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&page=11570",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=11568",
"results": [
{
"id": "mp-1074489",
"created_at": "2022-09-04T14:44:51.913614Z",
"structure_string": "Mg8 Si6\n1.0\n6.257048 0.000000 0.000000\n-0.160784 7.223481 0.000000\n-2.569722 -2.843829 6.144016\nMg Si\n8 6\ndirect\n0.493408 0.382186 0.610332 Mg\n0.443093 0.835027 0.890994 Mg\n0.801973 0.593333 0.111410 Mg\n0.169044 0.450961 0.849970 Mg\n0.156198 0.962670 0.523670 Mg\n0.742294 0.259885 0.316549 Mg\n0.833892 0.746901 0.679741 Mg\n0.066392 0.195939 0.067136 Mg\n0.564846 0.191995 0.874139 Si\n0.785683 0.111784 0.634419 Si\n0.129308 0.857655 0.116037 Si\n0.408744 0.519841 0.301800 Si\n0.528176 0.834990 0.291011 Si\n0.127052 0.556752 0.482831 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.170356760462724,
"density_atomic": 0.05041498894241753,
"volume": 277.69519132475415,
"volume_molar": 11.945139503805718,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -44.63913726,
"energy_per_atom": -3.1885098042857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.06513726,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.538000Z",
"spacegroup": 1
},
{
"id": "mp-22230",
"created_at": "2022-09-04T14:44:52.139022Z",
"structure_string": "Ba2 Pb2 O6\n1.0\n-3.066931 3.108274 4.339039\n3.066931 -3.108274 4.339039\n3.066931 3.108274 -4.339039\nBa Pb O\n2 2 6\ndirect\n0.756689 0.750000 0.006689 Ba\n0.243311 0.250000 0.993311 Ba\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n0.209855 0.709855 0.000000 O\n0.320667 0.750000 0.570667 O\n0.679333 0.250000 0.429333 O\n0.209855 0.209855 0.500000 O\n0.790145 0.290145 0.000000 O\n0.790145 0.790145 0.500000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb",
"density": 7.878976238337828,
"density_atomic": 0.06043981885540448,
"volume": 165.45383803885784,
"volume_molar": 9.963863019522442,
"formula_full": "Ba2 Pb2 O6",
"formula_reduced": "BaPbO3",
"formula_anonymous": "ABC3",
"energy": -62.03951158000001,
"energy_per_atom": -6.203951158000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.91751158,
"band_gap": 0.1992999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.161000Z",
"spacegroup": 74
},
{
"id": "mp-608",
"created_at": "2022-09-04T14:44:52.240213Z",
"structure_string": "Ti1 Co3\n1.0\n3.607171 0.000000 0.000000\n0.000000 3.607171 0.000000\n0.000000 0.000000 3.607171\nTi Co\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"Co"
],
"chemical_system": "Co-Ti",
"density": 7.948540456729966,
"density_atomic": 0.08522358495550096,
"volume": 46.93536421975887,
"volume_molar": 7.066284248831388,
"formula_full": "Ti1 Co3",
"formula_reduced": "TiCo3",
"formula_anonymous": "AB3",
"energy": -30.26725722,
"energy_per_atom": -7.566814305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.26725722,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6850639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.101000Z",
"spacegroup": 221
},
{
"id": "mp-763259",
"created_at": "2022-09-04T14:44:52.378107Z",
