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=52",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=50",
"results": [
{
"id": "mp-1208055",
"created_at": "2022-09-04T14:41:17.415081Z",
"structure_string": "Tl4 Tc4 O8\n1.0\n-3.312891 3.312891 6.424392\n3.312891 -3.312891 6.424392\n3.312891 3.312891 -6.424392\nTl Tc O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Tl\n0.375000 0.625000 0.750000 Tl\n0.375000 0.625000 0.250000 Tl\n0.375000 0.125000 0.750000 Tl\n0.375000 0.125000 0.250000 Tc\n0.875000 0.125000 0.750000 Tc\n0.875000 0.125000 0.250000 Tc\n0.875000 0.625000 0.750000 Tc\n0.141573 0.325587 0.184014 O\n0.141573 0.957558 0.815986 O\n0.075587 0.391573 0.684014 O\n0.608427 0.924413 0.315986 O\n0.707558 0.391573 0.315986 O\n0.608427 0.292442 0.684014 O\n0.674413 0.858427 0.815986 O\n0.042442 0.858427 0.184014 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tl",
"Tc",
"O"
],
"chemical_system": "O-Tc-Tl",
"density": 7.874913492087564,
"density_atomic": 0.05673011508518323,
"volume": 282.0371503913779,
"volume_molar": 10.615421370038543,
"formula_full": "Tl4 Tc4 O8",
"formula_reduced": "TlTcO2",
"formula_anonymous": "ABC2",
"energy": -103.27197732,
"energy_per_atom": -6.4544985825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.77597732,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9848212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.051000Z",
"spacegroup": 141
},
{
"id": "mp-11372",
"created_at": "2022-09-04T14:41:17.416900Z",
"structure_string": "Er1 Sn3\n1.0\n4.706446 0.000000 0.000000\n0.000000 4.706446 0.000000\n0.000000 0.000000 4.706446\nEr Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Er",
"Sn"
],
"chemical_system": "Er-Sn",
"density": 8.336705269315539,
"density_atomic": 0.038369023899089666,
"volume": 104.25076255575277,
"volume_molar": 15.695319161202013,
"formula_full": "Er1 Sn3",
"formula_reduced": "ErSn3",
"formula_anonymous": "AB3",
"energy": -18.15280742,
"energy_per_atom": -4.538201855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.15280742,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.594000Z",
"spacegroup": 221
},
{
"id": "mp-30665",
"created_at": "2022-09-04T14:41:17.422380Z",
"structure_string": "Ga68 Rh40\n1.0\n5.879876 0.000000 0.000000\n0.000000 5.879876 0.000000\n0.000000 0.000000 48.233912\nGa Rh\n68 40\ndirect\n0.171668 0.171668 0.250000 Ga\n0.171668 0.828332 0.750000 Ga\n0.828332 0.171668 0.750000 Ga\n0.828332 0.828332 0.250000 Ga\n0.347099 0.233069 0.015159 Ga\n0.233069 0.652901 0.984841 Ga\n0.766931 0.347099 0.984841 Ga\n0.652901 0.766931 0.015159 Ga\n0.233069 0.347099 0.484841 Ga\n0.766931 0.652901 0.484841 Ga\n0.652901 0.233069 0.515159 Ga\n0.347099 0.766931 0.515159 Ga\n0.798904 0.156272 0.044989 Ga\n0.156272 0.201096 0.955011 Ga\n0.843728 0.798904 0.955011 Ga\n0.201096 0.843728 0.044989 Ga\n0.156272 0.798904 0.455011 Ga\n0.843728 0.201096 0.455011 Ga\n0.201096 0.156272 0.544989 Ga\n0.798904 0.843728 0.544989 Ga\n0.166935 0.322716 0.073782 Ga\n0.322716 0.833065 0.926218 Ga\n0.677284 0.166935 0.926218 Ga\n0.833065 0.677284 0.073782 Ga\n0.322716 0.166935 0.426218 Ga\n0.677284 0.833065 0.426218 Ga\n0.833065 0.322716 