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=energy_above_hull&page=12194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12192",
"results": [
{
"id": "mp-570339",
"created_at": "2022-09-04T14:39:27.054751Z",
"structure_string": "Tl8 Cd2 I12\n1.0\n9.404738 0.000000 0.000000\n0.000000 9.404738 0.000000\n0.000000 0.000000 9.964614\nTl Cd I\n8 2 12\ndirect\n0.152178 0.347822 0.250000 Tl\n0.847822 0.652178 0.750000 Tl\n0.152178 0.347822 0.750000 Tl\n0.347822 0.847822 0.250000 Tl\n0.347822 0.847822 0.750000 Tl\n0.847822 0.652178 0.250000 Tl\n0.652178 0.152178 0.250000 Tl\n0.652178 0.152178 0.750000 Tl\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.807102 0.363671 0.500000 I\n0.000000 0.000000 0.289535 I\n0.000000 0.000000 0.710465 I\n0.136329 0.692898 0.000000 I\n0.692898 0.863671 0.000000 I\n0.192898 0.636329 0.500000 I\n0.363671 0.192898 0.500000 I\n0.636329 0.807102 0.500000 I\n0.500000 0.500000 0.210465 I\n0.307102 0.136329 0.000000 I\n0.863671 0.307102 0.000000 I\n0.500000 0.500000 0.789535 I\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tl",
"Cd",
"I"
],
"chemical_system": "Cd-I-Tl",
"density": 6.373296091594524,
"density_atomic": 0.02496139185369515,
"volume": 881.3611087453538,
"volume_molar": 24.12582116933722,
"formula_full": "Tl8 Cd2 I12",
"formula_reduced": "Tl4CdI6",
"formula_anonymous": "AB4C6",
"energy": -57.69661927,
"energy_per_atom": -2.6225736031818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.14861927,
"band_gap": 2.3902000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.546000Z",
"spacegroup": 128
},
{
"id": "mp-1209048",
"created_at": "2022-09-04T14:39:27.058322Z",
"structure_string": "Sc4 B8 Ru10\n1.0\n0.000000 -3.010062 0.000000\n-8.531674 0.000000 -0.003122\n-0.005451 0.000000 -10.100061\nSc B Ru\n4 8 10\ndirect\n0.500000 0.843261 0.180947 Sc\n0.500000 0.156739 0.819053 Sc\n0.500000 0.657459 0.680455 Sc\n0.500000 0.342541 0.319545 Sc\n0.500000 0.965196 0.589574 B\n0.500000 0.034804 0.410426 B\n0.500000 0.851682 0.899525 B\n0.500000 0.148318 0.100475 B\n0.500000 0.647598 0.398561 B\n0.500000 0.352402 0.601439 B\n0.500000 0.466441 0.910154 B\n0.500000 0.533559 0.089846 B\n0.000000 0.659333 0.953041 Ru\n0.000000 0.340667 0.046959 Ru\n0.000000 0.840110 0.451968 Ru\n0.000000 0.159890 0.548032 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.404158 0.761900 Ru\n0.000000 0.595842 0.238100 Ru\n0.000000 0.500000 0.500000 Ru\n0.000000 0.903543 0.738830 Ru\n0.000000 0.096457 0.261170 Ru\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sc",
"B",
"Ru"
],
"chemical_system": "B-Ru-Sc",
"density": 8.175425240830664,
"density_atomic": 0.08481820480492368,
"volume": 259.37827911588744,
"volume_molar": 7.1000568496474665,
"formula_full": "Sc4 B8 Ru10",
"formula_reduced": "Sc2B4Ru5",
"formula_anonymous": "A2B4C5",
"energy": -185.34716312,
"energy_per_atom": -8.424871050909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.34716312,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.498000Z",
"spacegroup": 55
},
{
"id": "mp-1173732",
"created_at": "2022-09-04T14:39:27.058701Z",
