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=-total_magnetization&page=12192",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12190",
"results": [
{
"id": "mp-1201774",
"created_at": "2022-09-04T14:43:46.752025Z",
"structure_string": "Cs12 As4 Se16\n1.0\n10.256009 0.000000 0.000000\n0.000000 10.406094 0.000000\n0.000000 0.000000 12.296143\nCs As Se\n12 4 16\ndirect\n0.539835 0.702272 0.044302 Cs\n0.039835 0.797728 0.455698 Cs\n0.460165 0.297728 0.544302 Cs\n0.960165 0.202272 0.955698 Cs\n0.460165 0.297728 0.955698 Cs\n0.960165 0.202272 0.544302 Cs\n0.539835 0.702272 0.455698 Cs\n0.039835 0.797728 0.044302 Cs\n0.349236 0.094095 0.250000 Cs\n0.849236 0.405905 0.250000 Cs\n0.650764 0.905905 0.750000 Cs\n0.150764 0.594095 0.750000 Cs\n0.272509 0.521738 0.250000 As\n0.772509 0.978262 0.250000 As\n0.727491 0.478262 0.750000 As\n0.227491 0.021738 0.750000 As\n0.290050 0.747388 0.250000 Se\n0.790050 0.752612 0.250000 Se\n0.709950 0.252612 0.750000 Se\n0.209950 0.247388 0.750000 Se\n0.482906 0.428284 0.250000 Se\n0.982906 0.071716 0.250000 Se\n0.517094 0.571716 0.750000 Se\n0.017094 0.928284 0.750000 Se\n0.162585 0.458293 0.090641 Se\n0.662585 0.041707 0.409359 Se\n0.837415 0.541707 0.590641 Se\n0.337415 0.958293 0.909359 Se\n0.837415 0.541707 0.909359 Se\n0.337415 0.958293 0.590641 Se\n0.162585 0.458293 0.409359 Se\n0.662585 0.041707 0.090641 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cs",
"As",
"Se"
],
"chemical_system": "As-Cs-Se",
"density": 3.995894869023222,
"density_atomic": 0.02438456065605943,
"volume": 1312.3057844410323,
"volume_molar": 24.69653173145661,
"formula_full": "Cs12 As4 Se16",
"formula_reduced": "Cs3AsSe4",
"formula_anonymous": "AB3C4",
"energy": -119.78157461,
"energy_per_atom": -3.7431742065625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.22957461,
"band_gap": 1.2725,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.526000Z",
"spacegroup": 62
},
{
"id": "mp-1224",
"created_at": "2022-09-04T14:43:45.743727Z",
"structure_string": "Hg4 O4\n1.0\n3.738852 0.000000 0.000000\n0.000000 5.796595 0.000000\n0.000000 0.000000 6.739691\nHg O\n4 4\ndirect\n0.742922 0.750000 0.615261 Hg\n0.242922 0.250000 0.884739 Hg\n0.257078 0.250000 0.384739 Hg\n0.757078 0.750000 0.115261 Hg\n0.069045 0.750000 0.862233 O\n0.569045 0.250000 0.637767 O\n0.930955 0.250000 0.137767 O\n0.430955 0.750000 0.362233 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hg",
"O"
],
"chemical_system": "Hg-O",
"density": 9.849066490124043,
"density_atomic": 0.054769499133958774,
"volume": 146.06670001551564,
"volume_molar": 10.995427848026615,
"formula_full": "Hg4 O4",
"formula_reduced": "HgO",
"formula_anonymous": "AB",
"energy": -26.11099203,
"energy_per_atom": -3.26387400375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.36299203,
"band_gap": 1.1867,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.259000Z",
"spacegroup": 62
},
{
"id": "mp-1008559",
"created_at": "2022-09-04T14:43:41.930074Z",
"structure_string": "B2 P2\n1.0\n1.600141 -2.771525 0.000000\n1.600141 2.771525 0.000000\n0.000000 0.000000 5.298093\nB P\n2 2\ndirect\n0.666667 0.333333 0.500274 B\n0.333333 0.666667 0.000274 B\n0.666667 0.333333 0.874726 P\n0.333333 0.666667 0.374726 P\n",
"nsites": 4,
"nelements": 2,
