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=1757",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=1755",
"results": [
{
"id": "mp-669528",
"created_at": "2022-09-04T14:46:00.740877Z",
"structure_string": "Na8 U4 O16\n1.0\n5.929111 0.000000 0.000000\n0.000000 5.977545 0.000000\n0.000000 0.000000 12.202759\nNa U O\n8 4 16\ndirect\n0.526620 0.471025 0.657099 Na\n0.526620 0.028975 0.842901 Na\n0.026620 0.471025 0.842901 Na\n0.473380 0.971025 0.157099 Na\n0.026620 0.028975 0.657099 Na\n0.473380 0.528975 0.342901 Na\n0.973380 0.971025 0.342901 Na\n0.973380 0.528975 0.157099 Na\n0.500000 0.500000 0.000000 U\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.807613 0.810757 0.527599 O\n0.472969 0.431282 0.844994 O\n0.307613 0.689243 0.527599 O\n0.192387 0.310757 0.027599 O\n0.527031 0.931282 0.344994 O\n0.472969 0.068718 0.655006 O\n0.692387 0.189243 0.027599 O\n0.192387 0.189243 0.472401 O\n0.027031 0.568718 0.344994 O\n0.692387 0.310757 0.472401 O\n0.307613 0.810757 0.972401 O\n0.027031 0.931282 0.155006 O\n0.972969 0.431282 0.655006 O\n0.807613 0.689243 0.972401 O\n0.527031 0.568718 0.155006 O\n0.972969 0.068718 0.844994 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"U",
"O"
],
"chemical_system": "Na-O-U",
"density": 5.3447255808474505,
"density_atomic": 0.06474221623739068,
"volume": 432.48442248767367,
"volume_molar": 9.301721674028858,
"formula_full": "Na8 U4 O16",
"formula_reduced": "Na2UO4",
"formula_anonymous": "AB2C4",
"energy": -219.00114607,
"energy_per_atom": -7.8214695025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.00914607,
"band_gap": 2.0002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.006000Z",
"spacegroup": 56
},
{
"id": "mp-731845",
"created_at": "2022-09-04T14:46:00.744128Z",
"structure_string": "Mg8 P8 O56\n1.0\n10.001301 0.000000 0.000000\n0.000000 10.552799 0.000000\n0.000000 0.000000 10.806088\nMg P O\n8 8 56\ndirect\n0.802882 0.271186 0.384400 Mg\n0.302882 0.228814 0.615600 Mg\n0.197118 0.771186 0.115600 Mg\n0.697118 0.728814 0.884400 Mg\n0.197118 0.728814 0.615600 Mg\n0.697118 0.771186 0.384400 Mg\n0.802882 0.228814 0.884400 Mg\n0.302882 0.271186 0.115600 Mg\n0.487058 0.144496 0.356320 P\n0.987058 0.355504 0.643680 P\n0.512942 0.644496 0.143680 P\n0.012942 0.855504 0.856320 P\n0.512942 0.855504 0.643680 P\n0.012942 0.644496 0.356320 P\n0.487058 0.355504 0.856320 P\n0.987058 0.144496 0.143680 P\n0.420612 0.201505 0.240984 O\n0.920612 0.298495 0.759016 O\n0.579388 0.701505 0.259016 O\n0.079388 0.798495 0.740984 O\n0.579388 0.798495 0.759016 O\n0.079388 0.701505 0.240984 O\n0.420612 0.298495 0.740984 O\n0.920612 0.201505 0.259016 O\n0.410910 0.183655 0.474074 O\n0.910910 0.316345 0.525926 O\n0.589090 0.683655 0.025926 O\n0.089090 0.816345 0.974074 O\n0.589090 0.816345 0.525926 O\n0.089090 0.683655 0.474074 O\n0.410910 0.316345 0.974074 O\n0.910910 0.183655 0.025926 O\n0.633095 0.185197 0.368703 O\n0.133095 0.314803 0.631297 O\n0.366905 0.685197 0.131297 O\n0.866905 0.814803 0.868703 O\n0.366905 0.814803 0.631297 O\n0.866905 0.685197 0.368703 O\n0.633095 0.314803 0.868703 O\n0.133095 0.185197 