z",
"structure_string": "Li12 Mn4 B4 As4 O28\n1.0\n0.227819 -0.000045 5.074557\n8.479623 0.000607 0.416761\n0.000974 13.690656 -0.000158\nLi Mn B As O\n12 4 4 4 28\ndirect\n0.768414 0.096332 0.125051 Li\n0.768482 0.096254 0.624999 Li\n0.231604 0.903696 0.374943 Li\n0.231542 0.903735 0.874994 Li\n0.248278 0.232728 0.000404 Li\n0.248509 0.232716 0.500383 Li\n0.248530 0.232628 0.249646 Li\n0.248177 0.232753 0.749496 Li\n0.751433 0.767381 0.250352 Li\n0.751843 0.767245 0.750493 Li\n0.751728 0.767288 0.499592 Li\n0.751494 0.767252 0.999607 Li\n0.785762 0.314914 0.874944 Mn\n0.214201 0.685060 0.625062 Mn\n0.786259 0.314930 0.374956 Mn\n0.213759 0.685047 0.125066 Mn\n0.701968 0.038707 0.375002 B\n0.701789 0.038623 0.875010 B\n0.297997 0.961325 0.124997 B\n0.298222 0.961354 0.624983 B\n0.741440 0.417112 0.125022 As\n0.741750 0.417149 0.625006 As\n0.258571 0.582917 0.374986 As\n0.258236 0.582829 0.875000 As\n0.368114 0.110756 0.125023 O\n0.368242 0.110805 0.624975 O\n0.631937 0.889265 0.374966 O\n0.631793 0.889171 0.875012 O\n0.958743 0.085731 0.375003 O\n0.958435 0.085753 0.875020 O\n0.041262 0.914299 0.124999 O\n0.041551 0.914245 0.624978 O\n0.511251 0.171749 0.375010 O\n0.510788 0.171590 0.874981 O\n0.488754 0.828271 0.125000 O\n0.489188 0.828381 0.625014 O\n0.403228 0.465295 0.125059 O\n0.403502 0.465330 0.625054 O\n0.596773 0.534719 0.374941 O\n0.596489 0.534639 0.874939 O\n0.132026 0.401759 0.374950 O\n0.131653 0.401725 0.874945 O\n0.867966 0.598265 0.125050 O\n0.868334 0.598258 0.625053 O\n0.837395 0.293377 0.029920 O\n0.837674 0.293372 0.529924 O\n0.837578 0.293184 0.220048 O\n0.837671 0.293133 0.720018 O\n0.162385 0.706855 0.279963 O\n0.162347 0.706837 0.779985 O\n0.162578 0.706645 0.470093 O\n0.162354 0.706615 0.970084 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Mn",
"B",
"As",
"O"
],
"chemical_system": "As-B-Li-Mn-O",
"density": 3.090366942386614,
"density_atomic": 0.08846342188304475,
"volume": 587.8135719048703,
"volume_molar": 6.80749244355675,
"formula_full": "Li12 Mn4 B4 As4 O28",
"formula_reduced": "Li3MnBAsO7",
"formula_anonymous": "ABCD3E7",
"energy": -359.92848768,
"energy_per_atom": -6.921701686153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.02048768,
"band_gap": 0.9887,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.000193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.061000Z",
"spacegroup": 11
},
{
"id": "mp-1080856",
"created_at": "2022-09-04T14:47:05.653734Z",
"structure_string": "Ce16 Se32\n1.0\n14.939362 0.000000 0.000000\n0.000000 14.939362 0.000000\n0.000000 0.000000 13.760202\nCe Se\n16 32\ndirect\n0.279688 0.552067 0.061824 Ce\n0.720312 0.552067 0.438176 Ce\n0.220312 0.052067 0.061824 Ce\n0.779688 0.052067 0.438176 Ce\n0.720312 0.447933 0.061824 Ce\n0.279688 0.447933 0.438176 Ce\n0.779688 0.947933 0.061824 Ce\n0.220312 0.947933 0.438176 Ce\n0.447933 0.279688 0.938176 Ce\n0.447933 0.720312 0.561824 Ce\n0.947933 0.220312 0.938176 Ce\n0.947933 0.779688 0.561824 Ce\n0.552067 0.720312 0.938176 Ce\n0.552067 0.279688 0.561824 Ce\n0.052067 0.779688 0.938176 Ce\n0.052067 0.220312 0.561824 Ce\n0.879243 0.620757 0.500000 Se\n0.120757 0.620757 0.000000 Se\n0.620757 0.120757 0.500000 Se\n0.379243 0.120757 0.000000 Se\n0.120757 0.379243 0.500000 Se\n0.879243 0.379243 0.000000 Se\n0.379243 0.879243 0.500000 Se\n0.620757 0.879243 