"elements": [
"B",
"P"
],
"chemical_system": "B-P",
"density": 2.9530472730170723,
"density_atomic": 0.08512034293835925,
"volume": 46.99229187665092,
"volume_molar": 7.07485490790491,
"formula_full": "B2 P2",
"formula_reduced": "BP",
"formula_anonymous": "AB",
"energy": -25.77013569,
"energy_per_atom": -6.4425339225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.77013569,
"band_gap": 1.0624000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.912000Z",
"spacegroup": 186
},
{
"id": "mp-740714",
"created_at": "2022-09-04T14:43:42.037802Z",
"structure_string": "Li4 B20 H8 O36\n1.0\n9.189438 0.000000 0.000000\n0.000000 5.606318 0.000000\n0.000000 0.352683 13.743543\nLi B H O\n4 20 8 36\ndirect\n0.095283 0.476044 0.196979 Li\n0.595283 0.523956 0.303021 Li\n0.904717 0.523956 0.803021 Li\n0.404717 0.476044 0.696979 Li\n0.827061 0.812641 0.185452 B\n0.327061 0.187359 0.314548 B\n0.172939 0.187359 0.814548 B\n0.672939 0.812641 0.685452 B\n0.966187 0.766385 0.342241 B\n0.466187 0.233615 0.157759 B\n0.033813 0.233615 0.657759 B\n0.533813 0.766385 0.842241 B\n0.803269 0.095009 0.318353 B\n0.303269 0.904991 0.181647 B\n0.196731 0.904991 0.681647 B\n0.696731 0.095009 0.818353 B\n0.859394 0.718090 0.010134 B\n0.359394 0.281910 0.489866 B\n0.140606 0.281910 0.989866 B\n0.640606 0.718090 0.510134 B\n0.669182 0.514014 0.101329 B\n0.169182 0.485986 0.398671 B\n0.330818 0.485986 0.898671 B\n0.830818 0.514014 0.601329 B\n0.765268 0.339436 0.420514 H\n0.265268 0.660564 0.079486 H\n0.234732 0.660564 0.579486 H\n0.734732 0.339436 0.920514 H\n0.000278 0.879383 0.920171 H\n0.500278 0.120617 0.579829 H\n0.999722 0.120617 0.079829 H\n0.499722 0.879383 0.420171 H\n0.059846 0.649796 0.405102 O\n0.559846 0.350204 0.094898 O\n0.940154 0.350204 0.594898 O\n0.440154 0.649796 0.905102 O\n0.893691 0.960368 0.379324 O\n0.393691 0.039632 0.120676 O\n0.106309 0.039632 0.620676 O\n0.606309 0.960368 0.879324 O\n0.737542 0.294731 0.354041 O\n0.237542 0.705269 0.145959 O\n0.262458 0.705269 0.645959 O\n0.762458 0.294731 0.854041 O\n0.941237 0.694627 0.248765 O\n0.441237 0.305373 0.251235 O\n0.058763 0.305373 0.751235 O\n0.558763 0.694627 0.748765 O\n0.778734 0.037023 0.224267 O\n0.278734 0.962977 0.275733 O\n0.221266 0.962977 0.775733 O\n0.721266 0.037023 0.724267 O\n0.890493 0.858518 0.087009 O\n0.390493 0.141482 0.412991 O\n0.109507 0.141482 0.912991 O\n0.609507 0.858518 0.587009 O\n0.698612 0.646394 0.180863 O\n0.198612 0.353606 0.319137 O\n0.301388 0.353606 0.819137 O\n0.801388 0.646394 0.680863 O\n0.931501 0.741837 0.921900 O\n0.431501 0.258163 0.578100 O\n0.068499 0.258163 0.078100 O\n0.568499 0.741837 0.421900 O\n0.754537 0.540035 0.017435 O\n0.254537 0.459965 0.482565 O\n0.245463 0.459965 0.982565 O\n0.745463 0.540035 0.517435 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"O"
],
"chemical_system": "B-H-Li-O",
"density": 1.9419034966197066,
"density_atomic": 0.09603809284200367,
"volume": 708.0523778400064,
"volume_molar": 6.270575124713565,
"formula_full": "Li4 B20 H8 O36",
"formula_reduced": "LiB5H2O9",
"formula_anonymous": "AB2C5D9",
"energy": -521.51246591,
"energy_per_atom": -7.669300969264705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.78046591,
"band_gap": 6.0817,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.982000Z",
