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=40",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=38",
"results": [
{
"id": "mp-1221510",
"created_at": "2022-09-04T14:46:28.573279Z",
"structure_string": "Mn1 Zn4 Se5\n1.0\n16.700715 -2.043617 0.000000\n16.700715 2.043617 0.000000\n16.450643 0.000000 3.530803\nMn Zn Se\n1 4 5\ndirect\n0.649848 0.649848 0.649848 Mn\n0.050238 0.050238 0.050238 Zn\n0.449999 0.449999 0.449999 Zn\n0.850001 0.850001 0.850001 Zn\n0.249744 0.249744 0.249744 Zn\n0.000820 0.000820 0.000820 Se\n0.400050 0.400050 0.400050 Se\n0.800024 0.800024 0.800024 Se\n0.199913 0.199913 0.199913 Se\n0.599363 0.599363 0.599363 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"Se"
],
"chemical_system": "Mn-Se-Zn",
"density": 4.901274869178197,
"density_atomic": 0.0414917684772177,
"volume": 241.0116600715826,
"volume_molar": 14.514061417523424,
"formula_full": "Mn1 Zn4 Se5",
"formula_reduced": "MnZn4Se5",
"formula_anonymous": "AB4C5",
"energy": -40.36004587,
"energy_per_atom": -4.036004587,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.00004587,
"band_gap": 0.2452999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0009143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.795000Z",
"spacegroup": 160
},
{
"id": "mp-1176826",
"created_at": "2022-09-04T14:46:28.573963Z",
"structure_string": "Li16 V6 P16 O58\n1.0\n9.878463 0.000000 0.000000\n4.930058 8.578365 0.000000\n0.082812 0.038544 13.822053\nLi V P O\n16 6 16 58\ndirect\n0.223433 0.090596 0.938790 Li\n0.096360 0.232352 0.433682 Li\n0.669799 0.096047 0.434302 Li\n0.331045 0.330673 0.617541 Li\n0.330047 0.332135 0.119679 Li\n0.683813 0.224281 0.940379 Li\n0.091326 0.682325 0.938986 Li\n0.765199 0.337667 0.559293 Li\n0.233695 0.670311 0.435063 Li\n0.907013 0.318062 0.064037 Li\n0.313360 0.777547 0.061566 Li\n0.668365 0.669344 0.882667 Li\n0.337582 0.898110 0.560902 Li\n0.899919 0.765793 0.561202 Li\n0.776585 0.908059 0.063653 Li\n0.002251 0.998474 0.495814 Li\n0.567280 0.434478 0.749943 V\n0.436734 0.565935 0.250385 V\n0.000248 0.433860 0.251126 V\n0.999644 0.566884 0.750056 V\n0.433566 0.999179 0.750583 V\n0.567365 0.999573 0.250857 V\n0.230459 0.090271 0.156942 P\n0.089058 0.227005 0.655345 P\n0.683405 0.091386 0.656370 P\n0.333627 0.334648 0.875238 P\n0.335936 0.335286 0.376058 P\n0.679244 0.231685 0.157277 P\n0.770967 0.314229 0.343038 P\n0.092657 0.678942 0.157440 P\n0.908309 0.321757 0.843485 P\n0.229317 0.683498 0.656502 P\n0.320681 0.766676 0.843603 P\n0.664781 0.667002 0.624382 P\n0.667484 0.663782 0.124385 P\n0.313726 0.912473 0.343150 P\n0.913885 0.771671 0.343721 P\n0.768450 0.910629 0.844341 P\n0.216691 0.999291 0.432199 O\n0.249210 0.077335 0.655984 O\n0.000840 0.240745 0.932321 O\n0.079233 0.248870 0.155631 O\n0.369619 0.117233 0.174055 O\n0.330705 0.188008 0.837346 O\n0.519071 0.111007 0.665084 O\n0.751462 0.005377 0.933024 O\n0.668174 0.082665 0.154313 O\n0.191898 0.325577 0.340349 O\n0.109961 0.370615 0.665657 O\n0.489812 