0.573782 Ga\n0.166935 0.677284 0.573782 Ga\n0.662565 0.315479 0.102525 Ga\n0.315479 0.337435 0.897475 Ga\n0.684521 0.662565 0.897475 Ga\n0.337435 0.684521 0.102525 Ga\n0.315479 0.662565 0.397475 Ga\n0.684521 0.337435 0.397475 Ga\n0.337435 0.315479 0.602525 Ga\n0.662565 0.684521 0.602525 Ga\n0.288671 0.154410 0.131541 Ga\n0.154410 0.711329 0.868459 Ga\n0.845590 0.288671 0.868459 Ga\n0.711329 0.845590 0.131541 Ga\n0.154410 0.288671 0.368459 Ga\n0.845590 0.711329 0.368459 Ga\n0.711329 0.154410 0.631541 Ga\n0.288671 0.845590 0.631541 Ga\n0.847729 0.244666 0.161634 Ga\n0.244666 0.152271 0.838366 Ga\n0.755334 0.847729 0.838366 Ga\n0.152271 0.755334 0.161634 Ga\n0.244666 0.847729 0.338366 Ga\n0.755334 0.152271 0.338366 Ga\n0.152271 0.244666 0.661634 Ga\n0.847729 0.755334 0.661634 Ga\n0.278615 0.346489 0.191972 Ga\n0.346489 0.721385 0.808028 Ga\n0.653511 0.278615 0.808028 Ga\n0.721385 0.653511 0.191972 Ga\n0.346489 0.278615 0.308028 Ga\n0.653511 0.721385 0.308028 Ga\n0.721385 0.346489 0.691972 Ga\n0.278615 0.653511 0.691972 Ga\n0.659249 0.192039 0.221301 Ga\n0.192039 0.340751 0.778699 Ga\n0.807961 0.659249 0.778699 Ga\n0.340751 0.807961 0.221301 Ga\n0.192039 0.659249 0.278699 Ga\n0.807961 0.340751 0.278699 Ga\n0.340751 0.192039 0.721301 Ga\n0.659249 0.807961 0.721301 Ga\n0.500000 0.500000 0.250000 Rh\n0.500000 0.500000 0.750000 Rh\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.000000 0.000000 0.098742 Rh\n0.000000 0.000000 0.901258 Rh\n0.000000 0.000000 0.401258 Rh\n0.000000 0.000000 0.598742 Rh\n0.000000 0.000000 0.201255 Rh\n0.000000 0.000000 0.798745 Rh\n0.000000 0.000000 0.298745 Rh\n0.000000 0.000000 0.701255 Rh\n0.500000 0.500000 0.051587 Rh\n0.500000 0.500000 0.948413 Rh\n0.500000 0.500000 0.448413 Rh\n0.500000 0.500000 0.551587 Rh\n0.500000 0.500000 0.149405 Rh\n0.500000 0.500000 0.850595 Rh\n0.500000 0.500000 0.350595 Rh\n0.500000 0.500000 0.649405 Rh\n0.000000 0.500000 0.025974 Rh\n0.500000 0.000000 0.974026 Rh\n0.500000 0.000000 0.474026 Rh\n0.000000 0.500000 0.525974 Rh\n0.000000 0.500000 0.123509 Rh\n0.500000 0.000000 0.876491 Rh\n0.500000 0.000000 0.376491 Rh\n0.000000 0.500000 0.623509 Rh\n0.000000 0.500000 0.226557 Rh\n0.500000 0.000000 0.773443 Rh\n0.500000 0.000000 0.273443 Rh\n0.000000 0.500000 0.726557 Rh\n0.000000 0.500000 0.324693 Rh\n0.500000 0.000000 0.675307 Rh\n0.500000 0.000000 0.175307 Rh\n0.000000 0.500000 0.824693 Rh\n0.000000 0.500000 0.424272 Rh\n0.500000 0.000000 0.575728 Rh\n0.500000 0.000000 0.075728 Rh\n0.000000 0.500000 0.924272 Rh\n",
"nsites": 108,
"nelements": 2,
"elements": [
"Ga",
"Rh"
],
"chemical_system": "Ga-Rh",
"density": 8.819942408395255,
"density_atomic": 0.06476418937301287,
"volume": 1667.5882311746097,
"volume_molar": 9.29856579430826,
"formula_full": "Ga68 Rh40",
"formula_reduced": "Ga17Rh10",
"formula_anonymous": "A10B17",
"energy": -565.12003087,
"energy_per_atom": -5.232592878425926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.12003087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.891000Z",
"spacegroup": 116
},
{
"id": "mp-1209850",
"created_at": "2022-09-04T14:41:17.423331Z",