"spacegroup": 14
},
{
"id": "mp-752705",
"created_at": "2022-09-04T14:43:52.899857Z",
"structure_string": "Ti2 P8 O24\n1.0\n4.133376 5.906263 0.000000\n-4.133376 5.906263 0.000000\n0.000000 5.060675 8.866017\nTi P O\n2 8 24\ndirect\n0.060260 0.939740 0.250000 Ti\n0.939740 0.060260 0.750000 Ti\n0.282489 0.311247 0.198029 P\n0.247538 0.731724 0.978715 P\n0.268276 0.752462 0.521285 P\n0.311247 0.282489 0.698029 P\n0.688753 0.717511 0.301971 P\n0.731724 0.247538 0.478715 P\n0.752462 0.268276 0.021285 P\n0.717511 0.688753 0.801971 P\n0.810177 0.643524 0.658271 O\n0.808545 0.249264 0.596429 O\n0.467992 0.713265 0.855355 O\n0.249264 0.808545 0.096429 O\n0.216127 0.498331 0.056745 O\n0.241623 0.123416 0.188558 O\n0.356476 0.189823 0.841729 O\n0.498331 0.216127 0.556745 O\n0.086611 0.850847 0.899307 O\n0.876584 0.758377 0.311442 O\n0.286735 0.532008 0.644645 O\n0.149153 0.913389 0.600693 O\n0.850847 0.086611 0.399307 O\n0.713265 0.467992 0.355355 O\n0.123416 0.241623 0.688558 O\n0.913389 0.149153 0.100693 O\n0.501669 0.783873 0.443255 O\n0.643524 0.810177 0.158271 O\n0.758377 0.876584 0.811442 O\n0.783873 0.501669 0.943255 O\n0.750736 0.191455 0.903571 O\n0.532008 0.286735 0.144645 O\n0.191455 0.750735 0.403571 O\n0.189823 0.356476 0.341729 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Ti",
"density": 2.790690234894378,
"density_atomic": 0.07854212848986855,
"volume": 432.8887013086969,
"volume_molar": 7.667402037336968,
"formula_full": "Ti2 P8 O24",
"formula_reduced": "Ti(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -270.39410729,
"energy_per_atom": -7.952767861470589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.90610729,
"band_gap": 2.474,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.839000Z",
"spacegroup": 15
},
{
"id": "mp-754919",
"created_at": "2022-09-04T14:43:55.417994Z",
"structure_string": "V2 O2 F6\n1.0\n5.313130 0.000000 0.000000\n0.000000 5.490120 0.000000\n0.000000 2.777365 4.856071\nV O F\n2 2 6\ndirect\n0.271896 0.007595 0.937838 V\n0.728104 0.007595 0.437838 V\n0.542277 0.072213 0.177227 O\n0.457723 0.072213 0.677227 O\n0.024275 0.922959 0.337549 F\n0.335379 0.652597 0.181957 F\n0.975725 0.922959 0.837549 F\n0.830699 0.344637 0.365430 F\n0.664621 0.652597 0.681957 F\n0.169301 0.344637 0.865430 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 2.905759358991169,
"density_atomic": 0.07059642237059309,
"volume": 141.65023756452416,
"volume_molar": 8.53037669301004,
"formula_full": "V2 O2 F6",
"formula_reduced": "VOF3",
"formula_anonymous": "ABC3",
"energy": -66.45721616,
"energy_per_atom": -6.645721616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.91121616,
"band_gap": 2.8054,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.238000Z",
"spacegroup": 7
},
{
"id": "mp-1034357",
"created_at": "2022-09-04T14:43:33.224015Z",