0.131297 O\n0.477673 0.998961 0.332331 O\n0.977673 0.501039 0.667669 O\n0.522327 0.498961 0.167669 O\n0.022327 0.001039 0.832331 O\n0.522327 0.001039 0.667669 O\n0.022327 0.498961 0.332331 O\n0.477673 0.501039 0.832331 O\n0.977673 0.998961 0.167669 O\n0.662249 0.380717 0.563158 O\n0.162249 0.119283 0.436842 O\n0.337751 0.880717 0.936842 O\n0.837751 0.619283 0.063158 O\n0.337751 0.619283 0.436842 O\n0.837751 0.880717 0.563158 O\n0.662249 0.119283 0.063158 O\n0.162249 0.380717 0.936842 O\n0.709722 0.454827 0.377342 O\n0.209722 0.045173 0.622658 O\n0.290278 0.954827 0.122658 O\n0.790278 0.545173 0.877342 O\n0.290278 0.545173 0.622658 O\n0.790278 0.954827 0.377342 O\n0.709722 0.045173 0.877342 O\n0.209722 0.454827 0.122658 O\n0.841490 0.974787 0.488950 O\n0.341490 0.525213 0.511050 O\n0.158510 0.474787 0.011050 O\n0.658510 0.025213 0.988950 O\n0.158510 0.025213 0.511050 O\n0.658510 0.474787 0.488950 O\n0.841490 0.525213 0.988950 O\n0.341490 0.974787 0.011050 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Mg",
"P",
"O"
],
"chemical_system": "Mg-O-P",
"density": 1.9483919281556,
"density_atomic": 0.06313058769778818,
"volume": 1140.4931052546272,
"volume_molar": 9.539180577295639,
"formula_full": "Mg8 P8 O56",
"formula_reduced": "MgPO7",
"formula_anonymous": "ABC7",
"energy": -419.46780631,
"energy_per_atom": -5.825941754305556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -419.46780631,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0004627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.492000Z",
"spacegroup": 61
},
{
"id": "mp-778393",
"created_at": "2022-09-04T14:46:00.749027Z",
"structure_string": "Ti3 Mn1 Co2 P6 O24\n1.0\n8.566751 -0.080653 -0.056928\n4.244608 7.441709 -0.056927\n4.244608 2.438835 7.030957\nTi Mn Co P O\n3 1 2 6 24\ndirect\n0.143673 0.143673 0.143673 Ti\n0.354068 0.354068 0.354068 Ti\n0.647143 0.647143 0.647143 Ti\n0.855390 0.855390 0.855390 Mn\n0.996250 0.996250 0.996250 Co\n0.499137 0.499137 0.499137 Co\n0.049538 0.752633 0.449913 P\n0.449913 0.049538 0.752633 P\n0.255432 0.541739 0.954553 P\n0.541739 0.954553 0.255432 P\n0.954553 0.255432 0.541739 P\n0.752633 0.449913 0.049538 P\n0.110759 0.335780 0.479291 O\n0.335780 0.479291 0.110759 O\n0.059503 0.911040 0.252149 O\n0.479291 0.110759 0.335780 O\n0.022507 0.815989 0.598004 O\n0.243182 0.587846 0.426937 O\n0.252149 0.059503 0.911040 O\n0.426937 0.243182 0.587846 O\n0.186804 0.380353 0.002300 O\n0.587846 0.426937 0.243182 O\n0.102616 0.734003 0.951910 O\n0.380353 0.002300 0.186804 O\n0.598004 0.022507 0.815989 O\n0.911040 0.252149 0.059503 O\n0.416618 0.550726 0.759242 O\n0.815989 0.598004 0.022507 O\n0.550726 0.759242 0.416618 O\n0.734003 0.951910 0.102616 O\n0.759242 0.416618 0.550726 O\n0.002300 0.186804 0.380353 O\n0.503160 0.881025 0.688789 O\n0.951910 0.102616 0.734003 O\n0.688789 0.503160 0.881025 O\n0.881025 0.688789 0.503160 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Mn",
"Co",
"P",
"O"
],
"chemical_system": "Co-Mn-O-P-Ti",
"density": 3.248211735624517,
"density_atomic": 0.07946017541299225,
"volume": 453.0571423092249,
"volume_molar": 7.578816342526399,
