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=id&page=10410",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=10408",
"results": [
{
"id": "mp-756534",
"created_at": "2022-09-04T14:47:22.535783Z",
"structure_string": "Li4 Mn5 Ni3 O16\n1.0\n2.874245 5.046803 0.000000\n-2.874245 5.046803 0.000000\n0.000000 0.308735 9.363480\nLi Mn Ni O\n4 5 3 16\ndirect\n0.663100 0.663100 0.103001 Li\n0.994148 0.994148 0.009037 Li\n0.001402 0.001402 0.503352 Li\n0.333128 0.333128 0.600779 Li\n0.339054 0.831703 0.786421 Mn\n0.671533 0.671533 0.512902 Mn\n0.831703 0.339054 0.786421 Mn\n0.172564 0.172564 0.284931 Mn\n0.337313 0.337313 0.016914 Mn\n0.829742 0.829742 0.788093 Ni\n0.168994 0.662017 0.288445 Ni\n0.662017 0.168994 0.288445 Ni\n0.341854 0.841024 0.402273 O\n0.519149 0.519149 0.662774 O\n0.657987 0.657987 0.894106 O\n0.005157 0.005157 0.692646 O\n0.003784 0.003784 0.198800 O\n0.841024 0.341854 0.402273 O\n0.508674 0.961277 0.653807 O\n0.961277 0.508674 0.653807 O\n0.162996 0.162996 0.897919 O\n0.837244 0.837244 0.406784 O\n0.035169 0.471935 0.152598 O\n0.471935 0.035169 0.152598 O\n0.330784 0.330784 0.389591 O\n0.174660 0.666950 0.904278 O\n0.476339 0.476339 0.154882 O\n0.666950 0.174660 0.904278 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.490018763582517,
"density_atomic": 0.1030743515745737,
"volume": 271.64856797320874,
"volume_molar": 5.842521119953896,
"formula_full": "Li4 Mn5 Ni3 O16",
"formula_reduced": "Li4Mn5Ni3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -199.48466775,
"energy_per_atom": -7.124452419642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.52966775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9608111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.704000Z",
"spacegroup": 8
},
{
"id": "mp-756535",
"created_at": "2022-09-04T14:43:20.883888Z",
"structure_string": "Li2 Fe2 F8\n1.0\n2.910472 -4.326927 0.000000\n2.910472 4.326927 0.000000\n0.000000 0.000000 6.431420\nLi Fe F\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.352878 0.647122 0.750000 Fe\n0.647122 0.352878 0.250000 Fe\n0.226327 0.261250 0.750000 F\n0.261250 0.226327 0.250000 F\n0.228990 0.771010 0.519577 F\n0.771010 0.228990 0.019577 F\n0.771010 0.228990 0.480423 F\n0.228990 0.771010 0.980423 F\n0.773673 0.738750 0.250000 F\n0.738750 0.773673 0.750000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.8452792934627245,
"density_atomic": 0.07408007012108014,
"volume": 161.98688770659376,
"volume_molar": 8.12923199202851,
"formula_full": "Li2 Fe2 F8",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -68.75189209,
"energy_per_atom": -5.729324340833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.54389209,
"band_gap": 4.077500000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.998438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.069000Z",
"spacegroup": 63
},
{
"id": "mp-756536",
"created_at": "2022-09-04T14:44:25.949122Z",