"structure_string": "Na1 Mg14 Bi1 O16\n1.0\n8.686218 0.000000 -0.000000\n0.000000 8.781231 0.000000\n-0.000000 0.000000 4.392530\nNa Mg Bi O\n1 14 1 16\ndirect\n0.000000 -0.000000 -0.000000 Na\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.229297 0.500000 Mg\n0.000000 0.770703 0.500000 Mg\n0.500000 0.245699 0.500000 Mg\n0.500000 0.754301 0.500000 Mg\n0.249383 -0.000000 0.500000 Mg\n0.264087 0.500000 0.500000 Mg\n0.750617 -0.000000 0.500000 Mg\n0.735913 0.500000 0.500000 Mg\n0.255882 0.237808 0.000000 Mg\n0.255882 0.762192 -0.000000 Mg\n0.744118 0.237808 0.000000 Mg\n0.744118 0.762192 0.000000 Mg\n0.000000 0.500000 -0.000000 Bi\n0.266947 -0.000000 -0.000000 O\n0.268445 0.500000 -0.000000 O\n0.733053 -0.000000 0.000000 O\n0.731555 0.500000 0.000000 O\n0.249840 0.251483 0.500000 O\n0.249840 0.748517 0.500000 O\n0.750160 0.251483 0.500000 O\n0.750160 0.748517 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.242608 -0.000000 O\n0.000000 0.757392 -0.000000 O\n0.500000 0.250562 0.000000 O\n0.500000 0.749438 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-Na-O",
"density": 4.104870781691928,
"density_atomic": 0.09551005944247637,
"volume": 335.0432424269708,
"volume_molar": 6.305242395568819,
"formula_full": "Na1 Mg14 Bi1 O16",
"formula_reduced": "NaMg14BiO16",
"formula_anonymous": "ABC14D16",
"energy": -195.74023377,
"energy_per_atom": -6.1168823053125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.74823377,
"band_gap": 2.225600000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.558000Z",
"spacegroup": 47
},
{
"id": "mp-6026",
"created_at": "2022-09-04T14:43:45.472090Z",
"structure_string": "Na2 Mg1 C2 O6\n1.0\n5.725369 -2.499145 0.000000\n5.725369 2.499145 0.000000\n4.634482 0.000000 4.188932\nNa Mg C O\n2 1 2 6\ndirect\n0.201075 0.201075 0.201075 Na\n0.798925 0.798925 0.798925 Na\n0.000000 0.000000 0.000000 Mg\n0.590964 0.590964 0.590964 C\n0.409036 0.409036 0.409036 C\n0.699863 0.196650 0.334445 O\n0.334445 0.699863 0.196650 O\n0.196650 0.334445 0.699863 O\n0.300137 0.803350 0.665555 O\n0.803350 0.665555 0.300137 O\n0.665555 0.300137 0.803350 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Na",
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-Na-O",
"density": 2.6361188089605876,
"density_atomic": 0.09176233207947461,
"volume": 119.8748958393188,
"volume_molar": 6.562759057588328,
"formula_full": "Na2 Mg1 C2 O6",
"formula_reduced": "Na2Mg(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -77.20128011,
"energy_per_atom": -7.0182981918181815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.07928011,
"band_gap": 4.4192,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.815000Z",
"spacegroup": 148
},
{
"id": "mp-765597",
"created_at": "2022-09-04T14:43:52.937954Z",
"structure_string": "H4 S8 I4 O32\n1.0\n6.368380 0.000000 0.000000\n0.000000 9.778573 0.000000\n0.000000 3.429719 11.450872\nH S I O\n4 8 4 32\ndirect\n0.195863 0.322919 0.407163 H\n0.304137 0.822919 0.407163 H\n0.695863 0.177081 0.592837 H\n0.804137 0.677081 0.592837 H\n0.108784 0.319919 0.107710 S\n0.391216 0.819919 0.107710 S\n0.525794 0.373422 0.384577 S\n0.974206 0.873422 0.384577 S\n0.025794 0.126578 0.615423 S\n0.474206 0.626578 0.615423 S\n0.608784 0.180081 0.892290 S\n0.891216 0.680081 0.892290 S\n0.589085 0.257228 0.164216 I\n0.910915 0.757228 0.164216 I\n0.089085 0.242772 0.835784 I\n0.410915 0.742772 0.835784 I\n0.010441 0.242884 0.028930 O\n0.212844 0.452075 0.052008 O\n0.489559 0.742884 0.028930 O\n0.280594 0.206743 0.180357 O\n0.287156 0.952075 0.052008 O\n0.948512 0.324678 0.196558 O\n0.219406 0.706743 0.180357 O\n0.551488 0.824678 0.196558 O\n0.576482 0.237887 