"formula_full": "Ti3 Mn1 Co2 P6 O24",
"formula_reduced": "Ti3MnCo2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -296.1023219,
"energy_per_atom": -8.225064497222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.6703219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0015132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.912000Z",
"spacegroup": 146
},
{
"id": "mp-1201149",
"created_at": "2022-09-04T14:46:00.598015Z",
"structure_string": "Fe2 Cu8 P4 O21\n1.0\n3.023548 8.085049 0.000000\n-3.023548 8.085049 0.000000\n0.000000 3.941323 8.795687\nFe Cu P O\n2 8 4 21\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.369978 0.369978 0.635713 Cu\n0.630022 0.630022 0.364287 Cu\n0.468020 0.468020 0.315058 Cu\n0.531980 0.531980 0.684942 Cu\n0.140383 0.626820 0.950573 Cu\n0.626820 0.140383 0.950573 Cu\n0.859617 0.373180 0.049427 Cu\n0.373180 0.859617 0.049427 Cu\n0.918353 0.918353 0.212100 P\n0.081647 0.081647 0.787900 P\n0.770261 0.770261 0.779189 P\n0.229739 0.229739 0.220811 P\n0.877882 0.877882 0.089045 O\n0.122118 0.122118 0.910955 O\n0.839715 0.839715 0.376947 O\n0.160285 0.160285 0.623053 O\n0.187059 0.762113 0.192358 O\n0.762113 0.187059 0.192358 O\n0.812941 0.237887 0.807642 O\n0.237887 0.812941 0.807642 O\n0.835518 0.835518 0.857521 O\n0.164482 0.164482 0.142479 O\n0.668431 0.668431 0.895504 O\n0.331569 0.331569 0.104496 O\n0.994601 0.576142 0.678037 O\n0.576142 0.994601 0.678037 O\n0.005399 0.423858 0.321963 O\n0.423858 0.005399 0.321963 O\n0.339050 0.339050 0.449127 O\n0.660950 0.660950 0.550873 O\n0.400007 0.400007 0.807532 O\n0.599993 0.599993 0.192468 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Fe",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Fe-O-P",
"density": 4.170130241512436,
"density_atomic": 0.08138957083224033,
"volume": 430.0305265418069,
"volume_molar": 7.399155319804792,
"formula_full": "Fe2 Cu8 P4 O21",
"formula_reduced": "Fe2Cu8P4O21",
"formula_anonymous": "A2B4C8D21",
"energy": -235.92994082,
"energy_per_atom": -6.740855452000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.99094082,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.2767631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.864000Z",
"spacegroup": 12
},
{
"id": "mp-1187098",
"created_at": "2022-09-04T14:46:00.600793Z",
"structure_string": "Sr2 Zn1 Pb1\n1.0\n0.000000 4.049238 4.049238\n4.049238 0.000000 4.049238\n4.049238 4.049238 0.000000\nSr Zn Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Zn",
"Pb"
],
"chemical_system": "Pb-Sr-Zn",
"density": 5.6005515515058795,
"density_atomic": 0.030123822796040835,
"volume": 132.7852718787643,
"volume_molar": 19.991289952719708,
"formula_full": "Sr2 Zn1 Pb1",
"formula_reduced": "Sr2ZnPb",
"formula_anonymous": "ABC2",
"energy": -10.05077015,
"energy_per_atom": -2.5126925375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.05077015,
"band_gap": 0.0542000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.02e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.285000Z",
"spacegroup": 225
},
{
"id": "mp-568237",
"created_at": "2022-09-04T14:46:01.071863Z",