"structure_string": "Mn6 P4 O16\n1.0\n5.255612 0.000128 -0.054496\n0.000209 8.774352 -0.000259\n0.477252 -0.000221 7.887365\nMn P O\n6 4 16\ndirect\n0.499649 0.500289 0.500394 Mn\n0.409877 0.143269 0.616550 Mn\n0.590216 0.856700 0.383332 Mn\n0.999735 0.000071 0.000144 Mn\n0.090264 0.643271 0.883421 Mn\n0.909782 0.356691 0.116569 Mn\n0.033150 0.692742 0.297607 P\n0.466848 0.192752 0.202412 P\n0.533199 0.807271 0.797574 P\n0.966870 0.307210 0.702348 P\n0.039073 0.580130 0.144715 O\n0.461017 0.080168 0.355217 O\n0.539064 0.919770 0.644713 O\n0.961013 0.419838 0.855238 O\n0.047498 0.144910 0.761586 O\n0.452593 0.644896 0.738402 O\n0.547461 0.355075 0.261604 O\n0.952557 0.855045 0.238353 O\n0.200252 0.193433 0.127359 O\n0.299766 0.693471 0.372574 O\n0.700266 0.306535 0.627387 O\n0.799805 0.806522 0.872584 O\n0.175666 0.355413 0.567061 O\n0.324379 0.855445 0.932913 O\n0.675621 0.144529 0.067041 O\n0.824381 0.644555 0.432904 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.237182682498512,
"density_atomic": 0.07143822615294558,
"volume": 363.950806173929,
"volume_molar": 8.429857632672604,
"formula_full": "Mn6 P4 O16",
"formula_reduced": "Mn3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -222.01314816,
"energy_per_atom": -8.538967236923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.01314816,
"band_gap": 2.8772,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.664000Z",
"spacegroup": 14
},
{
"id": "mp-634855",
"created_at": "2022-09-04T14:45:20.109751Z",
"structure_string": "In1 Ag1 S2\n1.0\n1.856093 3.391116 0.000000\n-1.856093 3.391116 0.000000\n0.000000 0.926917 6.666435\nIn Ag S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 Ag\n0.645462 0.645462 0.227353 S\n0.354538 0.354538 0.772647 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"In",
"Ag",
"S"
],
"chemical_system": "Ag-In-S",
"density": 5.6752729242381195,
"density_atomic": 0.04766438215552638,
"volume": 83.92010593881632,
"volume_molar": 12.634467263941596,
"formula_full": "In1 Ag1 S2",
"formula_reduced": "InAgS2",
"formula_anonymous": "ABC2",
"energy": -16.05726762,
"energy_per_atom": -4.014316905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.05126762,
"band_gap": 0.1136999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.140000Z",
"spacegroup": 12
},
{
"id": "mp-1228296",
"created_at": "2022-09-04T14:44:51.626325Z",
"structure_string": "Cs10 Re12 S16 Cl14\n1.0\n18.610845 -5.034935 0.000000\n18.610845 5.034935 0.000000\n17.248705 0.000000 8.613727\nCs Re S Cl\n10 12 16 14\ndirect\n0.561193 0.939330 0.250425 Cs\n0.250425 0.561193 0.939330 Cs\n0.939330 0.250425 0.561193 Cs\n0.750425 0.439330 0.061193 Cs\n0.061193 0.750425 0.439330 Cs\n0.439330 0.061193 0.750425 Cs\n0.836644 0.836644 0.836644 Cs\n0.336644 0.336644 0.336644 Cs\n0.161879 0.161879 0.161879 Cs\n0.661879 0.661879 0.661879 Cs\n0.460638 0.639790 0.341295 Re\n0.341295 0.460638 0.639790 Re\n0.639790 0.341295 0.460638 Re\n0.841295 0.139790 0.960638 Re\n0.960638 0.841295 0.139790 Re\n0.139790 0.960638 0.841295 Re\n0.539023 0.360400 0.658962 Re\n0.658962 0.539023 0.360400 Re\n0.360400 0.658962 0.539023 Re\n0.158962 0.860400 0.039023 Re\n0.039023 0.158962 0.860400 Re\n0.860400 0.039023 0.158962 Re\n0.188216 0.740188 0.518081 S\n0.518081 0.188216 0.740188 S\n0.740188 0.518081 0.188216 S\n0.018081 0.240188 0.688216 S\n0.688216 0.018081 0.240188 S\n0.240188 0.688216 0.018081 S\n0.812016 0.259761 0.481962 S\n0.481962 0.812016 0.259761 S\n0.259761 0.481962 0.812016 S\n0.981962 0.759761 0.312016 S\n0.312016 0.981962 0.759761 S\n0.759761 0.312016 0.981962 S\n0.446132 0.446132 0.446132 S\n0.946132 0.946132 0.946132 S\n0.553882 