0.192202 0.340532 O\n0.343367 0.333614 0.983749 O\n0.333829 0.348617 0.485178 O\n0.484807 0.334388 0.830913 O\n0.118423 0.513089 0.171824 O\n0.189069 0.485339 0.836759 O\n0.670955 0.253254 0.657299 O\n0.788062 0.210448 0.249016 O\n0.770235 0.224474 0.432993 O\n0.753459 0.252553 0.067306 O\n0.513529 0.373773 0.175420 O\n0.328032 0.489309 0.332642 O\n0.747692 0.330367 0.843066 O\n0.376767 0.520547 0.669020 O\n0.082817 0.667506 0.654578 O\n0.998069 0.217755 0.750070 O\n0.996088 0.229800 0.567169 O\n0.003078 0.775921 0.432964 O\n0.916770 0.330774 0.343714 O\n0.619358 0.470542 0.331032 O\n0.253824 0.668848 0.156702 O\n0.668984 0.513373 0.670434 O\n0.486503 0.625182 0.825396 O\n0.246443 0.745336 0.933040 O\n0.234910 0.770990 0.567414 O\n0.213925 0.784628 0.750835 O\n0.331305 0.748558 0.341308 O\n0.812543 0.512859 0.161006 O\n0.882309 0.487820 0.829220 O\n0.516053 0.664297 0.169613 O\n0.653043 0.662667 0.015773 O\n0.665031 0.653437 0.516898 O\n0.512558 0.809755 0.663984 O\n0.905404 0.623434 0.332963 O\n0.810067 0.673032 0.663003 O\n0.330337 0.916443 0.845917 O\n0.210920 0.999802 0.248788 O\n0.249115 0.995338 0.067554 O\n0.468914 0.908087 0.334468 O\n0.668819 0.811694 0.159437 O\n0.629125 0.883255 0.828704 O\n0.920850 0.752841 0.844133 O\n0.999369 0.758844 0.068048 O\n0.004138 0.786298 0.249455 O\n0.752880 0.920181 0.341941 O\n0.776391 0.000194 0.568196 O\n0.781850 0.002862 0.750942 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.608912802105118,
"density_atomic": 0.08196053423289593,
"volume": 1171.2954399151433,
"volume_molar": 7.347610427828246,
"formula_full": "Li16 V6 P16 O58",
"formula_reduced": "Li8V3P8O29",
"formula_anonymous": "A3B8C8D29",
"energy": -719.36172065,
"energy_per_atom": -7.493351256770834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -669.31572065,
"band_gap": 0.8073999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0001366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.688000Z",
"spacegroup": 1
},
{
"id": "mp-1220923",
"created_at": "2022-09-04T14:46:28.576630Z",
"structure_string": "Na3 Tb3 Ir3 O12\n1.0\n0.000000 0.000000 -3.260661\n-4.823579 -8.354684 0.000000\n-4.578156 8.212989 0.000000\nNa Tb Ir O\n3 3 3 12\ndirect\n0.000000 0.020933 0.000000 Na\n0.500000 0.301179 0.301047 Na\n0.500000 0.000132 0.698953 Na\n0.500000 0.314721 0.656994 Tb\n0.500000 0.657727 0.343006 Tb\n0.500000 0.703039 0.000000 Tb\n0.000000 0.332365 0.000000 Ir\n0.000000 0.673432 0.676375 Ir\n0.000000 0.997057 0.323625 Ir\n0.500000 0.461894 0.000000 O\n0.500000 0.546212 0.546171 O\n0.500000 0.000041 0.453829 O\n0.500000 0.202203 0.000000 O\n0.500000 0.807152 0.819862 O\n0.500000 0.987290 0.180138 O\n0.000000 0.463594 0.249846 O\n0.000000 0.784198 0.543740 O\n0.000000 0.743772 0.195021 O\n0.000000 0.213749 0.750154 O\n0.000000 0.240458 0.456260 O\n0.000000 0.548751 0.804979 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Na",
"Tb",
"Ir",
"O"
],
"chemical_system": "Ir-Na-O-Tb",
"density": 8.596563214632775,