"structure_string": "Li4 Ti6 Mn2 O16\n1.0\n-2.988194 1.725310 4.879865\n2.988273 -5.175971 0.000064\n9.323683 5.383163 0.146646\nLi Ti Mn O\n4 6 2 16\ndirect\n0.116609 0.058248 0.174852 Li\n0.116510 0.558283 0.674862 Li\n0.883467 0.441687 0.325173 Li\n0.883382 0.941722 0.825204 Li\n0.500145 0.000246 0.499872 Ti\n0.499880 0.499793 0.999837 Ti\n0.499993 0.500149 0.500107 Ti\n0.500409 0.000097 0.000134 Ti\n0.000159 0.999840 0.500068 Ti\n0.000287 0.500202 0.000063 Ti\n0.500197 0.750080 0.250067 Mn\n0.499919 0.249956 0.750012 Mn\n0.263115 0.131517 0.394708 O\n0.263080 0.631520 0.894690 O\n0.736764 0.368353 0.105274 O\n0.736792 0.868358 0.605282 O\n0.708717 0.354340 0.604265 O\n0.708782 0.854458 0.104235 O\n0.249788 0.895510 0.604272 O\n0.249796 0.395488 0.104248 O\n0.249787 0.354407 0.604238 O\n0.249835 0.854287 0.104270 O\n0.749956 0.145595 0.895664 O\n0.750173 0.645614 0.395759 O\n0.750047 0.604518 0.895708 O\n0.750014 0.104470 0.395706 O\n0.291145 0.145649 0.895722 O\n0.291250 0.645613 0.395707 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.5832273269067247,
"density_atomic": 0.08874482204348139,
"volume": 315.5113656803676,
"volume_molar": 6.785906626810738,
"formula_full": "Li4 Ti6 Mn2 O16",
"formula_reduced": "Li2Ti3MnO8",
"formula_anonymous": "AB2C3D8",
"energy": -237.77497461,
"energy_per_atom": -8.49196337892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.44697461,
"band_gap": 0.6227,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.271000Z",
"spacegroup": 166
},
{
"id": "mp-756537",
"created_at": "2022-09-04T14:40:30.179107Z",
"structure_string": "Li4 Ni3 W1 O8\n1.0\n10.318300 -0.055699 -0.034321\n8.594216 5.710457 -0.034316\n13.753510 4.112232 2.515332\nLi Ni W O\n4 3 1 8\ndirect\n0.000001 0.000000 0.499999 Li\n0.999997 0.499999 0.500002 Li\n0.500002 0.000004 0.499996 Li\n0.499996 0.500002 0.500001 Li\n0.999998 0.499996 0.000005 Ni\n0.500002 0.000002 0.999997 Ni\n0.500003 0.499998 0.999999 Ni\n0.000004 0.999999 0.999998 W\n0.999990 0.999993 0.260279 O\n0.999980 0.538147 0.229579 O\n0.538151 0.999978 0.229579 O\n0.000003 0.000013 0.739723 O\n0.461837 0.461830 0.305886 O\n0.000019 0.461852 0.770421 O\n0.461849 0.000019 0.770423 O\n0.538169 0.538168 0.694112 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ni",
"W",
"O"
],
"chemical_system": "Li-Ni-O-W",
"density": 5.619618724367212,
"density_atomic": 0.1050020923461084,
"volume": 152.37791593010093,
"volume_molar": 5.735257865290713,
"formula_full": "Li4 Ni3 W1 O8",
"formula_reduced": "Li4Ni3WO8",
"formula_anonymous": "AB3C4D8",
"energy": -107.37382225,
"energy_per_atom": -6.710863890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.81682225,
"band_gap": 2.0751,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.559000Z",
"spacegroup": 166
},
{
"id": "mp-756538",
"created_at": "2022-09-04T14:45:18.777906Z",
"structure_string": "Li6 Mn6 O16\n1.0\n2.894379 -5.013212 0.000000\n2.894379 5.013212 0.000000\n0.000000 0.000000 9.945008\nLi Mn O\n6 6 16\ndirect\n0.333333 0.666667 0.504595 Li\n0.333333 0.666667 0.889791 Li\n0.000000 0.000000 0.997376 Li\n0.000000 0.000000 0.497376 Li\n0.666667 0.333333 0.004595 Li\n0.666667 0.333333 0.389791 Li\n0.167462 0.832538 0.214053 Mn\n0.167462 0.334923 0.214053 Mn\n0.665077 0.832538 0.214053 Mn\n0.334923 0.167462 0.714053 Mn\n0.832538 0.665077 0.714053 Mn\n0.832538 0.167462 0.714053 Mn\n0.155226 0.844774 0.611725 O\n0.030774 0.515387 0.320464 O\n0.333333 0.666667 0.109103 O\n0.000000 0.000000 0.314315 O\n0.000000 0.000000 0.814315 O\n0.155226 0.310451 0.611725 O\n0.484613 0.969226 0.320464 O\n0.484613 0.515387 0.320464 O\n0.310451 0.155226 0.111725 O\n0.689549 0.844774 0.611725 O\n0.515387 0.484613 0.820464 O\n0.515387 0.030774 0.820464 O\n0.666667 0.333333 0.609103 O\n0.844774 0.689549 0.111725 O\n0.969226 0.484613 0.820464 O\n0.844774 0.155226 0.111725 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.609053524459415,