0.553882 0.553882 S\n0.053882 0.053882 0.053882 S\n0.401962 0.825626 0.136892 Cl\n0.136892 0.401962 0.825626 Cl\n0.825626 0.136892 0.401962 Cl\n0.636892 0.325626 0.901962 Cl\n0.901962 0.636892 0.325626 Cl\n0.325626 0.901962 0.636892 Cl\n0.594394 0.174764 0.866684 Cl\n0.866684 0.594394 0.174764 Cl\n0.174764 0.866684 0.594394 Cl\n0.366684 0.674764 0.094394 Cl\n0.094394 0.366684 0.674764 Cl\n0.674764 0.094394 0.366684 Cl\n0.770042 0.770042 0.770042 Cl\n0.270042 0.270042 0.270042 Cl\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Cs",
"Re",
"S",
"Cl"
],
"chemical_system": "Cl-Cs-Re-S",
"density": 4.70393910765178,
"density_atomic": 0.03221234073261484,
"volume": 1614.2881522220532,
"volume_molar": 18.695135538233675,
"formula_full": "Cs10 Re12 S16 Cl14",
"formula_reduced": "Cs5Re6S8Cl7",
"formula_anonymous": "A5B6C7D8",
"energy": -327.34197334,
"energy_per_atom": -6.295037948846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.69797334,
"band_gap": 2.6061,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0543843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.482000Z",
"spacegroup": 161
},
{
"id": "mp-561700",
"created_at": "2022-09-04T14:44:51.683498Z",
"structure_string": "La4 P20 O56\n1.0\n9.275744 0.000000 0.000000\n0.000000 8.925810 0.000000\n0.000000 0.128446 13.254078\nLa P O\n4 20 56\ndirect\n0.687922 0.776257 0.001498 La\n0.187922 0.223743 0.498502 La\n0.312078 0.223743 0.998502 La\n0.812078 0.776257 0.501498 La\n0.050605 0.725184 0.837714 P\n0.002646 0.492795 0.677375 P\n0.493041 0.990826 0.205935 P\n0.453407 0.746186 0.663604 P\n0.502646 0.507205 0.822625 P\n0.546593 0.253814 0.336396 P\n0.993041 0.009174 0.294065 P\n0.949395 0.274816 0.162286 P\n0.497354 0.492795 0.177375 P\n0.046593 0.746186 0.163604 P\n0.251787 0.813291 0.999713 P\n0.953407 0.253814 0.836396 P\n0.449395 0.725184 0.337714 P\n0.748213 0.186709 0.000287 P\n0.751787 0.186709 0.500287 P\n0.248213 0.813291 0.499713 P\n0.006959 0.990826 0.705935 P\n0.997354 0.507205 0.322625 P\n0.550605 0.274816 0.662286 P\n0.506959 0.009174 0.794065 P\n0.620016 0.578135 0.882031 O\n0.887721 0.913223 0.652637 O\n0.117423 0.081981 0.651799 O\n0.318204 0.705703 0.412637 O\n0.590143 0.214078 0.001123 O\n0.921057 0.364304 0.745738 O\n0.811820 0.033349 0.006883 O\n0.589823 0.720069 0.608998 O\n0.688180 0.033349 0.506883 O\n0.068089 0.908937 0.206566 O\n0.818204 0.294297 0.087363 O\n0.081890 0.588886 0.765999 O\n0.421057 0.635696 0.754262 O\n0.918110 0.411114 0.234001 O\n0.617423 0.918019 0.848201 O\n0.595835 0.130068 0.725141 O\n0.578943 0.364304 0.245738 O\n0.093695 0.270945 0.115606 O\n0.181796 0.705703 0.912637 O\n0.113091 0.417508 0.371917 O\n0.409857 0.785922 0.998877 O\n0.931911 0.091063 0.793434 O\n0.904165 0.130068 0.225141 O\n0.910177 0.720069 0.108998 O\n0.593695 0.729055 0.384394 O\n0.688759 0.275234 0.400428 O\n0.387721 0.086777 0.847363 O\n0.311820 0.966651 0.493117 O\n0.909857 0.214078 0.501123 O\n0.906305 0.729055 0.884394 O\n0.431911 0.908937 0.706566 O\n0.613091 0.582492 0.128083 O\n0.811241 0.275234 0.900428 O\n0.188759 0.724766 0.099572 O\n0.090143 0.785922 0.498877 O\n0.095835 0.869932 0.774859 O\n0.379984 0.421865 0.117969 O\n0.410177 0.279931 0.391002 O\n0.886909 0.582492 0.628083 O\n0.078943 0.635696 0.254262 O\n0.681796 0.294297 0.587363 O\n0.188180 0.966651 0.993117 O\n0.386909 0.417508 0.871917 O\n0.612279 0.913223 0.152637 O\n0.382577 0.081981 0.151799 O\n0.112279 0.086777 0.347363 O\n0.418110 0.588886 0.265999 O\n0.581890 0.411114 0.734001 O\n0.404165 0.869932 0.274859 O\n0.882577 0.918019 0.348201 O\n0.089823 0.279931 0.891002 O\n0.120016 0.421865 0.617969 O\n0.311241 0.724766 0.599572 O\n0.568089 0.091063 0.293434 O\n0.406305 0.270945 0.615606 O\n0.879984 0.578135 0.382031 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"La",