0.338497 O\n0.636744 0.496179 0.317702 O\n0.286915 0.402546 0.358466 O\n0.923518 0.737887 0.338497 O\n0.059208 0.181628 0.490601 O\n0.863256 0.996179 0.317702 O\n0.213085 0.902546 0.358466 O\n0.559208 0.318372 0.509399 O\n0.440792 0.681628 0.490601 O\n0.786915 0.097454 0.641534 O\n0.136744 0.003821 0.682298 O\n0.940792 0.818372 0.509399 O\n0.076482 0.262113 0.661503 O\n0.713085 0.597454 0.641534 O\n0.363256 0.503821 0.682298 O\n0.423518 0.762113 0.661503 O\n0.448512 0.175322 0.803442 O\n0.780594 0.293257 0.819643 O\n0.051488 0.675322 0.803442 O\n0.712844 0.047925 0.947992 O\n0.719406 0.793257 0.819643 O\n0.510441 0.257116 0.971070 O\n0.787156 0.547925 0.947992 O\n0.989559 0.757116 0.971070 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"H",
"S",
"I",
"O"
],
"chemical_system": "H-I-O-S",
"density": 2.9810351381923206,
"density_atomic": 0.06731288820299879,
"volume": 713.0878095030484,
"volume_molar": 8.946489923057133,
"formula_full": "H4 S8 I4 O32",
"formula_reduced": "HS2IO8",
"formula_anonymous": "ABC2D8",
"energy": -279.32469505,
"energy_per_atom": -5.819264480208333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.34069505,
"band_gap": 2.7665,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.198000Z",
"spacegroup": 14
},
{
"id": "mp-3822",
"created_at": "2022-09-04T14:43:44.906263Z",
"structure_string": "Sr4 C4 O12\n1.0\n5.163186 0.000000 0.000000\n0.000000 6.136911 0.000000\n0.000000 0.000000 8.511269\nSr C O\n4 4 12\ndirect\n0.250000 0.256126 0.416134 Sr\n0.750000 0.743874 0.583866 Sr\n0.250000 0.756126 0.083866 Sr\n0.750000 0.243874 0.916134 Sr\n0.250000 0.417183 0.758219 C\n0.750000 0.582817 0.241781 C\n0.250000 0.917183 0.741781 C\n0.750000 0.082817 0.258219 C\n0.031955 0.915984 0.818566 O\n0.531955 0.084016 0.181434 O\n0.468045 0.415984 0.681434 O\n0.968045 0.584016 0.318566 O\n0.750000 0.091444 0.410627 O\n0.250000 0.908556 0.589373 O\n0.750000 0.591444 0.089373 O\n0.250000 0.408556 0.910627 O\n0.968045 0.084016 0.181434 O\n0.468045 0.915984 0.818566 O\n0.531955 0.584016 0.318566 O\n0.031955 0.415984 0.681434 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"C",
"O"
],
"chemical_system": "C-O-Sr",
"density": 3.6359555093086193,
"density_atomic": 0.07415972035868611,
"volume": 269.6881798268197,
"volume_molar": 8.120500901126503,
"formula_full": "Sr4 C4 O12",
"formula_reduced": "SrCO3",
"formula_anonymous": "ABC3",
"energy": -157.04842055,
"energy_per_atom": -7.8524210275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.80442055,
"band_gap": 4.4416,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.690000Z",
"spacegroup": 62
},
{
"id": "mp-1663521",
"created_at": "2022-09-04T14:43:33.409886Z",
"structure_string": "Li4 Al4 Cr4 O16\n1.0\n-0.000224 2.891728 -0.000124\n-0.000668 -0.000455 10.188212\n9.318684 -0.000698 -0.000636\nLi Al Cr O\n4 4 4 16\ndirect\n0.253615 0.621388 0.091044 Li\n0.747357 0.121370 0.408823 Li\n0.247102 0.878606 0.591071 Li\n0.754019 0.378615 0.908815 Li\n0.256206 0.124554 0.006401 Al\n0.743937 0.624588 0.493580 Al\n0.243866 0.375415 0.506445 Al\n0.756117 0.875416 0.993552 Al\n0.767087 0.155291 0.728298 Cr\n0.232133 0.655321 0.771835 Cr\n0.732242 0.344692 0.228244 Cr\n0.267526 0.844666 0.271798 Cr\n0.254449 0.959716 0.102367 O\n0.745573 