0.000000 Se\n0.000000 0.239506 0.750000 Se\n0.500000 0.739506 0.750000 Se\n0.000000 0.760494 0.750000 Se\n0.500000 0.260494 0.750000 Se\n0.760494 0.000000 0.250000 Se\n0.260494 0.500000 0.250000 Se\n0.239506 0.000000 0.250000 Se\n0.739506 0.500000 0.250000 Se\n0.321752 0.410835 0.945322 Se\n0.678248 0.410835 0.554678 Se\n0.178248 0.910835 0.945322 Se\n0.821752 0.910835 0.554678 Se\n0.678248 0.589165 0.945322 Se\n0.321752 0.589165 0.554678 Se\n0.821752 0.089165 0.945322 Se\n0.178248 0.089165 0.554678 Se\n0.589165 0.321752 0.054678 Se\n0.589165 0.678248 0.445322 Se\n0.089165 0.178248 0.054678 Se\n0.089165 0.821752 0.445322 Se\n0.410835 0.678248 0.054678 Se\n0.410835 0.321752 0.445322 Se\n0.910835 0.821752 0.054678 Se\n0.910835 0.178248 0.445322 Se\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.578391702595562,
"density_atomic": 0.015629760605576994,
"volume": 3071.0643119429924,
"volume_molar": 38.529961603194266,
"formula_full": "Ce16 Se32",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -274.08003497,
"energy_per_atom": -5.710000728541666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.97603497,
"band_gap": 0.9867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0489571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.384000Z",
"spacegroup": 133
},
{
"id": "mp-777902",
"created_at": "2022-09-04T14:47:05.687092Z",
"structure_string": "Ti3 Mn2 Cu1 P6 O24\n1.0\n7.472994 -4.329176 0.000000\n7.472994 4.329176 0.000000\n4.965061 0.000000 7.066510\nTi Mn Cu P O\n3 2 1 6 24\ndirect\n0.143676 0.143676 0.143675 Ti\n0.353792 0.353792 0.353792 Ti\n0.647088 0.647088 0.647088 Ti\n0.995365 0.995365 0.995365 Mn\n0.499154 0.499154 0.499154 Mn\n0.853530 0.853530 0.853530 Cu\n0.955547 0.542060 0.251801 P\n0.251801 0.955547 0.542060 P\n0.542060 0.251801 0.955547 P\n0.457048 0.752208 0.046030 P\n0.752208 0.046030 0.457048 P\n0.046030 0.457048 0.752208 P\n0.486792 0.323736 0.114673 O\n0.114673 0.486792 0.323736 O\n0.260149 0.913329 0.059018 O\n0.323736 0.114673 0.486792 O\n0.609700 0.808269 0.019453 O\n0.430196 0.585705 0.238320 O\n0.913329 0.059018 0.260149 O\n0.585705 0.238320 0.430196 O\n0.001272 0.378303 0.190192 O\n0.238320 0.430196 0.585705 O\n0.947997 0.732435 0.093897 O\n0.190192 0.001272 0.378303 O\n0.808269 0.019453 0.609700 O\n0.059018 0.260149 0.913329 O\n0.763654 0.552301 0.418155 O\n0.019453 0.609700 0.808269 O\n0.418155 0.763654 0.552301 O\n0.093897 0.947997 0.732435 O\n0.552301 0.418155 0.763654 O\n0.378303 0.190192 0.001272 O\n0.692365 0.879090 0.503703 O\n0.732435 0.093897 0.947997 O\n0.879090 0.503703 0.692365 O\n0.503703 0.692365 0.879090 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Mn",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mn-O-P-Ti",
"density": 3.22080948554328,
"density_atomic": 0.07873496731093987,
"volume": 457.230138393643,
"volume_molar": 7.648622925335551,
"formula_full": "Ti3 Mn2 Cu1 P6 O24",
"formula_reduced": "Ti3Mn2Cu(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -296.8160556,
"energy_per_atom": -8.244890433333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.9920556,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0217674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.150000Z",
"spacegroup": 146
},
{
"id": "mp-6255",
"created_at": "2022-09-04T14:47:05.619518Z",