"structure_string": "Na6 Sm2 Ti4 Nb4 O24\n1.0\n5.505349 0.000000 0.000000\n0.000000 5.610447 0.000000\n0.000000 0.000000 15.593113\nNa Sm Ti Nb O\n6 2 4 4 24\ndirect\n0.999392 0.984625 0.372157 Na\n0.999392 0.984625 0.877843 Na\n0.500608 0.484625 0.877843 Na\n0.500608 0.484625 0.372157 Na\n0.505237 0.530331 0.625000 Na\n0.994763 0.030331 0.625000 Na\n0.509563 0.549894 0.125000 Sm\n0.990437 0.049894 0.125000 Sm\n0.489849 0.020278 0.253026 Ti\n0.489849 0.020278 0.996974 Ti\n0.010151 0.520278 0.253026 Ti\n0.010151 0.520278 0.996974 Ti\n0.495698 0.018570 0.751847 Nb\n0.495698 0.018570 0.498153 Nb\n0.004302 0.518570 0.498153 Nb\n0.004302 0.518570 0.751847 Nb\n0.081997 0.467759 0.125000 O\n0.067595 0.478018 0.625000 O\n0.206980 0.202762 0.480413 O\n0.206728 0.196804 0.260312 O\n0.206980 0.202762 0.769587 O\n0.206728 0.196804 0.989688 O\n0.293272 0.696804 0.260312 O\n0.293020 0.702762 0.480413 O\n0.293020 0.702762 0.769587 O\n0.293272 0.696804 0.989688 O\n0.418003 0.967759 0.125000 O\n0.432405 0.978018 0.625000 O\n0.567745 0.008299 0.878787 O\n0.567745 0.008299 0.371213 O\n0.709954 0.271543 0.028166 O\n0.709954 0.271543 0.221834 O\n0.707859 0.284118 0.733963 O\n0.707859 0.284118 0.516037 O\n0.790046 0.771543 0.028166 O\n0.790046 0.771543 0.221834 O\n0.792141 0.784118 0.516037 O\n0.792141 0.784118 0.733963 O\n0.932255 0.508299 0.371213 O\n0.932255 0.508299 0.878787 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Sm",
"Ti",
"Nb",
"O"
],
"chemical_system": "Na-Nb-O-Sm-Ti",
"density": 4.77765730839106,
"density_atomic": 0.08305099611074072,
"volume": 481.631790986152,
"volume_molar": 7.251136099523767,
"formula_full": "Na6 Sm2 Ti4 Nb4 O24",
"formula_reduced": "Na3SmTi2Nb2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -333.56935374,
"energy_per_atom": -8.3392338435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.08135374,
"band_gap": 2.4601999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.246000Z",
"spacegroup": 26
},
{
"id": "mp-1035532",
"created_at": "2022-09-04T14:39:27.093040Z",
"structure_string": "Li1 La1 Mg14 O16\n1.0\n8.706538 0.000000 0.000000\n0.000000 8.706538 -0.000000\n0.000000 0.000000 4.376751\nLi La Mg O\n1 1 14 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 La\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.240572 0.500000 Mg\n0.000000 0.759428 0.500000 Mg\n0.500000 0.230218 0.500000 Mg\n0.500000 0.769782 0.500000 Mg\n0.240572 0.000000 0.500000 Mg\n0.230218 0.500000 0.500000 Mg\n0.759428 -0.000000 0.500000 Mg\n0.769782 0.500000 0.500000 Mg\n0.235414 0.235414 0.000000 Mg\n0.235414 0.764586 -0.000000 Mg\n0.764586 0.235414 0.000000 Mg\n0.764586 0.764586 -0.000000 Mg\n0.254917 0.000000 -0.000000 O\n0.231464 0.500000 0.000000 O\n0.745083 -0.000000 0.000000 O\n0.768536 0.500000 0.000000 O\n0.251669 0.251669 0.500000 O\n0.251669 0.748331 0.500000 O\n0.748331 0.251669 0.500000 O\n0.748331 0.748331 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 0.254917 -0.000000 O\n0.000000 0.745083 0.000000 O\n0.500000 0.231464 0.000000 O\n0.500000 0.768536 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"La",
"Mg",
"O"
],
"chemical_system": "La-Li-Mg-O",
"density": 3.714263496871077,
"density_atomic": 0.096451089770905,
"volume": 331.774374722026,
"volume_molar": 6.243724953553207,
"formula_full": "Li1 La1 Mg14 O16",
"formula_reduced": "LiLaMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -203.45229201,