"P",
"O"
],
"chemical_system": "La-O-P",
"density": 3.133982754611011,
"density_atomic": 0.07290277719421084,
"volume": 1097.3518853319176,
"volume_molar": 8.260509395900234,
"formula_full": "La4 P20 O56",
"formula_reduced": "LaP5O14",
"formula_anonymous": "AB5C14",
"energy": -632.29464179,
"energy_per_atom": -7.9036830223750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -593.82264179,
"band_gap": 5.017200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003057,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.869000Z",
"spacegroup": 14
},
{
"id": "mp-758279",
"created_at": "2022-09-04T14:44:51.699271Z",
"structure_string": "Li6 Cr3 P6 W1 O24\n1.0\n8.601208 0.000000 0.000000\n4.068931 7.609426 0.000000\n4.070282 2.436146 7.217266\nLi Cr P W O\n6 3 6 1 24\ndirect\n0.028419 0.006283 0.000788 Li\n0.750611 0.144776 0.349211 Li\n0.466339 0.502627 0.494901 Li\n0.275445 0.837810 0.647752 Li\n0.647508 0.276731 0.832373 Li\n0.836316 0.649844 0.275659 Li\n0.140868 0.145755 0.138827 Cr\n0.358568 0.358815 0.353347 Cr\n0.645299 0.647777 0.647157 Cr\n0.053533 0.752002 0.441720 P\n0.442691 0.055047 0.751096 P\n0.751489 0.445744 0.049397 P\n0.258760 0.534836 0.956875 P\n0.536331 0.960190 0.259206 P\n0.954789 0.257960 0.530823 P\n0.856649 0.854603 0.854035 W\n0.126352 0.297175 0.489957 O\n0.311099 0.504718 0.115716 O\n0.050474 0.922326 0.261526 O\n0.527513 0.117096 0.304052 O\n0.240118 0.593397 0.417939 O\n0.033416 0.806362 0.598043 O\n0.255543 0.072831 0.909061 O\n0.439783 0.235919 0.580974 O\n0.595165 0.420814 0.241397 O\n0.199200 0.380155 0.986935 O\n0.109246 0.732515 0.921848 O\n0.370224 0.003331 0.209508 O\n0.599030 0.030144 0.809213 O\n0.907101 0.253417 0.070333 O\n0.810347 0.598556 0.027558 O\n0.424802 0.550083 0.766567 O\n0.546542 0.772463 0.426708 O\n0.730212 0.917623 0.108284 O\n0.966672 0.202808 0.379021 O\n0.769886 0.428058 0.548907 O\n0.479448 0.887796 0.699529 O\n0.921318 0.109133 0.727584 O\n0.697614 0.482106 0.885485 O\n0.885281 0.699371 0.481683 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"W",
"O"
],
"chemical_system": "Cr-Li-O-P-W",
"density": 3.3441339325647754,
"density_atomic": 0.08467904104913113,
"volume": 472.37190577998916,
"volume_molar": 7.111725269191381,
"formula_full": "Li6 Cr3 P6 W1 O24",
"formula_reduced": "Li6Cr3P6WO24",
"formula_anonymous": "AB3C6D6E24",
"energy": -307.62936077,
"energy_per_atom": -7.69073401925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.70636077,
"band_gap": 1.5734,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9995073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.601000Z",
"spacegroup": 1
},
{
"id": "mp-755301",
"created_at": "2022-09-04T14:44:51.728382Z",