"density_atomic": 0.08271248908566625,
"volume": 253.89152511478724,
"volume_molar": 7.280811914344399,
"formula_full": "Na3 Tb3 Ir3 O12",
"formula_reduced": "NaTbIrO4",
"formula_anonymous": "ABCD4",
"energy": -152.6012898,
"energy_per_atom": -7.266728085714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.3572898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5882749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.980000Z",
"spacegroup": 38
},
{
"id": "mp-1147521",
"created_at": "2022-09-04T14:46:28.580733Z",
"structure_string": "Cs2 Co2 O4\n1.0\n-0.000025 4.256169 -4.256170\n0.000050 4.256138 4.256138\n4.256110 0.000029 -4.256116\nCs Co O\n2 2 4\ndirect\n0.500000 0.500000 0.999999 Cs\n0.250000 0.250000 0.500001 Cs\n0.749998 0.749999 0.500002 Co\n0.000003 0.000001 0.999997 Co\n0.871917 0.384248 0.256165 O\n0.871917 0.871918 0.256165 O\n0.871917 0.871918 0.743835 O\n0.384248 0.871917 0.743835 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Co",
"O"
],
"chemical_system": "Co-Cs-O",
"density": 4.820926991695254,
"density_atomic": 0.05188104376597071,
"volume": 154.19890232137695,
"volume_molar": 11.607593685210285,
"formula_full": "Cs2 Co2 O4",
"formula_reduced": "CsCoO2",
"formula_anonymous": "ABC2",
"energy": -47.1904359,
"energy_per_atom": -5.8988044875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.1664359,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9903867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.634000Z",
"spacegroup": 227
},
{
"id": "mp-1233780",
"created_at": "2022-09-04T14:46:28.586817Z",
"structure_string": "Mg1 Co4 Te8 O20\n1.0\n7.338883 0.354040 -0.010833\n0.481477 11.228831 -0.433420\n0.008973 -0.231032 6.274045\nMg Co Te O\n1 4 8 20\ndirect\n0.594814 0.296712 0.011619 Mg\n0.946354 0.059417 0.251063 Co\n0.983855 0.941507 0.733339 Co\n0.545808 0.591508 0.178647 Co\n0.540281 0.465647 0.656090 Co\n0.135750 0.333387 0.545675 Te\n0.152592 0.654811 0.938350 Te\n0.326540 0.108804 0.047351 Te\n0.363365 0.839206 0.475452 Te\n0.607006 0.162784 0.515904 Te\n0.628240 0.850233 0.990309 Te\n0.883336 0.665325 0.467507 Te\n0.967959 0.395464 0.041983 Te\n0.013281 0.442414 0.345223 O\n0.028720 0.576148 0.695418 O\n0.093220 0.064117 0.956320 O\n0.134871 0.926521 0.441282 O\n0.120421 0.195420 0.364037 O\n0.202648 0.789825 0.787140 O\n0.335774 0.264205 0.934351 O\n0.327123 0.700188 0.287800 O\n0.371791 0.372089 0.467124 O\n0.388091 0.562259 0.897979 O\n0.487011 0.924571 0.248285 O\n0.480455 0.024351 0.827376 O\n0.703602 0.450761 0.057563 O\n0.664658 0.584187 0.497536 O\n0.680673 0.299044 0.698815 O\n0.728099 0.716936 0.157715 O\n0.697499 0.197045 0.241060 O\n0.812670 0.801669 0.655448 O\n0.824277 0.061093 0.547144 O\n0.831897 0.938596 0.033886 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Mg",
"Co",
"Te",
"O"
],
"chemical_system": "Co-Mg-O-Te",
"density": 5.1593921641522815,
"density_atomic": 0.06405002631560644,
"volume": 515.2222707511864,
"volume_molar": 9.402245567122653,
"formula_full": "Mg1 Co4 Te8 O20",