"structure_string": "Ni5 B2 Sb1 O10\n1.0\n3.143656 0.000000 0.000000\n0.000000 5.461901 0.000000\n0.000000 0.933436 10.772938\nNi B Sb O\n5 2 1 10\ndirect\n0.500000 0.719510 0.210314 Ni\n0.500000 0.280490 0.789686 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.794010 0.742217 B\n0.000000 0.205990 0.257783 B\n0.000000 0.500000 0.500000 Sb\n0.500000 0.744783 0.029250 O\n0.500000 0.255217 0.970750 O\n0.500000 0.692541 0.403476 O\n0.500000 0.307459 0.596524 O\n0.000000 0.823844 0.606231 O\n0.000000 0.176156 0.393769 O\n0.000000 0.992626 0.200638 O\n0.000000 0.007374 0.799362 O\n0.000000 0.441123 0.203746 O\n0.000000 0.558877 0.796254 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ni",
"B",
"Sb",
"O"
],
"chemical_system": "B-Ni-O-Sb",
"density": 5.357919707917476,
"density_atomic": 0.09731045519745346,
"volume": 184.9749850977066,
"volume_molar": 6.18858554076273,
"formula_full": "Ni5 B2 Sb1 O10",
"formula_reduced": "Ni5B2SbO10",
"formula_anonymous": "AB2C5D10",
"energy": -126.79757304,
"energy_per_atom": -7.044309613333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.22257304,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9615006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.468000Z",
"spacegroup": 10
},
{
"id": "mp-1215421",
"created_at": "2022-09-04T14:41:17.429144Z",
"structure_string": "Yb1 Ag1 S2\n1.0\n3.888876 0.000000 0.000000\n0.000000 3.888876 0.000000\n0.000000 0.000000 5.505478\nYb Ag S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Ag",
"S"
],
"chemical_system": "Ag-S-Yb",
"density": 6.881340601439219,
"density_atomic": 0.04804152320953559,
"volume": 83.26130673571262,
"volume_molar": 12.53528272559994,
"formula_full": "Yb1 Ag1 S2",
"formula_reduced": "YbAgS2",
"formula_anonymous": "ABC2",
"energy": -17.8409529,
"energy_per_atom": -4.460238225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.8349529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.596000Z",
"spacegroup": 123
},
{
"id": "mp-766421",
"created_at": "2022-09-04T14:41:17.431596Z",
"structure_string": "Li12 Cr4 P8 O32\n1.0\n-8.116141 0.000000 0.000000\n2.552827 8.072010 0.000000\n-0.005422 -0.044977 -10.311943\nLi Cr P O\n12 4 8 32\ndirect\n0.347857 0.842080 0.148242 Li\n0.536595 0.770266 0.429862 Li\n0.458978 0.730853 0.915805 Li\n0.654749 0.669167 0.656684 Li\n0.616816 0.607031 0.167461 Li\n0.384659 0.402414 0.838499 Li\n0.358556 0.325190 0.341623 Li\n0.818907 0.346917 0.153546 Li\n0.159352 0.132728 0.661855 Li\n0.475882 0.220678 0.583349 Li\n0.636087 0.167567 0.851192 Li\n0.604934 0.097140 0.336104 Li\n0.875393 0.877248 0.855229 Cr\n0.124013 0.622855 0.357792 Cr\n0.885212 0.377396 0.653051 Cr\n0.122950 0.132508 0.147112 Cr\n0.217579 0.949199 0.411584 P\n0.724260 0.975556 0.086391 P\n0.283743 0.511516 0.579332 P\n0.212572 0.454965 0.090957 P\n0.787896 0.555270 0.913898 P\n0.715583 0.475724 0.415193 P\n0.285864 0.024813 0.906802 P\n0.778353 0.053518 0.592364 P\n0.250051 0.004001 0.058470 O\n0.342589 0.856688 0.349365 O\n0.044027 0.804880 0.415861 O\n0.705218 0.987119 0.461730 O\n0.353039 0.886094 0.864384 O\n0.902012 0.953866 0.123838 O\n0.790634 0.909801 0.680397 O\n0.578429 0.809830 0.104561 O\n0.434654 0.669279 0.595708 O\n0.195825 0.600399 0.177948 O\n0.110864 