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=-formula_anonymous&page=10188",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=10186",
"results": [
{
"id": "mp-26922",
"created_at": "2022-09-04T14:47:16.604853Z",
"structure_string": "Ni10 P8 O32\n1.0\n-0.021708 0.019990 5.066967\n12.467281 7.489842 2.096688\n-3.086873 7.652829 -0.078909\nNi P O\n10 8 32\ndirect\n0.500081 0.499993 0.500097 Ni\n0.000066 0.999969 0.999895 Ni\n0.445124 0.202563 0.473975 Ni\n0.947403 0.703092 0.974919 Ni\n0.052878 0.296887 0.025133 Ni\n0.554418 0.797402 0.526014 Ni\n0.982270 0.118426 0.646877 Ni\n0.483902 0.618792 0.146776 Ni\n0.516193 0.381333 0.853186 Ni\n0.017556 0.881571 0.353047 Ni\n0.031391 0.349844 0.625226 P\n0.531841 0.850793 0.124599 P\n0.468143 0.149205 0.875390 P\n0.968692 0.650167 0.374818 P\n0.039666 0.105833 0.319984 P\n0.542379 0.605791 0.820122 P\n0.457647 0.394208 0.179920 P\n0.960211 0.894145 0.679999 P\n0.444979 0.484919 0.252813 O\n0.943609 0.984999 0.753499 O\n0.056286 0.014979 0.246467 O\n0.555024 0.515098 0.747189 O\n0.892118 0.334726 0.794546 O\n0.394634 0.836358 0.294633 O\n0.605313 0.163648 0.705341 O\n0.108023 0.665277 0.205514 O\n0.709050 0.376256 0.071774 O\n0.212623 0.876358 0.573412 O\n0.787264 0.123632 0.426581 O\n0.291042 0.623757 0.928277 O\n0.240395 0.407982 0.035606 O\n0.743920 0.908387 0.535421 O\n0.256014 0.091563 0.464619 O\n0.759734 0.592091 0.964314 O\n0.068875 0.187252 0.189855 O\n0.569063 0.687353 0.689615 O\n0.430950 0.312657 0.310377 O\n0.931022 0.812693 0.810186 O\n0.202873 0.108696 0.858014 O\n0.704303 0.609399 0.355938 O\n0.295745 0.390606 0.644075 O\n0.797124 0.891310 0.141926 O\n0.099943 0.251628 0.572892 O\n0.600344 0.752468 0.072591 O\n0.399701 0.247520 0.927437 O\n0.899996 0.748379 0.427132 O\n0.841080 0.412993 0.499546 O\n0.338920 0.912673 0.998705 O\n0.661226 0.087337 0.001197 O\n0.158945 0.586992 0.500533 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 3.721883801220507,
"density_atomic": 0.08321685106229632,
"volume": 600.8398462778878,
"volume_molar": 7.236684257004405,
"formula_full": "Ni10 P8 O32",
"formula_reduced": "Ni5(PO4)4",
"formula_anonymous": "A4B5C16",
"energy": -360.98054695,
"energy_per_atom": -7.219610939000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.58654695,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.258317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.957000Z",
"spacegroup": 2
},
{
"id": "mp-26858",
"created_at": "2022-09-04T14:46:08.758692Z",
"structure_string": "Fe5 P4 O16\n1.0\n5.178838 0.000000 0.000000\n-1.515361 7.904547 0.000000\n-0.230648 -3.245875 7.735068\nFe P O\n5 4 16\ndirect\n0.353981 0.583385 0.333375 Fe\n0.646019 0.416615 0.666625 Fe\n0.103639 0.243739 0.770568 Fe\n0.000000 0.000000 0.000000 Fe\n0.896361 0.756261 0.229432 Fe\n0.363014 0.694175 0.978781 P\n0.636986 0.305825 0.021219 P\n0.864628 0.796214 0.567343 P\n0.135372 0.203786 0.432657 P\n0.334584 0.182750 0.566916 O\n0.739306 0.642427 0.622116 O\n0.781292 0.336490 0.867798 O\n0.239731 0.822960 0.922963 O\n0.904296 0.245912 0.545820 O\n0.095704 0.754088 0.454180 O\n0.945655 0.978626 0.728232 O\n0.672861 0.497453 0.172892 O\n0.260694 0.357573 0.377884 O\n0.054345 0.021374 0.271768 O\n0.665416 0.817250 0.433084 O\n0.218708 0.663510 0.132202 O\n0.760269 0.177040 0.077037 O\n0.327139 0.502547 0.827108 O\n0.666896 0.768951 0.036882 O\n0.333104 0.231049 0.963118 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.456478384923067,