"formula_reduced": "MgCo4(Te2O5)4",
"formula_anonymous": "AB4C8D20",
"energy": -201.29937984,
"energy_per_atom": -6.0999812072727275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.00737984,
"band_gap": 1.4798999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.762000Z",
"spacegroup": 1
},
{
"id": "mp-1187503",
"created_at": "2022-09-04T14:46:28.590441Z",
"structure_string": "Tl2 P2\n1.0\n2.159479 -3.740327 0.000000\n2.159479 3.740327 0.000000\n0.000000 0.000000 7.087062\nTl P\n2 2\ndirect\n0.666667 0.333333 0.875015 Tl\n0.333333 0.666667 0.375015 Tl\n0.666667 0.333333 0.499983 P\n0.333333 0.666667 0.999983 P\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tl",
"P"
],
"chemical_system": "P-Tl",
"density": 6.827340170864544,
"density_atomic": 0.034938576467747784,
"volume": 114.48663352648177,
"volume_molar": 17.23636555587521,
"formula_full": "Tl2 P2",
"formula_reduced": "TlP",
"formula_anonymous": "AB",
"energy": -14.63730439,
"energy_per_atom": -3.6593260975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.63730439,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.648000Z",
"spacegroup": 186
},
{
"id": "mp-1216725",
"created_at": "2022-09-04T14:46:28.597370Z",
"structure_string": "U1 Pt2 Au3\n1.0\n-2.724853 2.748098 3.841888\n2.724853 -2.748098 3.841888\n2.724853 2.748098 -3.841888\nU Pt Au\n1 2 3\ndirect\n0.005084 0.005084 0.000000 U\n0.623251 0.374072 0.249179 Pt\n0.124893 0.374072 0.750821 Pt\n0.623601 0.374491 0.750890 Au\n0.623601 0.872712 0.249110 Au\n0.249570 0.749570 0.500000 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Pt",
"Au"
],
"chemical_system": "Au-Pt-U",
"density": 17.591676830836615,
"density_atomic": 0.05214002859447156,
"volume": 115.07473551014093,
"volume_molar": 11.549937586030653,
"formula_full": "U1 Pt2 Au3",
"formula_reduced": "UPt2Au3",
"formula_anonymous": "AB2C3",
"energy": -34.83994798,
"energy_per_atom": -5.806657996666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.83994798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3356192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.912000Z",
"spacegroup": 44
},
{
"id": "mp-568424",
"created_at": "2022-09-04T14:46:28.600770Z",
"structure_string": "Ca4 Al4 Au4\n1.0\n4.556893 0.000000 0.000000\n0.000000 7.335070 0.000000\n0.000000 0.000000 7.805423\nCa Al Au\n4 4 4\ndirect\n0.250000 0.014248 0.317178 Ca\n0.250000 0.514248 0.182822 Ca\n0.750000 0.985752 0.682822 Ca\n0.750000 0.485752 0.817178 Ca\n0.750000 0.845205 0.068276 Al\n0.250000 0.154795 0.931724 Al\n0.250000 0.654795 0.568276 Al\n0.750000 0.345205 0.431724 Al\n0.250000 0.791592 0.887559 Au\n0.750000 0.208408 0.112441 Au\n0.750000 0.708408 0.387559 Au\n0.250000 0.291592 0.612441 Au\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Au"
],
"chemical_system": "Al-Au-Ca",
"density": 6.72181297006115,
"density_atomic": 0.045995114933956825,
"volume": 260.8972717478907,
"volume_molar": 13.09300078638141,
"formula_full": "Ca4 Al4 Au4",