"energy_per_atom": -6.3578841253125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.46029201,
"band_gap": 5.808,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.899000Z",
"spacegroup": 123
},
{
"id": "mp-1094164",
"created_at": "2022-09-04T14:39:27.095198Z",
"structure_string": "La3 Mg3\n1.0\n3.034822 5.262531 0.000000\n-3.034822 5.262531 0.000000\n0.000000 3.530267 5.752033\nLa Mg\n3 3\ndirect\n0.997378 0.319069 0.007560 La\n0.680931 0.002622 0.992440 La\n0.485499 0.514501 0.500000 La\n0.334721 0.665279 0.000000 Mg\n0.169492 0.168022 0.501143 Mg\n0.831978 0.830508 0.498857 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 4.425263260540478,
"density_atomic": 0.03265667731272489,
"volume": 183.72965328172134,
"volume_molar": 18.440763897475364,
"formula_full": "La3 Mg3",
"formula_reduced": "LaMg",
"formula_anonymous": "AB",
"energy": -19.69772974,
"energy_per_atom": -3.2829549566666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.69772974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7244089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.609000Z",
"spacegroup": 5
},
{
"id": "mp-23238",
"created_at": "2022-09-04T14:39:27.012087Z",
"structure_string": "Ta12 I28\n1.0\n7.626139 -8.151650 0.000000\n7.626139 8.151650 0.000000\n0.000000 0.000000 12.922598\nTa I\n12 28\ndirect\n0.905345 0.094655 0.932066 Ta\n0.594655 0.405345 0.432066 Ta\n0.405345 0.594655 0.567934 Ta\n0.094655 0.905345 0.067934 Ta\n0.849862 0.944451 0.105291 Ta\n0.650138 0.555549 0.605291 Ta\n0.555549 0.650138 0.394709 Ta\n0.944451 0.849862 0.894709 Ta\n0.150138 0.055549 0.894709 Ta\n0.349862 0.444451 0.394709 Ta\n0.444451 0.349862 0.605291 Ta\n0.055549 0.150138 0.105291 Ta\n0.626197 0.873803 0.250000 I\n0.873803 0.626197 0.750000 I\n0.373803 0.126197 0.750000 I\n0.126197 0.373803 0.250000 I\n0.671044 0.082332 0.019194 I\n0.828956 0.417668 0.519194 I\n0.417668 0.828956 0.480806 I\n0.082332 0.671044 0.980806 I\n0.328956 0.917668 0.980806 I\n0.171044 0.582332 0.480806 I\n0.582332 0.171044 0.519194 I\n0.917668 0.328956 0.019194 I\n0.256242 0.256242 0.000000 I\n0.243758 0.243758 0.500000 I\n0.743758 0.743758 0.000000 I\n0.756242 0.756242 0.500000 I\n0.881137 0.118863 0.262731 I\n0.618863 0.381137 0.762731 I\n0.381137 0.618863 0.237269 I\n0.118863 0.881137 0.737269 I\n0.713122 0.531070 0.266529 I\n0.786878 0.968930 0.766529 I\n0.968930 0.786878 0.233471 I\n0.531070 0.713122 0.733471 I\n0.286878 0.468930 0.733471 I\n0.213122 0.031070 0.233471 I\n0.031070 0.213122 0.766529 I\n0.468930 0.286878 0.266529 I\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ta",
"I"
],
"chemical_system": "I-Ta",
"density": 5.916593574267447,
"density_atomic": 0.024896019759277948,
"volume": 1606.6825294470327,
"volume_molar": 24.189170872407193,
"formula_full": "Ta12 I28",
"formula_reduced": "Ta3I7",
"formula_anonymous": "A3B7",
"energy": -214.62064373,
"energy_per_atom": -5.36551609325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.00864373,
"band_gap": 0.8864000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002755,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.559000Z",
"spacegroup": 64
},
{
"id": "mp-530754",
"created_at": "2022-09-04T14:39:27.013042Z",