0.459721 0.397781 O\n0.245469 0.540290 0.602271 O\n0.754456 0.040234 0.897706 O\n0.268296 0.432011 0.134553 O\n0.731267 0.932021 0.365512 O\n0.231123 0.067894 0.634398 O\n0.768263 0.568083 0.865435 O\n0.758437 0.202914 0.100723 O\n0.241752 0.703016 0.399321 O\n0.741613 0.297068 0.600722 O\n0.258393 0.797118 0.899314 O\n0.762306 0.755213 0.151875 O\n0.237873 0.255184 0.348203 O\n0.737682 0.744851 0.651803 O\n0.261839 0.244742 0.848110 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Al",
"Cr",
"O"
],
"chemical_system": "Al-Cr-Li-O",
"density": 3.627001814781267,
"density_atomic": 0.10198775645546067,
"volume": 274.54275859306654,
"volume_molar": 5.904768346021951,
"formula_full": "Li4 Al4 Cr4 O16",
"formula_reduced": "LiAlCrO4",
"formula_anonymous": "ABCD4",
"energy": -213.19327859,
"energy_per_atom": -7.614045663928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.20527859,
"band_gap": 1.4347999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.397000Z",
"spacegroup": 19
},
{
"id": "mp-774823",
"created_at": "2022-09-04T14:43:37.753343Z",
"structure_string": "Ti4 Mn4 P8 O32\n1.0\n0.030866 -0.000021 5.017476\n10.105883 6.047255 0.067929\n-10.106161 6.047719 -0.067974\nTi Mn P O\n4 4 8 32\ndirect\n0.469577 0.485399 0.264564 Ti\n0.469580 0.985404 0.764574 Ti\n0.530420 0.514600 0.735433 Ti\n0.530423 0.014594 0.235426 Ti\n0.968611 0.761072 0.488934 Mn\n0.031325 0.238932 0.511065 Mn\n0.968735 0.261101 0.988957 Mn\n0.031347 0.738911 0.011068 Mn\n0.446624 0.172499 0.077416 P\n0.446574 0.672500 0.577425 P\n0.553412 0.827500 0.922579 P\n0.553401 0.327498 0.422576 P\n0.889070 0.571677 0.178362 P\n0.889073 0.071682 0.678378 P\n0.110927 0.428325 0.821630 P\n0.110914 0.928317 0.321629 P\n0.642208 0.401524 0.348519 O\n0.642223 0.901527 0.848526 O\n0.357775 0.598473 0.651481 O\n0.357823 0.098474 0.151472 O\n0.745807 0.176037 0.073852 O\n0.745764 0.676027 0.573871 O\n0.254226 0.823977 0.926132 O\n0.254214 0.323969 0.426131 O\n0.185625 0.548709 0.201242 O\n0.185630 0.048719 0.701260 O\n0.814366 0.451286 0.798754 O\n0.814352 0.951277 0.298747 O\n0.135906 0.354331 0.895555 O\n0.135869 0.854314 0.395549 O\n0.864116 0.645674 0.104437 O\n0.864123 0.145684 0.604455 O\n0.310868 0.106928 0.939702 O\n0.310844 0.606925 0.439700 O\n0.310909 0.310234 0.142994 O\n0.310878 0.810234 0.643000 O\n0.689106 0.689762 0.857006 O\n0.689102 0.189763 0.357004 O\n0.689147 0.893068 0.060303 O\n0.689137 0.393070 0.560297 O\n0.735316 0.633369 0.310714 O\n0.735320 0.133378 0.810729 O\n0.735342 0.439301 0.116649 O\n0.735346 0.939304 0.616663 O\n0.264675 0.366631 0.689277 O\n0.264674 0.866623 0.189277 O\n0.264661 0.560702 0.883345 O\n0.264632 0.060695 0.383339 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ti",
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P-Ti",
"density": 3.1706635864589217,
"density_atomic": 0.07826880795881562,
"volume": 613.271126158676,
"volume_molar": 7.694177178690136,
"formula_full": "Ti4 Mn4 P8 O32",
"formula_reduced": "TiMn(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -406.28138245,
"energy_per_atom": -8.464195467708334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.62538245,
"band_gap": 1.7391,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.052000Z",
"spacegroup": 11
}
]
}