"structure_string": "Ce8 Ni8 Sb24\n1.0\n6.258543 0.000000 0.000000\n0.000000 12.232144 0.000000\n0.000000 0.000000 12.533799\nCe Ni Sb\n8 8 24\ndirect\n0.281811 0.750000 0.304040 Ce\n0.750000 0.500000 0.300334 Ce\n0.781811 0.750000 0.695960 Ce\n0.750000 0.000000 0.300334 Ce\n0.718189 0.250000 0.695960 Ce\n0.250000 0.000000 0.699666 Ce\n0.218189 0.250000 0.304040 Ce\n0.250000 0.500000 0.699666 Ce\n0.954760 0.136304 0.899948 Ni\n0.045240 0.636304 0.100052 Ni\n0.954760 0.363696 0.899948 Ni\n0.545240 0.636304 0.899948 Ni\n0.545240 0.863696 0.899948 Ni\n0.454760 0.363696 0.100052 Ni\n0.045240 0.863696 0.100052 Ni\n0.454760 0.136304 0.100052 Ni\n0.717561 0.250000 0.227205 Sb\n0.750000 0.500000 0.771720 Sb\n0.483755 0.375936 0.496804 Sb\n0.597405 0.250000 0.941966 Sb\n0.750000 0.000000 0.771720 Sb\n0.282439 0.750000 0.772795 Sb\n0.250000 0.000000 0.970454 Sb\n0.250000 0.500000 0.970454 Sb\n0.483755 0.124064 0.496804 Sb\n0.902595 0.750000 0.941966 Sb\n0.250000 0.000000 0.228280 Sb\n0.016245 0.624064 0.496804 Sb\n0.782439 0.750000 0.227205 Sb\n0.750000 0.000000 0.029546 Sb\n0.402595 0.750000 0.058034 Sb\n0.516245 0.624064 0.503196 Sb\n0.983755 0.375936 0.503196 Sb\n0.750000 0.500000 0.029546 Sb\n0.250000 0.500000 0.228280 Sb\n0.217561 0.250000 0.772795 Sb\n0.516245 0.875936 0.503196 Sb\n0.016245 0.875936 0.496804 Sb\n0.097405 0.250000 0.058034 Sb\n0.983755 0.124064 0.503196 Sb\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ce",
"Ni",
"Sb"
],
"chemical_system": "Ce-Ni-Sb",
"density": 7.809594275588548,
"density_atomic": 0.04168707657184942,
"volume": 959.5299860151702,
"volume_molar": 14.446061598060465,
"formula_full": "Ce8 Ni8 Sb24",
"formula_reduced": "CeNiSb3",
"formula_anonymous": "ABC3",
"energy": -221.14991524,
"energy_per_atom": -5.528747881,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.54191524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2209797,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.063000Z",
"spacegroup": 57
},
{
"id": "mp-1204733",
"created_at": "2022-09-04T14:46:01.107320Z",
"structure_string": "Ge2 Bi2 H16 C4 S8 N2\n1.0\n7.162147 0.000000 0.000000\n0.000000 6.928357 0.000000\n0.000000 2.812796 10.586893\nGe Bi H C S N\n2 2 16 4 8 2\ndirect\n0.189541 0.783317 0.349571 Ge\n0.689541 0.216683 0.650429 Ge\n0.792967 0.754329 0.541297 Bi\n0.292967 0.245671 0.458703 Bi\n0.790499 0.715578 0.203593 H\n0.290499 0.284422 0.796407 H\n0.563998 0.665325 0.189258 H\n0.063998 0.334675 0.810742 H\n0.826095 0.394515 0.191236 H\n0.326095 0.605485 0.808764 H\n0.603567 0.399884 0.116891 H\n0.103567 0.600116 0.883109 H\n0.801738 0.504646 0.024602 H\n0.301738 0.495354 0.975398 H\n0.749046 0.980135 0.050297 H\n0.249046 0.019865 0.949703 H\n0.756595 0.814433 0.948857 H\n0.256595 0.185567 0.051143 H\n0.537643 0.885298 0.001047 H\n0.037643 0.114702 0.998953 H\n0.735360 0.481157 0.116829 C\n0.235360 0.518843 0.883171 C\n0.683548 0.850913 0.027320 C\n0.183548 0.149087 0.972680 C\n0.924989 0.952458 0.300792 S\n0.424989 0.047542 0.699208 S\n0.433803 0.988190 0.337975 S\n0.933803 0.011810 0.662025 S\n0.256073 0.572198 0.234384 S\n0.756073 0.427802 0.765616 S\n0.633687 0.395170 0.449250 S\n0.133687 0.604830 0.550750 S\n0.692990 0.678984 0.142071 N\n0.192990 0.321016 0.857929 N\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Ge",