"structure_string": "Mg5 Al34 O56\n1.0\n2.873521 4.926259 0.000000\n-2.873521 4.926259 0.000000\n0.000000 3.021194 32.682625\nMg Al O\n5 34 56\ndirect\n0.514577 0.514577 0.437660 Mg\n0.802650 0.802650 0.585791 Mg\n0.087717 0.087717 0.732609 Mg\n0.374000 0.374000 0.880197 Mg\n0.484881 0.484881 0.546357 Mg\n0.663752 0.663752 0.028160 Al\n0.145957 0.639153 0.076770 Al\n0.018327 0.018327 0.010353 Al\n0.934298 0.934298 0.160098 Al\n0.639153 0.145957 0.076770 Al\n0.430014 0.926371 0.213210 Al\n0.276668 0.276668 0.144160 Al\n0.220108 0.220108 0.298252 Al\n0.926371 0.430014 0.213210 Al\n0.707288 0.215362 0.351987 Al\n0.571764 0.571764 0.283210 Al\n0.637373 0.637373 0.128277 Al\n0.998098 0.998098 0.495997 Al\n0.215362 0.707288 0.351987 Al\n0.998676 0.503667 0.495692 Al\n0.850091 0.850091 0.422787 Al\n0.918417 0.918417 0.267926 Al\n0.282577 0.282577 0.641265 Al\n0.503667 0.998676 0.495692 Al\n0.282081 0.792654 0.641197 Al\n0.143902 0.143902 0.567443 Al\n0.199908 0.199908 0.405457 Al\n0.567856 0.567856 0.787829 Al\n0.792654 0.282081 0.641197 Al\n0.427928 0.427928 0.716159 Al\n0.567460 0.077932 0.787746 Al\n0.855937 0.855937 0.933311 Al\n0.077932 0.567460 0.787746 Al\n0.854269 0.364697 0.933166 Al\n0.714050 0.714050 0.862109 Al\n0.768318 0.768318 0.697414 Al\n0.364697 0.854269 0.933166 Al\n0.054511 0.054511 0.842472 Al\n0.349302 0.349302 0.987290 Al\n0.318010 0.808157 0.033374 O\n0.955805 0.955805 0.103307 O\n0.808157 0.318010 0.033374 O\n0.841043 0.841043 0.033811 O\n0.583999 0.092526 0.174826 O\n0.463688 0.463688 0.105490 O\n0.238078 0.238078 0.243772 O\n0.473923 0.976284 0.105335 O\n0.092526 0.583999 0.174826 O\n0.336199 0.336199 0.039043 O\n0.976284 0.473923 0.105335 O\n0.107946 0.107946 0.176960 O\n0.874157 0.376536 0.317170 O\n0.746385 0.746385 0.247987 O\n0.761964 0.267791 0.249722 O\n0.522884 0.522884 0.380681 O\n0.376536 0.874157 0.317170 O\n0.614977 0.614977 0.181702 O\n0.267791 0.761964 0.249722 O\n0.390050 0.390050 0.318178 O\n0.149999 0.691241 0.466860 O\n0.025407 0.025407 0.392294 O\n0.821113 0.821113 0.528630 O\n0.691241 0.149999 0.466860 O\n0.048088 0.548522 0.394999 O\n0.898623 0.898623 0.323368 O\n0.548522 0.048088 0.394999 O\n0.689496 0.689496 0.465478 O\n0.431374 0.978488 0.610307 O\n0.301650 0.301650 0.533644 O\n0.108844 0.108844 0.673619 O\n0.978488 0.431374 0.610307 O\n0.175794 0.175794 0.466307 O\n0.301272 0.861442 0.533639 O\n0.861442 0.301272 0.533639 O\n0.977651 0.977651 0.610244 O\n0.713028 0.266870 0.754290 O\n0.596686 0.596686 0.680528 O\n0.596875 0.126457 0.680421 O\n0.461110 0.461110 0.615779 O\n0.394356 0.394356 0.818791 O\n0.266870 0.713028 0.754290 O\n0.126457 0.596875 0.680421 O\n0.265992 0.265992 0.754130 O\n0.996627 0.555288 0.897049 O\n0.882508 0.882508 0.822304 O\n0.683277 0.683277 0.963307 O\n0.882143 0.416201 0.822153 O\n0.555288 0.996627 0.897049 O\n0.748721 0.748721 0.755559 O\n0.555983 0.555983 0.896752 O\n0.416201 0.882143 0.822153 O\n0.173622 0.173622 0.963801 O\n0.177709 0.692763 0.960812 O\n0.037634 0.037634 0.897682 O\n0.692763 0.177709 0.960812 O\n",
"nsites": 95,
"nelements": 3,
"elements": [
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O",
"density": 3.4723295314528415,
"density_atomic": 0.10267035462442112,
"volume": 925.2914373143049,
"volume_molar": 5.865510820557326,
"formula_full": "Mg5 Al34 O56",