"formula_reduced": "CaAlAu",
"formula_anonymous": "ABC",
"energy": -44.42676945,
"energy_per_atom": -3.7022307875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.42676945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008762,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.377000Z",
"spacegroup": 62
},
{
"id": "mp-1101530",
"created_at": "2022-09-04T14:46:28.608113Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n8.374617 0.000000 0.000000\n0.000000 7.169608 0.000000\n0.000000 3.727749 9.015180\nLi Mn P O\n4 4 8 28\ndirect\n0.887331 0.171272 0.252657 Li\n0.612669 0.171272 0.752657 Li\n0.387331 0.828728 0.247343 Li\n0.112669 0.828728 0.747343 Li\n0.502979 0.235759 0.252118 Mn\n0.997021 0.235759 0.752118 Mn\n0.002979 0.764241 0.247882 Mn\n0.497021 0.764241 0.747882 Mn\n0.225766 0.590032 0.546142 P\n0.274234 0.590032 0.046142 P\n0.807950 0.820944 0.949915 P\n0.307950 0.179056 0.550085 P\n0.774234 0.409968 0.453858 P\n0.725766 0.409968 0.953858 P\n0.692050 0.820944 0.449915 P\n0.192050 0.179056 0.050085 P\n0.336002 0.402948 0.550345 O\n0.328458 0.713364 0.606477 O\n0.836002 0.597052 0.949655 O\n0.426409 0.511512 0.138194 O\n0.926409 0.488488 0.361806 O\n0.671542 0.286636 0.393523 O\n0.163998 0.402948 0.050345 O\n0.573591 0.488488 0.861806 O\n0.325048 0.193939 0.389652 O\n0.690918 0.285116 0.119776 O\n0.828458 0.286636 0.893523 O\n0.073591 0.511512 0.638194 O\n0.358454 0.109696 0.110525 O\n0.174952 0.193939 0.889652 O\n0.556151 0.938331 0.345445 O\n0.809082 0.285116 0.619776 O\n0.056151 0.061669 0.154555 O\n0.858454 0.890304 0.389475 O\n0.674952 0.806061 0.610348 O\n0.943849 0.938331 0.845445 O\n0.190918 0.714884 0.380224 O\n0.443849 0.061669 0.654555 O\n0.825048 0.806061 0.110348 O\n0.641546 0.890304 0.889475 O\n0.663998 0.597052 0.449655 O\n0.171542 0.713364 0.106477 O\n0.309082 0.714884 0.880224 O\n0.141546 0.109696 0.610525 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8937387414805045,
"density_atomic": 0.08128640346612488,
"volume": 541.2959378666134,
"volume_molar": 7.408546206020363,
"formula_full": "Li4 Mn4 P8 O28",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -338.77966373000004,
"energy_per_atom": -7.699537812045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.87166373,
"band_gap": 1.2990000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0011606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.448000Z",
"spacegroup": 14
},
{
"id": "mp-568121",
"created_at": "2022-09-04T14:46:28.609737Z",
"structure_string": "Mn16 Si28\n1.0\n5.502248 0.000000 0.000000\n0.000000 5.502462 0.000000\n0.000000 0.000000 17.366084\nMn Si\n16 28\ndirect\n0.000000 0.750000 0.028852 Mn\n0.500000 0.750000 0.588679 Mn\n0.500000 0.250000 0.911321 Mn\n0.500000 0.750000 0.347878 Mn\n0.500000 0.750000 0.847878 Mn\n0.500000 0.750000 0.088679 Mn\n0.000000 0.250000 0.217676 Mn\n0.500000 0.250000 0.652122 Mn\n0.000000 0.250000 0.971148 Mn\n0.500000 0.250000 0.152122 Mn\n0.000000 0.750000 0.282324 Mn\n0.000000 0.250000 0.717676 