"structure_string": "Ni6 O1 F11\n1.0\n3.095750 0.000000 0.000000\n0.000000 4.735156 0.000000\n0.000000 0.098771 13.914273\nNi O F\n6 1 11\ndirect\n0.000000 0.988046 0.004562 Ni\n0.500000 0.512810 0.163904 Ni\n0.000000 0.004438 0.332517 Ni\n0.500000 0.500757 0.499993 Ni\n0.000000 0.999165 0.666874 Ni\n0.500000 0.495904 0.833815 Ni\n0.500000 0.812455 0.069272 O\n0.000000 0.316994 0.097219 F\n0.000000 0.683032 0.238008 F\n0.500000 0.187697 0.260700 F\n0.500000 0.820279 0.402985 F\n0.000000 0.317938 0.429733 F\n0.000000 0.682590 0.570051 F\n0.500000 0.181749 0.596338 F\n0.500000 0.816365 0.736939 F\n0.000000 0.317374 0.762757 F\n0.000000 0.682421 0.902703 F\n0.500000 0.179986 0.931634 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ni",
"O",
"F"
],
"chemical_system": "F-Ni-O",
"density": 4.698630154073593,
"density_atomic": 0.08824941030450195,
"volume": 203.96736859647604,
"volume_molar": 6.824001134082124,
"formula_full": "Ni6 O1 F11",
"formula_reduced": "Ni6OF11",
"formula_anonymous": "AB6C11",
"energy": -99.44757071,
"energy_per_atom": -5.524865039444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.43257071,
"band_gap": 0.5564000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0009578,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.135000Z",
"spacegroup": 6
},
{
"id": "mp-1204294",
"created_at": "2022-09-04T14:44:51.737648Z",
"structure_string": "Zr4 Mo8 O44\n1.0\n-5.971889 5.971889 6.287559\n5.971889 -5.971889 6.287559\n5.971889 5.971889 -6.287559\nZr Mo O\n4 8 44\ndirect\n0.258857 0.258857 0.000000 Zr\n0.758857 0.758857 0.000000 Zr\n0.008857 0.508857 0.500000 Zr\n0.508857 0.008857 0.500000 Zr\n0.053014 0.842796 0.861217 Mo\n0.481579 0.342796 0.789782 Mo\n0.941797 0.303014 0.710218 Mo\n0.441797 0.731579 0.638783 Mo\n0.981579 0.191797 0.138783 Mo\n0.553014 0.691797 0.210218 Mo\n0.592796 0.231579 0.289782 Mo\n0.092796 0.803014 0.361217 Mo\n0.207605 0.863693 0.013179 O\n0.350515 0.363693 0.656088 O\n0.944427 0.457605 0.843912 O\n0.444427 0.600515 0.486821 O\n0.850515 0.194427 0.986821 O\n0.707605 0.694427 0.343912 O\n0.613693 0.100515 0.156088 O\n0.113693 0.957605 0.513179 O\n0.917479 0.921418 0.716760 O\n0.704658 0.421418 0.003939 O\n0.950718 0.167479 0.496061 O\n0.450718 0.954658 0.783240 O\n0.204658 0.200718 0.283240 O\n0.417479 0.700718 0.996061 O\n0.671418 0.454658 0.503939 O\n0.171418 0.667479 0.216760 O\n0.432072 0.250152 0.171250 O\n0.578901 0.750152 0.818079 O\n0.010822 0.682072 0.681921 O\n0.510822 0.828901 0.328750 O\n0.078901 0.260822 0.828750 O\n0.932072 0.760822 0.181921 O\n0.000152 0.328901 0.318079 O\n0.500152 0.182072 0.671250 O\n0.383892 0.272768 0.882524 O\n0.890245 0.772768 0.888876 O\n0.251369 0.633892 0.611124 O\n0.751369 0.140245 0.617476 O\n0.390245 0.501369 0.117476 O\n0.883892 0.001369 0.111124 O\n0.022768 0.640245 0.388876 O\n0.522768 0.133892 0.382524 O\n0.165687 0.011740 0.832365 O\n0.679375 0.511740 0.846054 O\n0.083322 0.415687 0.653946 O\n0.583322 0.929375 0.667635 O\n0.179375 0.333322 0.167635 O\n0.665687 0.833322 0.153946 O\n0.761740 0.429375 0.346054 O\n0.261740 0.915687 0.332365 O\n0.080501 0.080501 0.000000 O\n0.580501 0.580501 0.000000 O\n0.830501 0.330501 0.500000 O\n0.330501 0.830501 0.500000 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Zr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Zr",
"density": 3.399761125475771,
"density_atomic": 0.062434193870610055,
"volume": 896.9443910184151,
"volume_molar": 9.645581029652456,
"formula_full": "Zr4 Mo8 O44",
"formula_reduced": "ZrMo2O11",
"formula_anonymous": "AB2C11",