0.539105 0.625158 O\n0.645593 0.607043 0.355839 O\n0.285982 0.521244 0.960601 O\n0.961074 0.699298 0.908738 O\n0.657945 0.639718 0.849665 O\n0.253572 0.474682 0.428116 O\n0.757227 0.512898 0.564346 O\n0.322853 0.356522 0.159795 O\n0.032909 0.315321 0.083918 O\n0.732880 0.494503 0.049969 O\n0.321357 0.364366 0.648870 O\n0.883635 0.463340 0.345270 O\n0.802586 0.408707 0.827928 O\n0.578668 0.302214 0.405438 O\n0.412628 0.196465 0.877340 O\n0.203058 0.088148 0.318124 O\n0.110368 0.029300 0.839515 O\n0.682903 0.115688 0.160261 O\n0.279533 0.028707 0.541381 O\n0.961836 0.187926 0.587447 O\n0.675544 0.163539 0.658959 O\n0.739972 0.012815 0.935087 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.5834471311615212,
"density_atomic": 0.08289269291017354,
"volume": 675.5722131103191,
"volume_molar": 7.264983858741177,
"formula_full": "Li12 Cr4 P8 O32",
"formula_reduced": "Li3Cr(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -409.57007384,
"energy_per_atom": -7.313751318571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.59007384,
"band_gap": 1.748,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9989557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.314000Z",
"spacegroup": 1
},
{
"id": "mp-758920",
"created_at": "2022-09-04T14:41:17.434260Z",
"structure_string": "Ba6 V4 P12 H12 O48\n1.0\n12.718607 -4.766655 0.000000\n12.718607 4.766655 0.000000\n10.932169 0.000000 8.060499\nBa V P H O\n6 4 12 12 48\ndirect\n0.750000 0.160810 0.339190 Ba\n0.660810 0.250000 0.839190 Ba\n0.839190 0.660810 0.250000 Ba\n0.160810 0.339190 0.750000 Ba\n0.339190 0.750000 0.160810 Ba\n0.250000 0.839190 0.660810 Ba\n0.250000 0.250000 0.250000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.750000 0.750000 0.750000 V\n0.602053 0.046769 0.255385 P\n0.046769 0.255385 0.602053 P\n0.897947 0.244615 0.453231 P\n0.255385 0.602053 0.046769 P\n0.546769 0.102053 0.755385 P\n0.755385 0.546769 0.102053 P\n0.244615 0.453231 0.897947 P\n0.453231 0.897947 0.244615 P\n0.102053 0.755385 0.546769 P\n0.744615 0.397947 0.953231 P\n0.953231 0.744615 0.397947 P\n0.397947 0.953231 0.744615 P\n0.986146 0.065416 0.390752 H\n0.609248 0.013854 0.934584 H\n0.513854 0.109248 0.434584 H\n0.934584 0.609248 0.013854 H\n0.890752 0.565416 0.486146 H\n0.565416 0.486146 0.890752 H\n0.434584 0.513854 0.109248 H\n0.065416 0.390752 0.986146 H\n0.109248 0.434584 0.513854 H\n0.486146 0.890752 0.565416 H\n0.390752 0.986146 0.065416 H\n0.013854 0.934584 0.609248 H\n0.780505 0.000504 0.116571 O\n0.482102 0.189197 0.173155 O\n0.310803 0.017898 0.326845 O\n0.326845 0.310803 0.017898 O\n0.189197 0.173155 0.482102 O\n0.000504 0.116571 0.780505 O\n0.938039 0.098333 0.604372 O\n0.902798 0.181929 0.386956 O\n0.017898 0.326845 0.310803 O\n0.173155 0.482102 0.189197 O\n0.613044 0.097202 0.818071 O\n0.901667 0.395628 0.061961 O\n0.895628 0.401667 0.561961 O\n0.597202 0.113044 0.318071 O\n0.719495 0.383429 0.499496 O\n0.116571 0.780505 0.000504 O\n0.438039 0.104372 0.598333 O\n0.395628 0.061961 0.901667 O\n0.681929 0.402798 0.886956 O\n0.500504 0.280505 0.616571 O\n0.886956 0.681929 0.402798 O\n0.818071 0.613044 0.097202 O\n0.598333 0.438039 0.104372 O\n0.616571 0.500504 