"Bi",
"H",
"C",
"S",
"N"
],
"chemical_system": "Bi-C-Ge-H-N-S",
"density": 2.882539551225853,
"density_atomic": 0.06471976105150487,
"volume": 525.3418654148358,
"volume_molar": 9.304949001909167,
"formula_full": "Ge2 Bi2 H16 C4 S8 N2",
"formula_reduced": "GeBiH8C2S4N",
"formula_anonymous": "ABCD2E4F8",
"energy": -171.53423939,
"energy_per_atom": -5.045124687941176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.78823939,
"band_gap": 2.4319,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024401,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.668000Z",
"spacegroup": 4
},
{
"id": "mp-867530",
"created_at": "2022-09-04T14:46:01.135439Z",
"structure_string": "Li4 Mn2 Nb3 Cr3 O16\n1.0\n3.071116 5.262360 0.000000\n-3.071116 5.262360 0.000000\n0.000000 0.024905 10.049373\nLi Mn Nb Cr O\n4 2 3 3 16\ndirect\n0.333133 0.333133 0.903489 Li\n0.993081 0.993081 0.004416 Li\n0.990679 0.990679 0.491394 Li\n0.663603 0.663603 0.373408 Li\n0.343193 0.343193 0.481025 Mn\n0.671232 0.671232 0.016189 Mn\n0.171113 0.171113 0.216270 Nb\n0.339855 0.834925 0.715339 Nb\n0.834925 0.339855 0.715339 Nb\n0.168097 0.664098 0.215056 Cr\n0.664098 0.168097 0.215056 Cr\n0.833259 0.833259 0.714994 Cr\n0.158508 0.692889 0.608211 O\n0.482235 0.482235 0.328543 O\n0.331517 0.331517 0.104465 O\n0.999782 0.999782 0.313008 O\n0.000060 0.000060 0.817464 O\n0.692889 0.158508 0.608211 O\n0.028739 0.478563 0.331698 O\n0.478563 0.028739 0.331698 O\n0.844616 0.844616 0.108290 O\n0.158249 0.158249 0.604832 O\n0.509904 0.969166 0.826903 O\n0.969166 0.509904 0.826903 O\n0.666012 0.666012 0.604327 O\n0.310108 0.849564 0.103594 O\n0.513260 0.513260 0.824157 O\n0.849564 0.310108 0.103594 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-Nb-O",
"density": 4.234585522880281,
"density_atomic": 0.08620099799848191,
"volume": 324.8222253818118,
"volume_molar": 6.986161297234698,
"formula_full": "Li4 Mn2 Nb3 Cr3 O16",
"formula_reduced": "Li4Mn2Nb3Cr3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -235.52405565,
"energy_per_atom": -8.411573416071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.19905565,
"band_gap": 0.1072999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0034779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.932000Z",
"spacegroup": 8
},
{
"id": "mp-1025289",
"created_at": "2022-09-04T14:46:01.159671Z",
"structure_string": "Ce2 Fe2 Si2 C1\n1.0\n1.986916 5.315758 0.000000\n-1.986916 5.315758 0.000000\n0.000000 4.538093 5.339547\nCe Fe Si C\n2 2 2 1\ndirect\n0.563122 0.563122 0.172085 Ce\n0.436878 0.436878 0.827915 Ce\n0.197283 0.197283 0.688389 Fe\n0.802717 0.802717 0.311611 Fe\n0.163435 0.163435 0.392959 Si\n0.836565 0.836565 0.607041 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Ce",
"Fe",
"Si",
"C"
],
"chemical_system": "C-Ce-Fe-Si",
"density": 6.7736960561062896,
"density_atomic": 0.062061021875281765,
"volume": 112.79221302651518,
"volume_molar": 9.703579763965429,