Mn\n0.500000 0.250000 0.411321 Mn\n0.000000 0.750000 0.782324 Mn\n0.000000 0.750000 0.528852 Mn\n0.000000 0.250000 0.471148 Mn\n0.214956 0.096416 0.825982 Si\n0.671638 0.911851 0.466356 Si\n0.785044 0.596416 0.674018 Si\n0.785044 0.403584 0.825982 Si\n0.843130 0.562246 0.398084 Si\n0.785044 0.096416 0.325982 Si\n0.843130 0.062246 0.601916 Si\n0.328362 0.411851 0.033644 Si\n0.156870 0.937754 0.398084 Si\n0.843130 0.437754 0.101916 Si\n0.328362 0.911851 0.966356 Si\n0.843130 0.937754 0.898084 Si\n0.214956 0.903584 0.674018 Si\n0.671638 0.088149 0.033644 Si\n0.214956 0.403584 0.325982 Si\n0.654143 0.000000 0.750000 Si\n0.671638 0.411851 0.533644 Si\n0.671638 0.588149 0.966356 Si\n0.328362 0.088149 0.533644 Si\n0.345857 0.500000 0.750000 Si\n0.785044 0.903584 0.174018 Si\n0.214956 0.596416 0.174018 Si\n0.156870 0.062246 0.101916 Si\n0.345857 0.000000 0.250000 Si\n0.654143 0.500000 0.250000 Si\n0.328362 0.588149 0.466356 Si\n0.156870 0.562246 0.898084 Si\n0.156870 0.437754 0.601916 Si\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Mn",
"Si"
],
"chemical_system": "Mn-Si",
"density": 5.259800311822498,
"density_atomic": 0.08368614564063302,
"volume": 525.7740055199317,
"volume_molar": 7.196102429977378,
"formula_full": "Mn16 Si28",
"formula_reduced": "Mn4Si7",
"formula_anonymous": "A4B7",
"energy": -315.55581703,
"energy_per_atom": -7.1717231143181825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.54381703,
"band_gap": 0.670300000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0054314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.227000Z",
"spacegroup": 54
},
{
"id": "mp-766135",
"created_at": "2022-09-04T14:46:28.611985Z",
"structure_string": "Sr12 Bi4 O22\n1.0\n8.582633 0.000000 0.000000\n0.000000 8.617558 0.000000\n0.000000 0.019325 8.855970\nSr Bi O\n12 4 22\ndirect\n0.250000 0.250446 0.001168 Sr\n0.486666 0.982098 0.283437 Sr\n0.013334 0.982098 0.283437 Sr\n0.750000 0.248780 0.421686 Sr\n0.483567 0.513353 0.284182 Sr\n0.016433 0.513353 0.284182 Sr\n0.986666 0.017902 0.716563 Sr\n0.750000 0.749554 0.998832 Sr\n0.513334 0.017902 0.716563 Sr\n0.983567 0.486647 0.715818 Sr\n0.250000 0.751220 0.578314 Sr\n0.516433 0.486647 0.715818 Sr\n0.750000 0.250978 0.036208 Bi\n0.250000 0.250501 0.500677 Bi\n0.250000 0.749022 0.963792 Bi\n0.750000 0.749499 0.499323 Bi\n0.250000 0.003497 0.484003 O\n0.750000 0.996503 0.515997 O\n0.980734 0.249890 0.118885 O\n0.519266 0.249890 0.118885 O\n0.750000 0.754846 0.266020 O\n0.750000 0.018023 0.110816 O\n0.750000 0.502207 0.508558 O\n0.250000 0.747478 0.201487 O\n0.250000 0.497793 0.491442 O\n0.250000 0.981977 0.889184 O\n0.250000 0.245154 0.733980 O\n0.002615 0.249344 0.515168 O\n0.480734 0.750110 0.881115 O\n0.019266 0.750110 0.881115 O\n0.497385 0.249344 0.515168 O\n0.250000 0.258644 0.267692 O\n0.250000 0.517418 0.885405 O\n0.750000 0.741356 0.732308 O\n0.750000 0.482582 0.114595 O\n0.997385 0.750656 0.484832 O\n0.502615 0.750656 0.484832 O\n0.750000 0.252522 0.798513 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Sr",