"density_atomic": 0.07895262257736782,
"volume": 316.6455930643953,
"volume_molar": 7.627537329869873,
"formula_full": "Fe5 P4 O16",
"formula_reduced": "Fe5(PO4)4",
"formula_anonymous": "A4B5C16",
"energy": -200.79229779,
"energy_per_atom": -8.0316919116,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.52029779,
"band_gap": 0.5714000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.492000Z",
"spacegroup": 2
},
{
"id": "mp-935922",
"created_at": "2022-09-04T14:48:18.210877Z",
"structure_string": "Ni5 P4 O16\n1.0\n7.918667 0.000000 0.000000\n-2.898883 7.522304 0.000000\n-0.881867 -0.499697 4.879719\nNi P O\n5 4 16\ndirect\n0.238220 0.901444 0.762197 Ni\n0.317993 0.351954 0.587726 Ni\n0.682007 0.648046 0.412274 Ni\n0.000000 0.000000 0.000000 Ni\n0.761780 0.098556 0.237803 Ni\n0.430350 0.148869 0.211919 P\n0.026642 0.618478 0.294699 P\n0.973358 0.381522 0.705301 P\n0.569650 0.851131 0.788081 P\n0.381215 0.257050 0.375014 O\n0.129495 0.222645 0.674479 O\n0.425256 0.647890 0.812736 O\n0.445844 0.093016 0.755871 O\n0.039052 0.695854 0.783584 O\n0.960948 0.304146 0.216416 O\n0.266412 0.084142 0.030426 O\n0.870505 0.777355 0.325521 O\n0.574744 0.352110 0.187264 O\n0.906397 0.255984 0.832324 O\n0.093603 0.744016 0.167676 O\n0.824154 0.353433 0.509491 O\n0.554156 0.906984 0.244129 O\n0.618785 0.742950 0.624986 O\n0.175846 0.646567 0.490509 O\n0.733588 0.915858 0.969574 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 3.846748262118183,
"density_atomic": 0.08600867042057085,
"volume": 290.6683695696417,
"volume_molar": 7.001783344112333,
"formula_full": "Ni5 P4 O16",
"formula_reduced": "Ni5(PO4)4",
"formula_anonymous": "A4B5C16",
"energy": -119.35143316,
"energy_per_atom": -4.7740573264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.65443316,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.8190898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:08.213000Z",
"spacegroup": 2
},
{
"id": "mp-1217880",
"created_at": "2022-09-04T14:45:00.661628Z",
"structure_string": "Ti16 Hg4 N5\n1.0\n3.972724 0.000000 0.000000\n0.000000 3.972724 0.000000\n0.000000 0.000000 32.140142\nTi Hg N\n16 4 5\ndirect\n0.500000 0.500000 0.026126 Ti\n0.500000 0.500000 0.173874 Ti\n0.500000 0.500000 0.348736 Ti\n0.500000 0.500000 0.600000 Ti\n0.500000 0.500000 0.851264 Ti\n0.500000 0.000000 0.100000 Ti\n0.500000 0.000000 0.409563 Ti\n0.500000 0.000000 0.549671 Ti\n0.500000 0.000000 0.650329 Ti\n0.500000 0.000000 0.790437 Ti\n0.000000 0.500000 0.100000 Ti\n0.000000 0.500000 0.409563 Ti\n0.000000 0.500000 0.549671 Ti\n0.000000 0.500000 0.650329 Ti\n0.000000 0.500000 0.790437 Ti\n0.500000 0.500000 0.100000 Ti\n0.500000 0.500000 0.260670 Hg\n0.500000 0.500000 0.479368 Hg\n0.500000 0.500000 0.720632 Hg\n0.500000 0.500000 0.939330 Hg\n0.000000 0.000000 0.057143 N\n0.000000 0.000000 0.142857 N\n0.000000 0.000000 0.403197 N\n0.000000 0.000000 0.600000 N\n0.000000 0.000000 0.796803 N\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Ti",
"Hg",
"N"
],
"chemical_system": "Hg-N-Ti",
"density": 5.363012432943657,
"density_atomic": 0.04928507586221198,
"volume": 507.25294752296577,