"formula_reduced": "Mg5Al34O56",
"formula_anonymous": "A5B34C56",
"energy": -723.78672247,
"energy_per_atom": -7.618807604947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -685.31472247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8275582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.909000Z",
"spacegroup": 8
},
{
"id": "mp-1076393",
"created_at": "2022-09-04T14:39:27.021318Z",
"structure_string": "Sm4 Cu4 O10\n1.0\n-2.631318 2.785602 7.812219\n2.631318 -2.785602 7.812219\n2.631318 2.785602 -7.812219\nSm Cu O\n4 4 10\ndirect\n0.903385 0.388170 0.518942 Sm\n0.096615 0.615557 0.484786 Sm\n0.369229 0.888170 0.484786 Sm\n0.630771 0.115557 0.518942 Sm\n0.000000 0.011877 0.011877 Cu\n0.500000 0.511877 0.011877 Cu\n0.715908 0.728847 0.944755 Cu\n0.284092 0.228847 0.012938 Cu\n0.274328 0.273601 0.511712 O\n0.725672 0.237385 0.999273 O\n0.261889 0.773601 0.999273 O\n0.738111 0.737385 0.511712 O\n0.940219 0.907058 0.116715 O\n0.059781 0.176496 0.966839 O\n0.290343 0.407058 0.966839 O\n0.709657 0.676496 0.116715 O\n0.662267 0.325009 0.487276 O\n0.337733 0.825009 0.662743 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sm",
"Cu",
"O"
],
"chemical_system": "Cu-O-Sm",
"density": 7.362964116342347,
"density_atomic": 0.07858609378976993,
"volume": 229.0481576569108,
"volume_molar": 7.663112479047715,
"formula_full": "Sm4 Cu4 O10",
"formula_reduced": "Sm2Cu2O5",
"formula_anonymous": "A2B2C5",
"energy": -128.50350633,
"energy_per_atom": -7.139083684999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.63350633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0613493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.165000Z",
"spacegroup": 46
},
{
"id": "mp-1105871",
"created_at": "2022-09-04T14:39:27.025281Z",
"structure_string": "Lu10 Pb6\n1.0\n0.000000 0.000000 -6.502588\n-4.434212 -7.680281 0.000000\n-4.431709 7.678835 0.000000\nLu Pb\n10 6\ndirect\n0.750015 0.236389 0.000000 Lu\n0.750001 0.763645 0.763602 Lu\n0.750001 0.000044 0.236398 Lu\n0.250015 0.763611 0.000000 Lu\n0.250001 0.236355 0.236398 Lu\n0.250001 0.999956 0.763602 Lu\n0.499995 0.333310 0.666687 Lu\n0.499995 0.666623 0.333313 Lu\n0.999995 0.666690 0.333313 Lu\n0.999995 0.333377 0.666687 Lu\n0.749987 0.605050 0.000000 Pb\n0.750003 0.394939 0.394994 Pb\n0.750003 0.999946 0.605006 Pb\n0.249987 0.394950 0.000000 Pb\n0.250003 0.605061 0.605006 Pb\n0.250003 0.000054 0.394994 Pb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Lu",
"Pb"
],
"chemical_system": "Lu-Pb",
"density": 11.225110937028436,
"density_atomic": 0.03613879554154324,
"volume": 442.7375002469921,
"volume_molar": 16.663922163862008,
"formula_full": "Lu10 Pb6",
"formula_reduced": "Lu5Pb3",
"formula_anonymous": "A3B5",
"energy": -74.91349583,
"energy_per_atom": -4.682093489375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.91349583,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010488,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.673000Z",
"spacegroup": 193
},
{
"id": "mp-866036",
"created_at": "2022-09-04T14:39:27.028676Z",
"structure_string": "Eu1 Ru1 O3\n1.0\n3.983635 -0.000221 -0.000202\n-0.000221 3.985097 0.000022\n-0.000202 0.000023 3.985313\nEu Ru O\n1 1 3\ndirect\n0.000012 0.000001 0.999996 Eu\n0.500001 0.499996 0.500002 Ru\n0.500000 0.500014 0.000000 O\n0.499992 0.999998 0.499999 O\n0.000001 0.499997 0.500009 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"Ru",