"energy": -424.69564416,
"energy_per_atom": -7.583850788571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.85164416,
"band_gap": 0.0812000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0007931,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.813000Z",
"spacegroup": 110
},
{
"id": "mp-1202714",
"created_at": "2022-09-04T14:44:51.668130Z",
"structure_string": "Si4 P4 H4 O20\n1.0\n7.001098 0.000000 0.000000\n0.000000 6.920273 0.000000\n0.000000 3.476884 6.023295\nSi P H O\n4 4 4 20\ndirect\n0.249947 0.250644 0.500063 Si\n0.250053 0.250644 0.000063 Si\n0.750053 0.749356 0.499937 Si\n0.749947 0.749356 0.999937 Si\n0.882564 0.250513 0.250330 P\n0.617436 0.250513 0.750330 P\n0.117436 0.749487 0.749670 P\n0.382564 0.749487 0.249670 P\n0.025667 0.215762 0.767575 H\n0.474333 0.215762 0.267575 H\n0.974333 0.784238 0.232425 H\n0.525667 0.784238 0.732425 H\n0.010850 0.250535 0.430499 O\n0.489150 0.250535 0.930499 O\n0.989150 0.749465 0.569501 O\n0.510850 0.749465 0.069501 O\n0.164101 0.246698 0.751869 O\n0.335899 0.246698 0.251869 O\n0.835899 0.753302 0.248131 O\n0.664101 0.753302 0.748131 O\n0.748175 0.452952 0.147917 O\n0.751825 0.452952 0.647917 O\n0.251825 0.547048 0.852083 O\n0.248175 0.547048 0.352083 O\n0.745042 0.050415 0.350678 O\n0.754958 0.050415 0.850678 O\n0.254958 0.949585 0.649322 O\n0.245042 0.949585 0.149322 O\n0.010454 0.246440 0.071860 O\n0.489546 0.246440 0.571860 O\n0.989546 0.753560 0.928140 O\n0.510454 0.753560 0.428140 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Si",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Si",
"density": 3.1879589597785873,
"density_atomic": 0.10965450029565367,
"volume": 291.82568808138893,
"volume_molar": 5.491923034406183,
"formula_full": "Si4 P4 H4 O20",
"formula_reduced": "SiPHO5",
"formula_anonymous": "ABCD5",
"energy": -237.73923386,
"energy_per_atom": -7.429351058125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.99923386,
"band_gap": 5.373000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.083000Z",
"spacegroup": 14
},
{
"id": "mp-1208600",
"created_at": "2022-09-04T14:44:51.683845Z",
"structure_string": "Sr2 Tl6 O10\n1.0\n1.762310 -5.798092 0.000000\n1.762310 5.798092 0.000000\n0.000000 0.000000 14.057922\nSr Tl O\n2 6 10\ndirect\n0.469415 0.530585 0.250000 Sr\n0.530585 0.469415 0.750000 Sr\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Tl\n0.725538 0.274462 0.110716 Tl\n0.274462 0.725538 0.889284 Tl\n0.274462 0.725538 0.610716 Tl\n0.725538 0.274462 0.389284 Tl\n0.917331 0.082669 0.641824 O\n0.082669 0.917331 0.358176 O\n0.082669 0.917331 0.141824 O\n0.917331 0.082669 0.858176 O\n0.817076 0.182924 0.250000 O\n0.182924 0.817076 0.750000 O\n0.644780 0.355220 0.543537 O\n0.355220 0.644780 0.456463 O\n0.355220 0.644780 0.043537 O\n0.644780 0.355220 0.956463 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sr",
"Tl",
"O"
],
"chemical_system": "O-Sr-Tl",
"density": 9.025722023880974,
"density_atomic": 0.0626547458101826,
"volume": 287.28869245647235,
"volume_molar": 9.611627470717927,
"formula_full": "Sr2 Tl6 O10",
"formula_reduced": "SrTl3O5",
"formula_anonymous": "AB3C5",
"energy": -94.16110574,
"energy_per_atom": -5.2311725411111105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.29110574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.600000Z",
"spacegroup": 63
}
]
}