"Bi",
"O"
],
"chemical_system": "Bi-O-Sr",
"density": 5.677143479078774,
"density_atomic": 0.05801532142058138,
"volume": 654.9993875672851,
"volume_molar": 10.380259235905223,
"formula_full": "Sr12 Bi4 O22",
"formula_reduced": "Sr6Bi2O11",
"formula_anonymous": "A2B6C11",
"energy": -236.60756204,
"energy_per_atom": -6.226514790526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.49356204,
"band_gap": 0.959,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.344000Z",
"spacegroup": 11
},
{
"id": "mp-558240",
"created_at": "2022-09-04T14:46:27.296790Z",
"structure_string": "K6 Al8 P4 O16 F18\n1.0\n14.026411 0.000000 0.000000\n0.000000 6.825814 0.000000\n0.000000 2.049459 7.096382\nK Al P O F\n6 8 4 16 18\ndirect\n0.509722 0.811861 0.790754 K\n0.490278 0.188139 0.209246 K\n0.750000 0.080288 0.458933 K\n0.009722 0.188139 0.209246 K\n0.990278 0.811861 0.790754 K\n0.250000 0.919712 0.541067 K\n0.377910 0.327948 0.680953 Al\n0.250000 0.973088 0.052137 Al\n0.250000 0.484140 0.038556 Al\n0.877910 0.672052 0.319047 Al\n0.622090 0.672052 0.319047 Al\n0.122090 0.327948 0.680953 Al\n0.750000 0.026912 0.947863 Al\n0.750000 0.515860 0.961444 Al\n0.102256 0.652763 0.284716 P\n0.897744 0.347237 0.715284 P\n0.397744 0.652763 0.284716 P\n0.602256 0.347237 0.715284 P\n0.845976 0.137604 0.776530 O\n0.105231 0.576864 0.501824 O\n0.650322 0.500850 0.804952 O\n0.894769 0.423136 0.498176 O\n0.001505 0.316688 0.788626 O\n0.605231 0.423136 0.498176 O\n0.345976 0.862396 0.223470 O\n0.150322 0.499150 0.195048 O\n0.654024 0.137604 0.776530 O\n0.154024 0.862396 0.223470 O\n0.349678 0.499150 0.195048 O\n0.394769 0.576864 0.501824 O\n0.498495 0.316688 0.788626 O\n0.849678 0.500850 0.804952 O\n0.998495 0.683312 0.211374 O\n0.501505 0.683312 0.211374 O\n0.250000 0.204540 0.132089 F\n0.091931 0.154826 0.546192 F\n0.750000 0.795460 0.867911 F\n0.156098 0.091187 0.878892 F\n0.250000 0.322657 0.609943 F\n0.343902 0.091187 0.878892 F\n0.250000 0.765538 0.935181 F\n0.661013 0.526840 0.147164 F\n0.750000 0.234462 0.064819 F\n0.750000 0.677343 0.390057 F\n0.161013 0.473160 0.852836 F\n0.408069 0.154826 0.546192 F\n0.908069 0.845174 0.453808 F\n0.838987 0.526840 0.147164 F\n0.338987 0.473160 0.852836 F\n0.591931 0.845174 0.453808 F\n0.843902 0.908813 0.121108 F\n0.656098 0.908813 0.121108 F\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Al",
"P",
"O",
"F"
],
"chemical_system": "Al-F-K-O-P",
"density": 2.8651636152583984,
"density_atomic": 0.07653592719260234,
"volume": 679.4194819008623,
"volume_molar": 7.8683841444101255,
"formula_full": "K6 Al8 P4 O16 F18",
"formula_reduced": "K3Al4P2O8F9",
"formula_anonymous": "A2B3C4D8E9",
"energy": -347.66789549,
"energy_per_atom": -6.685921067115384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.35989549,
"band_gap": 5.5755,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014667,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.988000Z",
"spacegroup": 11
}
]
}