"volume_molar": 12.218994603632773,
"formula_full": "Ti16 Hg4 N5",
"formula_reduced": "Ti16Hg4N5",
"formula_anonymous": "A4B5C16",
"energy": -155.93028059,
"energy_per_atom": -6.2372112236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.12528059,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5929523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.436000Z",
"spacegroup": 123
},
{
"id": "mp-727459",
"created_at": "2022-09-04T14:40:05.622494Z",
"structure_string": "Rb20 P16 O64\n1.0\n6.130578 0.000000 0.000000\n0.000000 10.783144 0.000000\n0.000000 0.000000 29.575793\nRb P O\n20 16 64\ndirect\n0.750000 0.325720 0.880986 Rb\n0.750000 0.174280 0.380986 Rb\n0.250000 0.674280 0.119014 Rb\n0.250000 0.825720 0.619014 Rb\n0.250000 0.086773 0.920826 Rb\n0.250000 0.413227 0.420826 Rb\n0.750000 0.913227 0.079174 Rb\n0.750000 0.586773 0.579174 Rb\n0.250000 0.206626 0.557715 Rb\n0.250000 0.293374 0.057715 Rb\n0.750000 0.793374 0.442285 Rb\n0.750000 0.706626 0.942285 Rb\n0.250000 0.347567 0.779434 Rb\n0.250000 0.152433 0.279434 Rb\n0.750000 0.652433 0.220566 Rb\n0.750000 0.847567 0.720566 Rb\n0.750000 0.267487 0.689803 Rb\n0.750000 0.232513 0.189803 Rb\n0.250000 0.732513 0.310197 Rb\n0.250000 0.767487 0.810197 Rb\n0.250000 0.046782 0.720730 P\n0.250000 0.453218 0.220730 P\n0.750000 0.953218 0.279270 P\n0.750000 0.546782 0.779270 P\n0.750000 0.318449 0.497042 P\n0.750000 0.181551 0.997042 P\n0.250000 0.681551 0.502958 P\n0.250000 0.818449 0.002958 P\n0.750000 0.991919 0.845427 P\n0.750000 0.508081 0.345427 P\n0.250000 0.008081 0.154573 P\n0.250000 0.491919 0.654573 P\n0.250000 0.486244 0.913632 P\n0.250000 0.013756 0.413632 P\n0.750000 0.513756 0.086368 P\n0.750000 0.986244 0.586368 P\n0.750000 0.404147 0.776278 O\n0.750000 0.095853 0.276278 O\n0.250000 0.595853 0.223722 O\n0.250000 0.904147 0.723722 O\n0.250000 0.085491 0.670110 O\n0.250000 0.414509 0.170110 O\n0.750000 0.914509 0.329890 O\n0.750000 0.585491 0.829890 O\n0.040199 0.103017 0.741435 O\n0.459801 0.396983 0.241435 O\n0.540199 0.896983 0.258565 O\n0.959801 0.603017 0.758565 O\n0.959801 0.896983 0.258565 O\n0.540199 0.603017 0.758565 O\n0.459801 0.103017 0.741435 O\n0.040199 0.396983 0.241435 O\n0.956685 0.237648 0.975863 O\n0.543315 0.262352 0.475863 O\n0.456685 0.762352 0.024137 O\n0.043315 0.737648 0.524137 O\n0.043315 0.762352 0.024137 O\n0.456685 0.737648 0.524137 O\n0.543315 0.237648 0.975863 O\n0.956685 0.262352 0.475863 O\n0.750000 0.460780 0.488224 O\n0.750000 0.039220 0.988224 O\n0.250000 0.539220 0.511776 O\n0.250000 0.960780 0.011776 O\n0.750000 0.314907 0.549617 O\n0.750000 0.185093 0.049617 O\n0.250000 0.685093 0.450383 O\n0.250000 0.814907 0.950383 O\n0.539899 0.069567 0.838155 O\n0.960101 0.430433 0.338155 O\n0.039899 0.930433 0.161845 O\n0.460101 0.569567 0.661845 O\n0.460101 0.930433 0.161845 O\n0.039899 0.569567 0.661845 O\n0.960101 0.069567 0.838155 O\n0.539899 0.430433 0.338155 O\n0.250000 0.372830 0.682833 O\n0.250000 0.127170 0.182833 O\n0.750000 0.627170 0.317167 O\n0.750000 0.872830 0.817167 O\n0.250000 0.460494 0.603237 O\n0.250000 0.039506 0.103237 O\n0.750000 0.539506 0.396763 O\n0.750000 0.960494 0.896763 O\n0.961707 0.985515 0.557952 O\n0.538293 0.514485 0.057952 O\n0.461707 0.014485 0.442048 O\n0.038293 0.485515 0.942048 O\n0.038293 0.014485 0.442048 O\n0.461707 0.485515 0.942048 O\n0.538293 0.985515 0.557952 O\n0.961707 0.514485 0.057952 O\n0.750000 0.113660 0.611080 O\n0.750000 0.386340 0.111080 O\n0.250000 0.886340 0.388920 O\n0.250000 0.613660 0.888920 O\n0.250000 0.378062 0.879466 O\n0.250000 0.121938 0.379466 O\n0.750000 0.621938 0.120534 O\n0.750000 0.878062 0.620534 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Rb",