"O"
],
"chemical_system": "Eu-O-Ru",
"density": 7.900983963296029,
"density_atomic": 0.07902948187256095,
"volume": 63.26752854159861,
"volume_molar": 7.620119248296487,
"formula_full": "Eu1 Ru1 O3",
"formula_reduced": "EuRuO3",
"formula_anonymous": "ABC3",
"energy": -45.20803187,
"energy_per_atom": -9.041606374,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.14703187,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8912378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.350000Z",
"spacegroup": 221
},
{
"id": "mp-1192226",
"created_at": "2022-09-04T14:39:27.030019Z",
"structure_string": "Ca4 B4 H4 O12\n1.0\n-3.140818 0.000000 1.755584\n-3.175823 0.000000 -6.955558\n0.000000 -9.585916 0.000000\nCa B H O\n4 4 4 12\ndirect\n0.709140 0.791075 0.992692 Ca\n0.790860 0.708925 0.492692 Ca\n0.290860 0.208925 0.007308 Ca\n0.209140 0.291075 0.507308 Ca\n0.780970 0.078017 0.735937 B\n0.719030 0.421983 0.235937 B\n0.219030 0.921983 0.264063 B\n0.280970 0.578017 0.764063 B\n0.048903 0.856056 0.736026 H\n0.451097 0.643944 0.236026 H\n0.951097 0.143944 0.263974 H\n0.548903 0.356056 0.763974 H\n0.761207 0.075375 0.879579 O\n0.738793 0.424625 0.379579 O\n0.238793 0.924625 0.120421 O\n0.261207 0.575375 0.620421 O\n0.686124 0.214328 0.654559 O\n0.813876 0.285672 0.154559 O\n0.313876 0.785672 0.345441 O\n0.186124 0.714328 0.845441 O\n0.929436 0.935216 0.665879 O\n0.570564 0.564784 0.165879 O\n0.070564 0.064784 0.334121 O\n0.429436 0.435216 0.834121 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O",
"density": 2.524222186553994,
"density_atomic": 0.0913030683306296,
"volume": 262.86082646303225,
"volume_molar": 6.595770405209638,
"formula_full": "Ca4 B4 H4 O12",
"formula_reduced": "CaBHO3",
"formula_anonymous": "ABCD3",
"energy": -173.90721244,
"energy_per_atom": -7.2461338516666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.66321244,
"band_gap": 4.963699999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.130000Z",
"spacegroup": 14
},
{
"id": "mp-1221954",
"created_at": "2022-09-04T14:39:27.044366Z",
"structure_string": "Mg1 Ti2 Zn1 O6\n1.0\n4.913032 -2.556902 0.000000\n4.913032 2.556902 0.000000\n3.582337 0.000000 4.224038\nMg Ti Zn O\n1 2 1 6\ndirect\n0.356272 0.356272 0.356272 Mg\n0.144599 0.144599 0.144599 Ti\n0.854290 0.854290 0.854290 Ti\n0.639830 0.639830 0.639830 Zn\n0.953587 0.223909 0.563238 O\n0.223909 0.563238 0.953587 O\n0.563238 0.953587 0.223909 O\n0.052249 0.774659 0.437368 O\n0.774659 0.437368 0.052249 O\n0.437368 0.052249 0.774659 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Zn",
"O"
],
"chemical_system": "Mg-O-Ti-Zn",
"density": 4.403725310887476,
"density_atomic": 0.09422768298002675,
"volume": 106.12592482104945,
"volume_molar": 6.391052575575376,
"formula_full": "Mg1 Ti2 Zn1 O6",
"formula_reduced": "MgTi2ZnO6",
"formula_anonymous": "ABC2D6",
"energy": -79.16849485,
"energy_per_atom": -7.916849485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.04649485,
"band_gap": 3.1876999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.89e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.814000Z",
"spacegroup": 146
}
]
}