0.280505 O\n0.383429 0.499496 0.719495 O\n0.401667 0.561961 0.895628 O\n0.181929 0.386956 0.902798 O\n0.113044 0.318071 0.597202 O\n0.499496 0.719495 0.383429 O\n0.318071 0.597202 0.113044 O\n0.561961 0.895628 0.401667 O\n0.604372 0.938039 0.098333 O\n0.883429 0.219495 0.999496 O\n0.280505 0.616571 0.500504 O\n0.402798 0.886956 0.681929 O\n0.104372 0.598333 0.438039 O\n0.098333 0.604372 0.938039 O\n0.386956 0.902798 0.181929 O\n0.982102 0.673155 0.689197 O\n0.826845 0.517898 0.810803 O\n0.097202 0.818071 0.613044 O\n0.061961 0.901667 0.395628 O\n0.999496 0.883429 0.219495 O\n0.810803 0.826845 0.517898 O\n0.673155 0.689197 0.982102 O\n0.517898 0.810803 0.826845 O\n0.689197 0.982102 0.673155 O\n0.219495 0.999496 0.883429 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Ba",
"V",
"P",
"H",
"O"
],
"chemical_system": "Ba-H-O-P-V",
"density": 3.703025636428297,
"density_atomic": 0.08390129429857114,
"volume": 977.3389157525365,
"volume_molar": 7.177649415716533,
"formula_full": "Ba6 V4 P12 H12 O48",
"formula_reduced": "Ba3V2P6(HO4)6",
"formula_anonymous": "A2B3C6D6E24",
"energy": -603.32491076,
"energy_per_atom": -7.3576208629268285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.54891076,
"band_gap": 1.8233,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1893171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.716000Z",
"spacegroup": 167
},
{
"id": "mp-17230",
"created_at": "2022-09-04T14:41:17.438046Z",
"structure_string": "Nb10 Ga2 Sn4\n1.0\n-5.361445 5.361445 2.601604\n5.361445 -5.361445 2.601604\n5.361445 5.361445 -2.601604\nNb Ga Sn\n10 2 4\ndirect\n0.250000 0.750000 0.500000 Nb\n0.750000 0.250000 0.500000 Nb\n0.782423 0.929179 0.711603 Nb\n0.929179 0.217577 0.146756 Nb\n0.070821 0.782423 0.853244 Nb\n0.217577 0.070821 0.288397 Nb\n0.570821 0.717577 0.288397 Nb\n0.429179 0.282423 0.711603 Nb\n0.282423 0.570821 0.853244 Nb\n0.717577 0.429179 0.146756 Nb\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n0.331250 0.831250 0.162501 Sn\n0.831250 0.668750 0.500000 Sn\n0.168750 0.331250 0.500000 Sn\n0.668750 0.168750 0.837499 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Nb",
"Ga",
"Sn"
],
"chemical_system": "Ga-Nb-Sn",
"density": 8.567390731598882,
"density_atomic": 0.05348784359780281,
"volume": 299.1333903888631,
"volume_molar": 11.25889614336103,
"formula_full": "Nb10 Ga2 Sn4",
"formula_reduced": "Nb5GaSn2",
"formula_anonymous": "AB2C5",
"energy": -126.9623491,
"energy_per_atom": -7.93514681875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.9623491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.802000Z",
"spacegroup": 140
},
{
"id": "mp-1233836",
"created_at": "2022-09-04T14:41:17.439875Z",
"structure_string": "K2 Ca1 Nd4 Nb2 O12\n1.0\n5.891769 -0.000927 0.000028\n-2.946826 6.035321 -1.711693\n-0.000015 0.124743 9.178816\nK Ca Nd Nb O\n2 1 4 2 12\ndirect\n0.115985 0.232522 0.487074 K\n0.853759 0.706539 0.452490 K\n0.922875 0.846116 0.782646 Ca\n0.163733 0.327462 0.956349 Nd\n0.578172 0.156265 0.183227 Nd\n0.409103 0.818368 0.810232 Nd\n0.873154 0.746236 0.093951 Nd\n0.647794 0.296078 0.705483 Nb\n0.344584 0.688929 0.291977 Nb\n0.993538 0.538582 0.825171 O\n0.221151 0.914608 0.288881 O\n0.234335 0.002012 0.991565 O\n0.783619 0.080966 0.711904 O\n0.693591 0.914710 0.288917 O\n0.767695 0.002000 0.991597 O\n0.296808 0.081067 0.711993 O\n0.991805 0.469849 0.182302 O\n0.665480 0.331220 0.511260 O\n0.326288 0.652842 0.489711 O\n0.477801 0.469644 0.182418 O\n0.544980 0.538802 0.825137 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"K",