"P",
"O"
],
"chemical_system": "O-P-Rb",
"density": 2.7423328765378963,
"density_atomic": 0.051146600675658814,
"volume": 1955.1641493076004,
"volume_molar": 11.774273716036028,
"formula_full": "Rb20 P16 O64",
"formula_reduced": "Rb5(PO4)4",
"formula_anonymous": "A4B5C16",
"energy": -635.65374259,
"energy_per_atom": -6.3565374259,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -591.68574259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.035245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.458000Z",
"spacegroup": 62
},
{
"id": "mp-1217707",
"created_at": "2022-09-04T14:40:40.841332Z",
"structure_string": "Ti16 Hg4 C5\n1.0\n3.767484 0.000000 0.000000\n0.000000 3.767484 0.000000\n0.000000 0.000000 33.408647\nTi Hg C\n16 4 5\ndirect\n0.500000 0.500000 0.027209 Ti\n0.500000 0.500000 0.172791 Ti\n0.500000 0.500000 0.344736 Ti\n0.500000 0.500000 0.600000 Ti\n0.500000 0.500000 0.855264 Ti\n0.500000 0.000000 0.100000 Ti\n0.500000 0.000000 0.401706 Ti\n0.500000 0.000000 0.547068 Ti\n0.500000 0.000000 0.652932 Ti\n0.500000 0.000000 0.798294 Ti\n0.000000 0.500000 0.100000 Ti\n0.000000 0.500000 0.401706 Ti\n0.000000 0.500000 0.547068 Ti\n0.000000 0.500000 0.652932 Ti\n0.000000 0.500000 0.798294 Ti\n0.500000 0.500000 0.100000 Ti\n0.500000 0.500000 0.258215 Hg\n0.500000 0.500000 0.474593 Hg\n0.500000 0.500000 0.725407 Hg\n0.500000 0.500000 0.941785 Hg\n0.000000 0.000000 0.050754 C\n0.000000 0.000000 0.149246 C\n0.000000 0.000000 0.368396 C\n0.000000 0.000000 0.600000 C\n0.000000 0.000000 0.831604 C\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Ti",
"Hg",
"C"
],
"chemical_system": "C-Hg-Ti",
"density": 5.701878148425188,
"density_atomic": 0.05272035035939792,
"volume": 474.20018701646404,
"volume_molar": 11.422801098525884,
"formula_full": "Ti16 Hg4 C5",
"formula_reduced": "Ti16Hg4C5",
"formula_anonymous": "A4B5C16",
"energy": -153.06330753,
"energy_per_atom": -6.1225323012,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.06330753,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5383073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.143000Z",
"spacegroup": 123
},
{
"id": "mp-504336",
"created_at": "2022-09-04T14:41:24.749469Z",
"structure_string": "Cr10 P8 O32\n1.0\n7.988431 -0.006676 -1.268335\n-3.425211 7.627351 -0.221033\n-0.019654 -0.039107 10.392412\nCr P O\n10 8 32\ndirect\n0.000044 0.000064 0.000013 Cr\n0.248624 0.765243 0.058137 Cr\n0.248574 0.765546 0.558031 Cr\n0.751421 0.234448 0.441967 Cr\n0.751372 0.234746 0.941917 Cr\n0.999975 0.000042 0.500042 Cr\n0.415658 0.665217 0.322792 Cr\n0.415614 0.665174 0.822698 Cr\n0.584379 0.334824 0.177283 Cr\n0.584325 0.334844 0.677234 Cr\n0.197921 0.426433 0.070669 P\n0.198072 0.426722 0.570719 P\n0.801941 0.573274 0.429275 P\n0.802088 0.573569 0.929323 P\n0.305573 0.024189 0.320235 P\n0.305691 0.024106 0.820376 P\n0.694324 0.975884 0.179616 