"density_atomic": 0.09701780168505716,
"volume": 288.60682796024025,
"volume_molar": 6.207253365263109,
"formula_full": "Li6 Mn6 O16",
"formula_reduced": "Li3Mn3O8",
"formula_anonymous": "A3B3C8",
"energy": -199.67653863,
"energy_per_atom": -7.131304951071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.67653863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9994795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.020000Z",
"spacegroup": 186
},
{
"id": "mp-756539",
"created_at": "2022-09-04T14:47:09.077494Z",
"structure_string": "Cd4 Fe8 O16\n1.0\n2.988166 0.000000 0.000000\n0.000000 9.310643 0.000000\n0.000000 0.000000 10.716366\nCd Fe O\n4 8 16\ndirect\n0.000000 0.495661 0.155392 Cd\n0.000000 0.992171 0.343286 Cd\n0.500000 0.504339 0.655392 Cd\n0.500000 0.007829 0.843286 Cd\n0.500000 0.166248 0.102506 Fe\n0.000000 0.818095 0.112188 Fe\n0.000000 0.312138 0.383823 Fe\n0.500000 0.664498 0.397106 Fe\n0.000000 0.833752 0.602506 Fe\n0.500000 0.181905 0.612188 Fe\n0.500000 0.687862 0.883823 Fe\n0.000000 0.335502 0.897106 Fe\n0.500000 0.357658 0.033018 O\n0.500000 0.664985 0.069902 O\n0.500000 0.968156 0.157472 O\n0.000000 0.217674 0.210656 O\n0.000000 0.737145 0.285235 O\n0.500000 0.459040 0.335911 O\n0.500000 0.160866 0.427858 O\n0.500000 0.865227 0.485965 O\n0.000000 0.642342 0.533018 O\n0.000000 0.335015 0.569902 O\n0.000000 0.031844 0.657472 O\n0.500000 0.782326 0.710656 O\n0.500000 0.262855 0.785235 O\n0.000000 0.540960 0.835911 O\n0.000000 0.839134 0.927858 O\n0.000000 0.134773 0.985965 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cd",
"Fe",
"O"
],
"chemical_system": "Cd-Fe-O",
"density": 6.4182747496308155,
"density_atomic": 0.09391308320967692,
"volume": 298.1480220118558,
"volume_molar": 6.412461985253478,
"formula_full": "Cd4 Fe8 O16",
"formula_reduced": "Cd(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -192.4920688,
"energy_per_atom": -6.874716742857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.4520688,
"band_gap": 0.8619000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9990861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.471000Z",
"spacegroup": 31
},
{
"id": "mp-756540",
"created_at": "2022-09-04T14:46:58.740260Z",
"structure_string": "Li3 Ti4 Mn1 O12\n1.0\n5.033171 0.000000 0.000000\n-0.012144 5.456739 0.000000\n-0.006970 -0.773477 7.413584\nLi Ti Mn O\n3 4 1 12\ndirect\n0.499720 0.063671 0.209055 Li\n0.997391 0.578066 0.220743 Li\n0.498325 0.056446 0.719212 Li\n0.006689 0.008156 0.013299 Ti\n0.491753 0.480569 0.490071 Ti\n0.986928 0.012290 0.491887 Ti\n0.520217 0.492643 0.009836 Ti\n0.000610 0.609575 0.700550 Mn\n0.291490 0.768769 0.591172 O\n0.121824 0.960219 0.263307 O\n0.321130 0.152396 0.955862 O\n0.174275 0.304823 0.595454 O\n0.808373 0.281743 0.080551 O\n0.375461 0.468914 0.260355 O\n0.667495 0.467515 0.764024 O\n0.177905 0.639339 0.929171 O\n0.824628 0.651877 0.471284 O\n0.694655 0.774812 0.082047 O\n0.877729 0.936694 0.762898 O\n0.663402 0.150683 0.459619 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.745144307682676,
"density_atomic": 0.09822610331253702,
"volume": 203.6118641127782,
"volume_molar": 6.130896530465715,
"formula_full": "Li3 Ti4 Mn1 O12",
"formula_reduced": "Li3Ti4MnO12",
"formula_anonymous": "AB3C4D12",
"energy": -162.23798161000002,