"Ca",
"Nd",
"Nb",
"O"
],
"chemical_system": "Ca-K-Nb-Nd-O",
"density": 5.438737436527141,
"density_atomic": 0.06409867853704726,
"volume": 327.6198586194344,
"volume_molar": 9.395109068464444,
"formula_full": "K2 Ca1 Nd4 Nb2 O12",
"formula_reduced": "K2CaNd4Nb2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -167.52948864,
"energy_per_atom": -7.977594697142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.28548864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4161248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.483000Z",
"spacegroup": 8
},
{
"id": "mp-7829",
"created_at": "2022-09-04T14:41:17.442270Z",
"structure_string": "Mn3 Nb3 Si3\n1.0\n3.211964 -5.563284 0.000000\n3.211964 5.563284 0.000000\n0.000000 0.000000 3.498326\nMn Nb Si\n3 3 3\ndirect\n0.244761 0.000000 0.000000 Mn\n0.755239 0.755239 0.000000 Mn\n0.000000 0.244761 0.000000 Mn\n0.000000 0.588781 0.500000 Nb\n0.411219 0.411219 0.500000 Nb\n0.588781 0.000000 0.500000 Nb\n0.000000 0.000000 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Mn",
"Nb",
"Si"
],
"chemical_system": "Mn-Nb-Si",
"density": 7.009998038433622,
"density_atomic": 0.0719863802522962,
"volume": 125.02364986900312,
"volume_molar": 8.365666864889915,
"formula_full": "Mn3 Nb3 Si3",
"formula_reduced": "MnNbSi",
"formula_anonymous": "ABC",
"energy": -78.85933301,
"energy_per_atom": -8.762148112222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.07233301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0942051,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.976000Z",
"spacegroup": 189
},
{
"id": "mp-779083",
"created_at": "2022-09-04T14:41:17.458567Z",
"structure_string": "Li2 V3 Sn1 O8\n1.0\n5.238024 -3.022108 0.000000\n5.238024 3.022108 0.000000\n3.494402 0.000000 4.935503\nLi V Sn O\n2 3 1 8\ndirect\n0.120342 0.120342 0.120342 Li\n0.499448 0.499448 0.499448 Li\n0.493099 0.023377 0.493099 V\n0.023377 0.493099 0.493099 V\n0.493099 0.493099 0.023377 V\n0.879473 0.879473 0.879473 Sn\n0.257306 0.257306 0.257306 O\n0.251507 0.251507 0.713758 O\n0.713758 0.251507 0.251507 O\n0.251507 0.713758 0.251507 O\n0.745042 0.284505 0.745042 O\n0.284505 0.745042 0.745042 O\n0.745042 0.745042 0.284505 O\n0.742494 0.742494 0.742494 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"Sn",
"O"
],
"chemical_system": "Li-O-Sn-V",
"density": 4.393321447223265,
"density_atomic": 0.08959611021059113,
"volume": 156.25678354890303,
"volume_molar": 6.721431037402474,
"formula_full": "Li2 V3 Sn1 O8",
"formula_reduced": "Li2V3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -107.423422,
"energy_per_atom": -7.673101571428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.827422,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9999784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.535000Z",