P\n0.694411 0.975817 0.679766 P\n0.236729 0.955652 0.172363 O\n0.236670 0.955601 0.672596 O\n0.763337 0.044389 0.327390 O\n0.763281 0.044355 0.827627 O\n0.339866 0.881306 0.400436 O\n0.340041 0.881295 0.900593 O\n0.659955 0.118693 0.099402 O\n0.660121 0.118682 0.599551 O\n0.171303 0.559273 0.168680 O\n0.171481 0.559550 0.668754 O\n0.828529 0.440434 0.331243 O\n0.828691 0.440711 0.831326 O\n0.011513 0.265958 0.024176 O\n0.011784 0.266377 0.524205 O\n0.988221 0.733622 0.475798 O\n0.988493 0.734031 0.975820 O\n0.254950 0.550500 0.459179 O\n0.254799 0.550193 0.959126 O\n0.745199 0.449795 0.040882 O\n0.745050 0.449495 0.540820 O\n0.177533 0.086928 0.375192 O\n0.177683 0.086911 0.875421 O\n0.822327 0.913093 0.124554 O\n0.822436 0.913049 0.624814 O\n0.500291 0.815521 0.168852 O\n0.500242 0.815584 0.668856 O\n0.499758 0.184412 0.331143 O\n0.499725 0.184485 0.831148 O\n0.343532 0.366912 0.130049 O\n0.343647 0.367130 0.630044 O\n0.656346 0.632849 0.369935 O\n0.656455 0.633067 0.869937 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.3594953846398723,
"density_atomic": 0.07904528346562043,
"volume": 632.548810097528,
"volume_molar": 7.618595943955645,
"formula_full": "Cr10 P8 O32",
"formula_reduced": "Cr5(PO4)4",
"formula_anonymous": "A4B5C16",
"energy": -424.09141982,
"energy_per_atom": -8.4818283964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.11741982,
"band_gap": 1.6227999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0006903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.907000Z",
"spacegroup": 2
},
{
"id": "mp-1223266",
"created_at": "2022-09-04T14:45:20.559779Z",
"structure_string": "La5 Mo4 O16\n1.0\n5.720351 0.000000 0.000000\n-0.015739 5.723926 0.000000\n-0.748503 -0.644480 10.520942\nLa Mo O\n5 4 16\ndirect\n0.482293 0.971032 0.795778 La\n0.967212 0.486004 0.783610 La\n0.517707 0.028968 0.204222 La\n0.032788 0.513996 0.216390 La\n0.000000 0.000000 0.500000 La\n0.442328 0.441392 0.605261 Mo\n0.557672 0.558608 0.394739 Mo\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.551647 0.550099 0.804463 O\n0.448353 0.449901 0.195537 O\n0.691563 0.689396 0.564669 O\n0.308437 0.310604 0.435331 O\n0.919832 0.911444 0.824693 O\n0.080168 0.088556 0.175307 O\n0.700365 0.222130 0.639794 O\n0.221910 0.697802 0.638883 O\n0.299635 0.777870 0.360206 O\n0.778090 0.302198 0.361117 O\n0.218338 0.212239 0.673890 O\n0.781662 0.787761 0.326110 O\n0.694216 0.182421 0.002921 O\n0.305784 0.817579 0.997079 O\n0.814461 0.710983 0.049734 O\n0.185539 0.289017 0.950266 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 6.431674048196399,
"density_atomic": 0.07257193349372507,
"volume": 344.48579218523406,
"volume_molar": 8.29816772143835,
"formula_full": "La5 Mo4 O16",
"formula_reduced": "La5(MoO4)4",
"formula_anonymous": "A4B5C16",
"energy": -220.82864394,
"energy_per_atom": -8.8331457576,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.02864394,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0100865,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.131000Z",
"spacegroup": 2
},
{
"id": "mp-28170",
"created_at": "2022-09-04T14:44:42.332522Z",