"energy_per_atom": -8.1118990805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.32598161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.36e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.957000Z",
"spacegroup": 1
},
{
"id": "mp-756541",
"created_at": "2022-09-04T14:41:46.191168Z",
"structure_string": "K12 Y2 O8\n1.0\n4.697633 -8.136540 0.000000\n4.697633 8.136540 0.000000\n0.000000 0.000000 6.714661\nK Y O\n12 2 8\ndirect\n0.132207 0.867793 0.995103 K\n0.083847 0.541923 0.313746 K\n0.458077 0.916153 0.313746 K\n0.132207 0.264413 0.995103 K\n0.458077 0.541923 0.313746 K\n0.264413 0.132207 0.495103 K\n0.735587 0.867793 0.995103 K\n0.541923 0.458077 0.813746 K\n0.541923 0.083847 0.813746 K\n0.867793 0.735587 0.495103 K\n0.916153 0.458077 0.813746 K\n0.867793 0.132207 0.495103 K\n0.333333 0.666667 0.730822 Y\n0.666667 0.333333 0.230822 Y\n0.209448 0.790552 0.611697 O\n0.333333 0.666667 0.053652 O\n0.209448 0.418896 0.611697 O\n0.581104 0.790552 0.611697 O\n0.418896 0.209448 0.111697 O\n0.790552 0.581104 0.111697 O\n0.666667 0.333333 0.553652 O\n0.790552 0.209448 0.111697 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"K",
"Y",
"O"
],
"chemical_system": "K-O-Y",
"density": 2.5070921612865353,
"density_atomic": 0.04285976101172208,
"volume": 513.3019755752496,
"volume_molar": 14.05080340591016,
"formula_full": "K12 Y2 O8",
"formula_reduced": "K6YO4",
"formula_anonymous": "AB4C6",
"energy": -103.81503071,
"energy_per_atom": -4.718865032272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.31903071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.239000Z",
"spacegroup": 186
},
{
"id": "mp-756542",
"created_at": "2022-09-04T14:40:53.127555Z",
"structure_string": "Mn2 V2 O8\n1.0\n-2.911575 2.987134 4.223529\n2.911575 -2.987134 4.223529\n2.911575 2.987134 -4.223529\nMn V O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.132032 0.882032 0.250000 V\n0.867968 0.117968 0.750000 V\n0.245306 0.271123 0.525817 O\n0.245306 0.719488 0.974183 O\n0.761834 0.235628 0.526206 O\n0.209421 0.235628 0.973794 O\n0.238166 0.764372 0.473794 O\n0.790579 0.764372 0.026206 O\n0.754694 0.728877 0.474183 O\n0.754694 0.280512 0.025817 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"V",
"O"
],
"chemical_system": "Mn-O-V",
"density": 3.839687571315276,
"density_atomic": 0.0816701000133031,
"volume": 146.93259831989113,
"volume_molar": 7.373739910957699,
"formula_full": "Mn2 V2 O8",
"formula_reduced": "MnVO4",
"formula_anonymous": "ABC4",
"energy": -101.55114115,
"energy_per_atom": -8.462595095833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.31914115,
"band_gap": 0.2563999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000574,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.528000Z",
"spacegroup": 74
},
{
"id": "mp-756543",
"created_at": "2022-09-04T14:46:34.025979Z",
"structure_string": "Li4 Fe1 Co5 O12\n1.0\n2.468819 4.288660 0.002354\n-2.455079 4.268471 0.003528\n-0.002420 0.006878 9.962026\nLi Fe Co O\n4 1 5 12\ndirect\n0.153946 0.511157 0.748486 Li\n0.341549 0.497168 0.250922 Li\n0.653888 0.508395 0.749071 Li\n0.840612 0.498950 0.249790 Li\n0.003246 0.999187 0.000191 Fe\n0.164757 0.668805 0.499232 Co\n0.668669 0.667667 0.000037 Co\n0.337576 0.329158 0.999728 Co\n0.836361 0.325369 0.499860 Co\n0.499301 0.999533 0.499534 Co\n0.010429 0.646395 0.105857 O\n0.346486 0.648095 0.894333 O\n0.163558 0.335942 0.398811 O\n0.507144 0.656754 0.398955 O\n0.497849 0.336539 0.600449 O\n0.164587 0.002228 0.595842 O\n0.834370 0.657448 0.600008 O\n0.658565 0.349799 0.105773 O\n0.338366 0.998549 0.098596 O\n0.995221 0.351150 0.893778 O\n0.668748 0.997783 0.901472 O\n0.830345 0.004517 0.403322 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.512072982235104,