"structure_string": "Ca12 Sc8 Si12 O48\n1.0\n-6.183665 6.183665 6.183665\n6.183665 -6.183665 6.183665\n6.183665 6.183665 -6.183665\nCa Sc Si O\n12 8 12 48\ndirect\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.125000 0.375000 0.750000 Ca\n0.625000 0.875000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.375000 0.125000 0.250000 Ca\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.125000 0.875000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.490107 0.381475 0.291672 O\n0.301565 0.891368 0.009893 O\n0.608632 0.910197 0.118525 O\n0.589803 0.198435 0.208328 O\n0.118525 0.009893 0.208328 O\n0.198435 0.208328 0.589803 O\n0.198435 0.490107 0.608632 O\n0.208328 0.589803 0.198435 O\n0.381475 0.589803 0.891368 O\n0.910197 0.291672 0.301565 O\n0.291672 0.301565 0.910197 O\n0.208328 0.118525 0.009893 O\n0.490107 0.608632 0.198435 O\n0.891368 0.381475 0.589803 O\n0.009893 0.208328 0.118525 O\n0.608632 0.198435 0.490107 O\n0.589803 0.891368 0.381475 O\n0.009893 0.301565 0.891368 O\n0.910197 0.118525 0.608632 O\n0.618525 0.410197 0.108632 O\n0.118525 0.608632 0.910197 O\n0.291672 0.490107 0.381475 O\n0.891368 0.009893 0.301565 O\n0.301565 0.910197 0.291672 O\n0.509893 0.618525 0.708328 O\n0.698435 0.108632 0.990107 O\n0.391368 0.089803 0.881475 O\n0.410197 0.801565 0.791672 O\n0.881475 0.990107 0.791672 O\n0.801565 0.791672 0.410197 O\n0.801565 0.509893 0.391368 O\n0.791672 0.410197 0.801565 O\n0.698435 0.089803 0.708328 O\n0.108632 0.990107 0.698435 O\n0.708328 0.509893 0.618525 O\n0.618525 0.708328 0.509893 O\n0.881475 0.391368 0.089803 O\n0.089803 0.881475 0.391368 O\n0.990107 0.698435 0.108632 O\n0.410197 0.108632 0.618525 O\n0.391368 0.801565 0.509893 O\n0.990107 0.791672 0.881475 O\n0.108632 0.618525 0.410197 O\n0.509893 0.391368 0.801565 O\n0.791672 0.881475 0.990107 O\n0.708328 0.698435 0.089803 O\n0.089803 0.708328 0.698435 O\n0.381475 0.291672 0.490107 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Sc",
"Si",
"O"
],
"chemical_system": "Ca-O-Sc-Si",
"density": 3.415863039215185,
"density_atomic": 0.08458476259784248,
"volume": 945.7968260827226,
"volume_molar": 7.119652021289244,
"formula_full": "Ca12 Sc8 Si12 O48",
"formula_reduced": "Ca3Sc2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -665.07975306,
"energy_per_atom": -8.31349691325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.10375306,
"band_gap": 4.1025,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0358152,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.026000Z",
"spacegroup": 230
},
{
"id": "mp-676229",
"created_at": "2022-09-04T14:47:05.842033Z",
"structure_string": "Rb5 N1 O5\n1.0\n4.220822 0.000000 0.000000\n1.411818 4.094996 0.000000\n0.555595 0.809466 18.500823\nRb N O\n5 1 5\ndirect\n0.032029 0.914506 0.021428 Rb\n0.055783 0.902008 0.778534 Rb\n0.976376 0.093306 0.601288 Rb\n0.006271 0.041914 0.195707 Rb\n0.013727 0.981422 0.408030 Rb\n0.463590 0.539117 0.291951 N\n0.747613 0.554679 0.309217 O\n0.430773 0.259101 0.725315 O\n0.445567 0.252902 0.291779 O\n0.433427 0.206721 0.502828 O\n0.405844 0.253323 0.075723 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Rb",
"N",
"O"
],
"chemical_system": "N-O-Rb",
"density": 2.707265361453855,
"density_atomic": 0.03439941979753375,
"volume": 319.77283526126917,
"volume_molar": 17.50651841061504,
"formula_full": "Rb5 N1 O5",
"formula_reduced": "Rb5NO5",