"formula_full": "Ce2 Fe2 Si2 C1",
"formula_reduced": "Ce2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
"energy": -52.95573973,
"energy_per_atom": -7.565105675714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.09773973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7451079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.827000Z",
"spacegroup": 12
},
{
"id": "mp-1175902",
"created_at": "2022-09-04T14:46:01.171221Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n6.568386 0.000000 0.000000\n2.098280 6.312524 0.000000\n3.211350 1.048644 6.954898\nLi Mn Co O\n9 2 5 16\ndirect\n0.067330 0.438849 0.809015 Li\n0.687251 0.807939 0.935598 Li\n0.313855 0.189572 0.061235 Li\n0.946424 0.561376 0.180052 Li\n0.191532 0.311303 0.437485 Li\n0.802416 0.688486 0.574612 Li\n0.438876 0.057436 0.687107 Li\n0.555658 0.939807 0.314378 Li\n0.376282 0.627183 0.873438 Li\n0.997944 0.997786 0.000968 Mn\n0.876504 0.124294 0.374227 Mn\n0.741158 0.263977 0.751520 Co\n0.134475 0.869138 0.630189 Co\n0.499635 0.500491 0.501343 Co\n0.256311 0.747300 0.246800 Co\n0.608555 0.384377 0.120812 Co\n0.078354 0.144352 0.739260 O\n0.725321 0.516018 0.846567 O\n0.315526 0.905357 0.989203 O\n0.954305 0.259550 0.105742 O\n0.196349 0.029255 0.349800 O\n0.842704 0.385486 0.464259 O\n0.452369 0.779937 0.589509 O\n0.587322 0.644722 0.226953 O\n0.025801 0.746525 0.911327 O\n0.674506 0.100238 0.024677 O\n0.294118 0.465792 0.159696 O\n0.911474 0.867147 0.272692 O\n0.164512 0.604546 0.519063 O\n0.802107 0.978806 0.636837 O\n0.426326 0.343574 0.763622 O\n0.554701 0.219380 0.402011 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.163281729903349,
"density_atomic": 0.1109679349694975,
"volume": 288.37159138625094,
"volume_molar": 5.426919732853771,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.51184106,
"energy_per_atom": -6.515995033125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.99384106,
"band_gap": 0.4791999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0001434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.184000Z",
"spacegroup": 1
},
{
"id": "mp-765569",
"created_at": "2022-09-04T14:46:00.602023Z",
"structure_string": "Sb3 W20 O60\n1.0\n0.000000 7.713104 10.400789\n7.559253 0.000000 10.400789\n7.559253 7.713104 0.000000\nSb W O\n3 20 60\ndirect\n0.412473 0.587527 0.587527 Sb\n0.575680 0.424320 0.901371 Sb\n0.098629 0.901371 0.424320 Sb\n0.913150 0.408078 0.086850 W\n0.591922 0.086850 0.408078 W\n0.866098 0.133902 0.634340 W\n0.633993 0.366007 0.366007 W\n0.662008 0.663066 0.337992 W\n0.845046 0.843577 0.154954 W\n0.907879 0.411721 0.592569 W\n0.336934 0.337992 0.663066 W\n0.588279 0.092121 0.912170 W\n0.156423 0.154954 0.843577 W\n0.659880 0.660499 0.840109 W\n0.159891 0.160487 0.340120 W\n0.839513 0.840109 0.660499 W\n0.339501 0.340120 0.160487 W\n0.092884 0.593169 0.907116 W\n0.406831 0.907116 0.593169 W\n0.125365 0.874635 0.874635 W\n0.365660 0.634340 0.133902 W\n0.407431 0.912170 0.092121 W\n0.087830 0.592569 0.411721 W\n0.998095 0.001905 0.750017 O\n0.467636 0.216013 0.282397 O\n0.284328 0.031104 0.465632 O\n0.783987 0.532364 0.966046 