"spacegroup": 160
},
{
"id": "mp-1212202",
"created_at": "2022-09-04T14:41:15.716132Z",
"structure_string": "Mn8 Cr12 N8 O48\n1.0\n10.400628 0.000000 0.000000\n0.000000 10.400628 0.000000\n0.000000 0.000000 10.400628\nMn Cr N O\n8 12 8 48\ndirect\n0.336715 0.336715 0.336715 Mn\n0.163285 0.663285 0.836715 Mn\n0.663285 0.836715 0.163285 Mn\n0.836715 0.163285 0.663285 Mn\n0.602345 0.602345 0.602345 Mn\n0.897655 0.397655 0.102345 Mn\n0.397655 0.102345 0.897655 Mn\n0.102345 0.897655 0.397655 Mn\n0.018863 0.210479 0.375062 Cr\n0.481137 0.789521 0.875062 Cr\n0.981137 0.710479 0.124938 Cr\n0.375062 0.018863 0.210479 Cr\n0.518863 0.289521 0.624938 Cr\n0.875062 0.481137 0.789521 Cr\n0.124938 0.981137 0.710479 Cr\n0.624938 0.518863 0.289521 Cr\n0.210479 0.375062 0.018863 Cr\n0.710479 0.124938 0.981137 Cr\n0.289521 0.624938 0.518863 Cr\n0.789521 0.875062 0.481137 Cr\n0.047146 0.047146 0.047146 N\n0.452854 0.952854 0.547146 N\n0.952854 0.547146 0.452854 N\n0.547146 0.452854 0.952854 N\n0.818307 0.818307 0.818307 N\n0.681693 0.181693 0.318307 N\n0.181693 0.318307 0.681693 N\n0.318307 0.681693 0.181693 N\n0.014006 0.052987 0.331687 O\n0.485994 0.947013 0.831687 O\n0.985994 0.552987 0.168313 O\n0.331687 0.014006 0.052987 O\n0.514006 0.447013 0.668313 O\n0.831687 0.485994 0.947013 O\n0.168313 0.985994 0.552987 O\n0.668313 0.514006 0.447013 O\n0.052987 0.331687 0.014006 O\n0.552987 0.168313 0.985994 O\n0.447013 0.668313 0.514006 O\n0.947013 0.831687 0.485994 O\n0.269843 0.488935 0.437191 O\n0.230157 0.511065 0.937191 O\n0.730157 0.988935 0.062809 O\n0.437191 0.269843 0.488935 O\n0.769843 0.011065 0.562809 O\n0.937191 0.230157 0.511065 O\n0.062809 0.730157 0.988935 O\n0.562809 0.769843 0.011065 O\n0.488935 0.437191 0.269843 O\n0.988935 0.062809 0.730157 O\n0.011065 0.562809 0.769843 O\n0.511065 0.937191 0.230157 O\n0.047275 0.801757 0.238805 O\n0.452725 0.198243 0.738805 O\n0.952725 0.301757 0.261195 O\n0.238805 0.047275 0.801757 O\n0.547275 0.698243 0.761195 O\n0.738805 0.452725 0.198243 O\n0.261195 0.952725 0.301757 O\n0.761195 0.547275 0.698243 O\n0.801757 0.238805 0.047275 O\n0.301757 0.261195 0.952725 O\n0.698243 0.761195 0.547275 O\n0.198243 0.738805 0.452725 O\n0.171548 0.250517 0.398236 O\n0.328452 0.749483 0.898236 O\n0.828452 0.750517 0.101764 O\n0.398236 0.171548 0.250517 O\n0.671548 0.249483 0.601764 O\n0.898236 0.328452 0.749483 O\n0.101764 0.828452 0.750517 O\n0.601764 0.671548 0.249483 O\n0.250517 0.398236 0.171548 O\n0.750517 0.101764 0.828452 O\n0.249483 0.601764 0.671548 O\n0.749483 0.898236 0.328452 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"N",
"O"
],
"chemical_system": "Cr-Mn-N-O",
"density": 2.8684746154125014,
"density_atomic": 0.0675514853086583,
"volume": 1125.0677857450282,
"volume_molar": 8.914890224076423,
"formula_full": "Mn8 Cr12 N8 O48",
"formula_reduced": "Mn2Cr3(NO6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -565.6191725,
"energy_per_atom": -7.442357532894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.3111725,
"band_gap": 0.0782,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.1372167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.234000Z",
"spacegroup": 198
}
]
}