"structure_string": "Ca10 Ni30 B8\n1.0\n2.542182 -4.403189 0.000000\n2.542182 4.403189 0.000000\n0.000000 0.000000 27.831772\nCa Ni B\n10 30 8\ndirect\n0.666667 0.333333 0.750000 Ca\n0.333333 0.666667 0.250000 Ca\n0.333333 0.666667 0.481358 Ca\n0.666667 0.333333 0.981358 Ca\n0.666667 0.333333 0.518642 Ca\n0.333333 0.666667 0.018642 Ca\n0.333333 0.666667 0.368680 Ca\n0.666667 0.333333 0.868680 Ca\n0.666667 0.333333 0.631320 Ca\n0.333333 0.666667 0.131320 Ca\n0.832837 0.167163 0.177559 Ni\n0.167163 0.334326 0.822441 Ni\n0.167163 0.832837 0.822441 Ni\n0.167163 0.334326 0.677559 Ni\n0.665674 0.832837 0.822441 Ni\n0.334326 0.167163 0.322441 Ni\n0.832837 0.665674 0.322441 Ni\n0.832837 0.167163 0.322441 Ni\n0.333333 0.666667 0.750000 Ni\n0.666667 0.333333 0.250000 Ni\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.334326 0.167163 0.177559 Ni\n0.665674 0.832837 0.677559 Ni\n0.167163 0.832837 0.677559 Ni\n0.832837 0.665674 0.177559 Ni\n0.835649 0.164351 0.422136 Ni\n0.835649 0.671298 0.422136 Ni\n0.328702 0.164351 0.422136 Ni\n0.671298 0.835649 0.922136 Ni\n0.164351 0.328702 0.577864 Ni\n0.164351 0.835649 0.922136 Ni\n0.164351 0.328702 0.922136 Ni\n0.835649 0.164351 0.077864 Ni\n0.328702 0.164351 0.077864 Ni\n0.671298 0.835649 0.577864 Ni\n0.164351 0.835649 0.577864 Ni\n0.835649 0.671298 0.077864 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.371807 B\n0.000000 0.000000 0.871807 B\n0.000000 0.000000 0.628193 B\n0.000000 0.000000 0.128193 B\n0.333333 0.666667 0.873266 B\n0.666667 0.333333 0.373266 B\n0.666667 0.333333 0.126734 B\n0.333333 0.666667 0.626734 B\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"B"
],
"chemical_system": "B-Ca-Ni",
"density": 5.991203996517216,
"density_atomic": 0.07703647762150395,
"volume": 623.0814476725411,
"volume_molar": 7.817258714226286,
"formula_full": "Ca10 Ni30 B8",
"formula_reduced": "Ca5Ni15B4",
"formula_anonymous": "A4B5C15",
"energy": -262.54146715,
"energy_per_atom": -5.469613898958333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.54146715,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2262119,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.671000Z",
"spacegroup": 194
},
{
"id": "mp-1223216",
"created_at": "2022-09-04T14:42:16.199248Z",
"structure_string": "La5 B4 Rh15\n1.0\n4.289865 0.000000 0.000000\n0.000000 4.289865 0.000000\n0.000000 0.000000 21.133548\nLa B Rh\n5 4 15\ndirect\n0.000000 0.000000 0.904305 La\n0.000000 0.000000 0.095695 La\n0.000000 0.000000 0.299644 La\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.700356 La\n0.500000 0.500000 0.194509 B\n0.500000 0.500000 0.399104 B\n0.500000 0.500000 0.600896 B\n0.500000 0.500000 0.805491 B\n0.500000 0.500000 0.904624 Rh\n0.500000 0.500000 0.095376 Rh\n0.500000 0.500000 0.297794 Rh\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.702206 Rh\n0.500000 0.000000 0.000000 Rh\n0.500000 0.000000 0.198323 Rh\n0.500000 0.000000 0.399646 Rh\n0.500000 0.000000 0.600354 Rh\n0.500000 0.000000 0.801677 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.500000 0.198323 Rh\n0.000000 0.500000 0.399646 Rh\n0.000000 0.500000 0.600354 Rh\n0.000000 0.500000 0.801677 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
"La",
"B",
"Rh"
],
"chemical_system": "B-La-Rh",
"density": 9.740518690403272,
"density_atomic": 0.061709435894084286,
"volume": 388.9194521433105,
"volume_molar": 9.758865354621248,
"formula_full": "La5 B4 Rh15",
"formula_reduced": "La5B4Rh15",