O\n0.968896 0.715672 0.781064 O\n0.646501 0.218227 0.353499 O\n0.781773 0.353499 0.218227 O\n0.798192 0.551116 0.201808 O\n0.500273 0.499727 0.250048 O\n0.749952 0.250048 0.499727 O\n0.448884 0.201808 0.551116 O\n0.302160 0.051622 0.697840 O\n0.948378 0.697840 0.051622 O\n0.850388 0.282933 0.648067 O\n0.717067 0.149612 0.781387 O\n0.102500 0.030872 0.897500 O\n0.462168 0.415216 0.537832 O\n0.969128 0.897500 0.030872 O\n0.584784 0.537832 0.415216 O\n0.781055 0.535555 0.468472 O\n0.281389 0.034080 0.969020 O\n0.030980 0.284490 0.718611 O\n0.531528 0.785082 0.218945 O\n0.214918 0.468472 0.535555 O\n0.464445 0.218945 0.785082 O\n0.715510 0.969020 0.034080 O\n0.965920 0.718611 0.284490 O\n0.974389 0.525611 0.525611 O\n0.724339 0.777107 0.275661 O\n0.222893 0.275661 0.777107 O\n0.474389 0.025611 0.025611 O\n0.507033 0.756397 0.492967 O\n0.243603 0.492967 0.756397 O\n0.011255 0.261980 0.988745 O\n0.254729 0.007607 0.245753 O\n0.754247 0.508089 0.745271 O\n0.491911 0.245753 0.007607 O\n0.992393 0.745271 0.508089 O\n0.738020 0.988745 0.261980 O\n0.777600 0.722400 0.722400 O\n0.025383 0.476089 0.974617 O\n0.277600 0.222400 0.222400 O\n0.523911 0.974617 0.476089 O\n0.534368 0.781064 0.715672 O\n0.717603 0.966046 0.532364 O\n0.033954 0.282397 0.216013 O\n0.218936 0.465632 0.031104 O\n0.917211 0.961099 0.585410 O\n0.038901 0.082789 0.463720 O\n0.536280 0.585410 0.961099 O\n0.414590 0.463720 0.082789 O\n0.282054 0.850576 0.717946 O\n0.149424 0.717946 0.850576 O\n0.701853 0.948497 0.798317 O\n0.551333 0.798317 0.948497 O\n0.201683 0.448667 0.298147 O\n0.051503 0.298147 0.448667 O\n0.249983 0.750017 0.001905 O\n0.351933 0.781387 0.149612 O\n0.218613 0.648067 0.282933 O\n",
"nsites": 83,
"nelements": 3,
"elements": [
"Sb",
"W",
"O"
],
"chemical_system": "O-Sb-W",
"density": 6.848449462815908,
"density_atomic": 0.06843428633109441,
"volume": 1212.8423404378716,
"volume_molar": 8.7998883057888,
"formula_full": "Sb3 W20 O60",
"formula_reduced": "Sb3(WO3)20",
"formula_anonymous": "A3B20C60",
"energy": -742.164292,
"energy_per_atom": -8.941738457831326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -612.184292,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9773135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.415000Z",
"spacegroup": 42
},
{
"id": "mp-862776",
"created_at": "2022-09-04T14:46:00.639802Z",
"structure_string": "Tm1 Pa1 Os2\n1.0\n0.000000 3.418743 3.418743\n3.418743 0.000000 3.418743\n3.418743 3.418743 0.000000\nTm Pa Os\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Pa\n0.750000 0.750000 0.750000 Os\n0.250000 0.250000 0.250000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Pa",
"Os"
],
"chemical_system": "Os-Pa-Tm",
"density": 16.2163737028665,
"density_atomic": 0.05005305989120575,
"volume": 79.91519416983324,
"volume_molar": 12.031513703836676,
"formula_full": "Tm1 Pa1 Os2",
"formula_reduced": "TmPaOs2",
"formula_anonymous": "ABC2",
"energy": -37.52271045,
"energy_per_atom": -9.3806776125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.52271045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.670000Z",
"spacegroup": 225
}
]
}