"density_atomic": 0.10482644750734249,
"volume": 209.87070079293707,
"volume_molar": 5.744867734431411,
"formula_full": "Li4 Fe1 Co5 O12",
"formula_reduced": "Li4FeCo5O12",
"formula_anonymous": "AB4C5D12",
"energy": -145.41755585,
"energy_per_atom": -6.609888902272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.72755585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.012762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.093000Z",
"spacegroup": 12
},
{
"id": "mp-756544",
"created_at": "2022-09-04T14:41:32.178961Z",
"structure_string": "Li4 La4 O8\n1.0\n6.219589 0.000000 0.000000\n0.000000 6.738397 0.000000\n0.000000 3.650751 5.958186\nLi La O\n4 4 8\ndirect\n0.170011 0.681308 0.602788 Li\n0.670011 0.318692 0.897212 Li\n0.329989 0.681308 0.102788 Li\n0.829989 0.318692 0.397212 Li\n0.861198 0.778908 0.959077 La\n0.638802 0.778908 0.459077 La\n0.361198 0.221092 0.540923 La\n0.138802 0.221092 0.040923 La\n0.195866 0.966791 0.890451 O\n0.304134 0.966791 0.390451 O\n0.900271 0.554917 0.762890 O\n0.400271 0.445083 0.737110 O\n0.599729 0.554917 0.262890 O\n0.099729 0.445083 0.237110 O\n0.695866 0.033209 0.609549 O\n0.804134 0.033209 0.109549 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"La",
"O"
],
"chemical_system": "La-Li-O",
"density": 4.7306309637195225,
"density_atomic": 0.06407485688425325,
"volume": 249.70793191006078,
"volume_molar": 9.398601967818012,
"formula_full": "Li4 La4 O8",
"formula_reduced": "LiLaO2",
"formula_anonymous": "ABC2",
"energy": -117.86050646,
"energy_per_atom": -7.36628165375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.36450646,
"band_gap": 3.6258,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.62e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.323000Z",
"spacegroup": 14
},
{
"id": "mp-756545",
"created_at": "2022-09-04T14:40:35.557267Z",
"structure_string": "Er4 Zr4 O14\n1.0\n0.000000 5.270874 5.270874\n5.270874 0.000000 5.270874\n5.270874 5.270874 0.000000\nEr Zr O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Er\n0.125000 0.625000 0.125000 Er\n0.125000 0.125000 0.125000 Er\n0.125000 0.125000 0.625000 Er\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.125000 0.625000 0.625000 Zr\n0.282291 0.717709 0.282291 O\n0.250000 0.250000 0.250000 O\n0.532291 0.967709 0.532291 O\n0.282291 0.282291 0.717709 O\n0.282291 0.717709 0.717709 O\n0.532291 0.532291 0.967709 O\n0.532291 0.967709 0.967709 O\n0.717709 0.717709 0.282291 O\n0.717709 0.282291 0.282291 O\n0.967709 0.532291 0.532291 O\n0.967709 0.967709 0.532291 O\n0.717709 0.282291 0.717709 O\n0.967709 0.532291 0.967709 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Er",
"Zr",
"O"
],
"chemical_system": "Er-O-Zr",
"density": 7.13223202548542,
"density_atomic": 0.07511813233462793,
"volume": 292.8720312426944,
"volume_molar": 8.01689362186647,
"formula_full": "Er4 Zr4 O14",
"formula_reduced": "Er2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy": -206.6648082,
"energy_per_atom": -9.393854918181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.0468082,
"band_gap": 2.3925000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.642000Z",
"spacegroup": 227
}
]
}