"formula_anonymous": "A4B5C15",
"energy": -177.0733514,
"energy_per_atom": -7.378056308333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.0733514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0582867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.170000Z",
"spacegroup": 123
},
{
"id": "mp-1192440",
"created_at": "2022-09-04T14:46:29.594140Z",
"structure_string": "Eu5 Ta4 O15\n1.0\n2.851058 -4.938178 0.000000\n2.851058 4.938178 0.000000\n0.000000 0.000000 11.536944\nEu Ta O\n5 4 15\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.230978 Eu\n0.333333 0.666667 0.769022 Eu\n0.666667 0.333333 0.561385 Eu\n0.333333 0.666667 0.438615 Eu\n0.666667 0.333333 0.895520 Ta\n0.333333 0.666667 0.104480 Ta\n0.000000 0.000000 0.680455 Ta\n0.000000 0.000000 0.319545 Ta\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.329386 0.164693 0.802648 O\n0.835307 0.670614 0.802648 O\n0.835307 0.164693 0.802648 O\n0.670614 0.835307 0.197352 O\n0.164693 0.329386 0.197352 O\n0.164693 0.835307 0.197352 O\n0.340634 0.170317 0.395662 O\n0.829683 0.659366 0.395662 O\n0.829683 0.170317 0.395662 O\n0.659366 0.829683 0.604338 O\n0.170317 0.340634 0.604338 O\n0.170317 0.829683 0.604338 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Eu",
"Ta",
"O"
],
"chemical_system": "Eu-O-Ta",
"density": 8.810339518858559,
"density_atomic": 0.07387843189408981,
"volume": 324.85800503191206,
"volume_molar": 8.15141930547901,
"formula_full": "Eu5 Ta4 O15",
"formula_reduced": "Eu5Ta4O15",
"formula_anonymous": "A4B5C15",
"energy": -255.22803769,
"energy_per_atom": -10.634501570416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.92303769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.9935896,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.382000Z",
"spacegroup": 164
},
{
"id": "mp-769297",
"created_at": "2022-09-04T14:46:57.116550Z",
"structure_string": "Sr5 Ta4 O15\n1.0\n2.857688 -4.949660 0.000000\n2.857688 4.949660 0.000000\n0.000000 0.000000 11.713175\nSr Ta O\n5 4 15\ndirect\n0.333333 0.666667 0.443874 Sr\n0.333333 0.666667 0.778253 Sr\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.221747 Sr\n0.666667 0.333333 0.556126 Sr\n0.333333 0.666667 0.103942 Ta\n0.000000 0.000000 0.314874 Ta\n0.000000 0.000000 0.685126 Ta\n0.666667 0.333333 0.896058 Ta\n0.168386 0.831614 0.610512 O\n0.000000 0.500000 0.000000 O\n0.164776 0.835224 0.191349 O\n0.164776 0.329552 0.191349 O\n0.168386 0.336772 0.610512 O\n0.336772 0.168386 0.389488 O\n0.670448 0.835224 0.191349 O\n0.500000 0.500000 0.000000 O\n0.329552 0.164776 0.808651 O\n0.663228 0.831614 0.610512 O\n0.500000 0.000000 0.000000 O\n0.835224 0.670448 0.808651 O\n0.831614 0.663228 0.389488 O\n0.835224 0.164776 0.808651 O\n0.831614 0.168386 0.389488 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sr",
"Ta",
"O"
],
"chemical_system": "O-Sr-Ta",
"density": 7.025316778446329,
"density_atomic": 0.0724296581508369,
"volume": 331.35597506230516,
"volume_molar": 8.314468014551048,
"formula_full": "Sr5 Ta4 O15",
"formula_reduced": "Sr5Ta4O15",
"formula_anonymous": "A4B5C15",
"energy": -213.21959322,
"energy_per_atom": -8.8841497175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.91459322,
"band_gap": 2.9673000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.647000Z",
"spacegroup": 164
}
]
}