"formula_anonymous": "AB5C5",
"energy": -49.21407527,
"energy_per_atom": -4.474006842727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.77907527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.236000Z",
"spacegroup": 1
},
{
"id": "mp-1214490",
"created_at": "2022-09-04T14:47:05.881017Z",
"structure_string": "Ba2 H2 Br4 O12\n1.0\n-4.820300 -4.240507 4.019153\n4.820300 -4.240507 -4.019153\n4.976657 4.240507 4.675553\nBa H Br O\n2 2 4 12\ndirect\n0.587921 0.337921 0.250000 Ba\n0.412079 0.662079 0.750000 Ba\n0.947912 0.697912 0.250000 H\n0.052088 0.302088 0.750000 H\n0.988063 0.174749 0.197784 Br\n0.011937 0.825251 0.802216 Br\n0.476965 0.790279 0.302216 Br\n0.523035 0.209721 0.697784 Br\n0.652644 0.048343 0.397382 O\n0.347356 0.951657 0.602618 O\n0.150961 0.255262 0.102618 O\n0.849039 0.744738 0.897382 O\n0.731081 0.097522 0.017697 O\n0.268919 0.902478 0.982303 O\n0.579824 0.713384 0.482303 O\n0.420176 0.286616 0.517697 O\n0.528887 0.679496 0.134151 O\n0.471113 0.320504 0.865849 O\n0.045345 0.394736 0.365849 O\n0.954655 0.605264 0.634151 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"H",
"Br",
"O"
],
"chemical_system": "Ba-Br-H-O",
"density": 3.628177900810006,
"density_atomic": 0.05543571983590844,
"volume": 360.778214104564,
"volume_molar": 10.863285942395507,
"formula_full": "Ba2 H2 Br4 O12",
"formula_reduced": "BaH(BrO3)2",
"formula_anonymous": "ABC2D6",
"energy": -92.94400779,
"energy_per_atom": -4.6472003895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.70000779,
"band_gap": 3.5321,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.559000Z",
"spacegroup": 15
},
{
"id": "mp-982384",
"created_at": "2022-09-04T14:47:05.923506Z",
"structure_string": "Tb6 H18\n1.0\n3.188179 -5.522089 0.000000\n3.188179 5.522089 0.000000\n0.000000 0.000000 6.626986\nTb H\n6 18\ndirect\n0.000000 0.663404 0.750000 Tb\n0.336596 0.336596 0.750000 Tb\n0.663404 0.000000 0.750000 Tb\n0.663404 0.663404 0.250000 Tb\n0.000000 0.336596 0.250000 Tb\n0.336596 0.000000 0.250000 Tb\n0.678218 0.651099 0.592957 H\n0.348901 0.027119 0.592957 H\n0.972881 0.321782 0.592957 H\n0.333333 0.666667 0.681034 H\n0.000000 0.000000 0.750000 H\n0.666667 0.333333 0.818966 H\n0.027119 0.348901 0.907043 H\n0.651099 0.678218 0.907043 H\n0.321782 0.972881 0.907043 H\n0.678218 0.027119 0.092957 H\n0.348901 0.321782 0.092957 H\n0.972881 0.651099 0.092957 H\n0.333333 0.666667 0.181034 H\n0.000000 0.000000 0.250000 H\n0.666667 0.333333 0.318966 H\n0.027119 0.678218 0.407043 H\n0.651099 0.972881 0.407043 H\n0.321782 0.348901 0.407043 H\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Tb",
"H"
],
"chemical_system": "H-Tb",
"density": 6.914916287634124,
"density_atomic": 0.10285350457094689,
"volume": 233.34158714490027,
"volume_molar": 5.855066178951651,
"formula_full": "Tb6 H18",
"formula_reduced": "TbH3",
"formula_anonymous": "AB3",
"energy": -106.36084022,
"energy_per_atom": -4.431701675833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.13884022000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002038,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.529000Z",
"spacegroup": 165
},
{
"id": "mp-29342",
"created_at": "2022-09-04T14:47:06.257894Z",
"structure_string": "Ca3 P1 Cl3\n1.0\n5.713182 0.000000 0.000000\n0.000000 5.713182 0.000000\n0.000000 0.000000 5.713182\nCa P Cl\n3 1 3\ndirect\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ca",
"P",
"Cl"
],
"chemical_system": "Ca-Cl-P",
"density": 2.2935316521388778,
"density_atomic": 0.03753737182916544,
"volume": 186.48082321419224,
"volume_molar": 16.043053806236305,
"formula_full": "Ca3 P1 Cl3",
"formula_reduced": "Ca3PCl3",
"formula_anonymous": "AB3C3",
"energy": -32.88825558,
"energy_per_atom": -4.698322225714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.04625558,
"band_gap": 1.8419000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0034436,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.062000Z",
"spacegroup": 221
},
{
"id": "mp-1246118",
"created_at": "2022-09-04T14:47:06.303678Z",
"structure_string": "Ca10 Zr4 N12\n1.0\n6.437459 -0.064774 -0.379786\n-3.687467 5.885652 0.000000\n-2.967074 -1.858925 12.999680\nCa Zr N\n10 4 12\ndirect\n0.042355 0.775915 0.028885 Ca\n0.957645 0.733559 0.471115 Ca\n0.957645 0.224085 0.971115 Ca\n0.042355 0.266441 0.528885 Ca\n0.332960 0.004038 0.713187 Ca\n0.667040 0.671079 0.786813 Ca\n0.667040 0.995962 0.286813 Ca\n0.332960 0.328921 0.213187 Ca\n0.000000 0.415391 0.750000 Ca\n0.000000 0.584609 0.250000 Ca\n0.552728 0.837939 0.563120 Zr\n0.447272 0.285211 0.936880 Zr\n0.447272 0.162061 0.436880 Zr\n0.552728 0.714789 0.063120 Zr\n0.919762 0.905511 0.607208 N\n0.080238 0.985749 0.892792 N\n0.080238 0.094489 0.392792 N\n0.919762 0.014251 0.107208 N\n0.299585 0.639580 0.646730 N\n0.700415 0.339994 0.853270 N\n0.700415 0.360420 0.353270 N\n0.299585 0.660006 0.146730 N\n0.619812 0.163687 0.597361 N\n0.380188 0.543874 0.902639 N\n0.380188 0.836313 0.402639 N\n0.619812 0.456126 0.097361 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"Zr",
"N"
],
"chemical_system": "Ca-N-Zr",
"density": 3.228946524412312,
"density_atomic": 0.05414414643523005,
"volume": 480.19964690185867,
"volume_molar": 11.122422563635734,
"formula_full": "Ca10 Zr4 N12",
"formula_reduced": "Ca5Zr2N6",
"formula_anonymous": "A2B5C6",
"energy": -185.06671433,
"energy_per_atom": -7.117950551153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.73471433,
"band_gap": 1.1656,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.675000Z",
"spacegroup": 15
},
{
"id": "mp-1080157",
"created_at": "2022-09-04T14:47:06.326152Z",
"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n1.654954 -2.866464 0.000000\n1.654954 2.866464 0.000000\n0.000000 0.000000 37.818010\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.000000 0.000000 0.708513 Te\n0.000000 0.000000 0.606689 Te\n0.000000 0.000000 0.093927 Mo\n0.000000 0.000000 0.469585 W\n0.333333 0.666667 0.281792 W\n0.333333 0.666667 0.657605 W\n0.333333 0.666667 0.424961 Se\n0.333333 0.666667 0.514263 Se\n0.000000 0.000000 0.322378 S\n0.333333 0.666667 0.053461 S\n0.333333 0.666667 0.134385 S\n0.000000 0.000000 0.241191 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.501883874894173,
"density_atomic": 0.03344414974385489,
"volume": 358.8071483923705,
"volume_molar": 18.006559610942187,
"formula_full": "Te2 Mo1 W3 Se2 S4",
"formula_reduced": "Te2MoW3(SeS2)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -88.80135348,
"energy_per_atom": -7.4001127900000006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.84535348,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.338000Z",
"spacegroup": 156
}
]
}