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_gap_direct&page=11530",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=11528",
"results": [
{
"id": "mp-1027729",
"created_at": "2022-09-04T14:41:10.851238Z",
"structure_string": "Mo3 W1 Se6 S2\n1.0\n1.643187 -2.846083 0.000000\n1.643187 2.846083 0.000000\n0.000000 0.000000 37.335402\nMo W Se S\n3 1 6 2\ndirect\n0.000000 0.000000 0.093904 Mo\n0.333333 0.666667 0.281796 Mo\n0.333333 0.666667 0.657539 Mo\n0.000000 0.000000 0.469659 W\n0.000000 0.000000 0.326982 Se\n0.000000 0.000000 0.702713 Se\n0.333333 0.666667 0.048743 Se\n0.333333 0.666667 0.139093 Se\n0.000000 0.000000 0.236639 Se\n0.000000 0.000000 0.612350 Se\n0.333333 0.666667 0.428385 S\n0.333333 0.666667 0.510945 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.80055612438082,
"density_atomic": 0.03436337938759872,
"volume": 349.2089606393787,
"volume_molar": 17.52487929686365,
"formula_full": "Mo3 W1 Se6 S2",
"formula_reduced": "Mo3W(Se3S)2",
"formula_anonymous": "AB2C3D6",
"energy": -86.96276155999999,
"energy_per_atom": -7.2468967966666655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.12476156,
"band_gap": 0.8275000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.648000Z",
"spacegroup": 156
},
{
"id": "mp-1520897",
"created_at": "2022-09-04T14:41:03.158923Z",
"structure_string": "Sr2 Cr1 Bi1 O6\n1.0\n-0.000000 -4.091960 -4.091960\n4.091960 -0.000000 -4.091960\n4.091960 -4.091960 -0.000000\nSr Cr Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Cr\n0.000000 -0.000000 -0.000000 Bi\n0.744794 0.255206 0.255206 O\n0.255206 0.744794 0.744794 O\n0.744794 0.255206 0.744794 O\n0.255206 0.744794 0.255206 O\n0.744794 0.744794 0.255206 O\n0.255206 0.255206 0.744794 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-O-Sr",
"density": 6.449267036858089,
"density_atomic": 0.0729752959919033,
"volume": 137.03267474392308,
"volume_molar": 8.252300560272017,
"formula_full": "Sr2 Cr1 Bi1 O6",
"formula_reduced": "Sr2CrBiO6",
"formula_anonymous": "ABC2D6",
"energy": -70.03229817,
"energy_per_atom": -7.003229817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.91129817,
"band_gap": 0.2726999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.434000Z",
"spacegroup": 225
},
{
"id": "mp-1522954",
"created_at": "2022-09-04T14:41:03.161717Z",
"structure_string": "Ba1 Nd1 Ni1 Bi1 O6\n1.0\n0.000000 -4.127645 -4.127645\n4.127645 0.000000 -4.127645\n4.127645 -4.127645 0.000000\nBa Nd Ni Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Bi\n0.746327 0.253673 0.253673 O\n0.253673 0.746327 0.746327 O\n0.746327 0.253673 0.746327 O\n0.253673 0.746327 0.253673 O\n0.746327 0.746327 0.253673 O\n0.253673 0.253673 0.746327 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Ni",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Nd-Ni-O",
"density": 7.617857251093762,
"density_atomic": 0.07109891753558525,
"volume": 140.64911740737776,
"volume_molar": 8.47008782796995,
"formula_full": "Ba1 Nd1 Ni1 Bi1 O6",
"formula_reduced": "BaNdNiBiO6",
"formula_anonymous": "ABCDE6",
"energy": -67.37481229,
"energy_per_atom": -6.737481228999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.71181229,
"band_gap": 0.3204000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.088000Z",
"spacegroup": 216
},
{
"id": "mp-560954",
"created_at": "2022-09-04T14:41:09.575758Z",
"structure_string": "Si8 O16\n1.0\n-2.907073 2.907073 11.349515\n2.907073 -2.907073 11.349515\n2.907073 2.907073 -11.349515\nSi O\n8 16\ndirect\n0.060361 0.684928 0.122046 Si\n0.187117 0.565072 0.875433 Si\n0.434928 0.812883 0.124567 Si\n0.315072 0.939639 0.877954 Si\n0.689639 0.311685 0.124567 Si\n0.562883 0.938315 0.877954 Si\n0.688315 0.310361 0.875433 Si\n0.061685 0.437117 0.122046 Si\n0.814665 0.814665 0.000000 O\n0.773570 0.226430 0.000000 O\n0.609686 0.125000 0.984686 O\n0.875000 0.390314 0.015314 O\n0.308116 0.808116 0.500000 O\n0.976430 0.476430 0.952860 O\n0.140314 0.625000 0.015314 O\n0.935335 0.435335 0.500000 O\n0.191884 0.691884 0.500000 O\n0.226430 0.773570 0.000000 O\n0.185335 0.185335 0.000000 O\n0.564665 0.064665 0.500000 O\n0.441884 0.441884 0.000000 O\n0.523570 0.023570 0.047140 O\n0.558116 0.558116 0.000000 O\n0.375000 0.859686 0.984686 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.080419523576639,
"density_atomic": 0.06255500629196113,
"volume": 383.6623385182876,
"volume_molar": 9.626952528616238,
"formula_full": "Si8 O16",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -196.92131788,
"energy_per_atom": -8.205054911666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.92931788,
"band_gap": 4.559,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.669000Z",
"spacegroup": 98
},
{
"id": "mp-1111111",
"created_at": "2022-09-04T14:41:07.158743Z",
"structure_string": "K2 Li1 Au1 F6\n1.0\n0.000000 4.215812 4.215812\n4.215812 0.000000 4.215812\n4.215812 4.215812 0.000000\nK Li Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Au\n0.745368 0.254632 0.254632 F\n0.254632 0.254632 0.745368 F\n0.254632 0.745368 0.745368 F\n0.254632 0.745368 0.254632 F\n0.745368 0.254632 0.745368 F\n0.745368 0.745368 0.254632 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Au",
"F"
],
"chemical_system": "Au-F-K-Li",
"density": 4.389088151674814,
"density_atomic": 0.06673079474951583,
"volume": 149.85585047408048,
"volume_molar": 9.024530252644254,
"formula_full": "K2 Li1 Au1 F6",
"formula_reduced": "K2LiAuF6",
"formula_anonymous": "ABC2D6",
"energy": -42.53045716,
"energy_per_atom": -4.253045716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.75845716,
"band_gap": 0.4498999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.811000Z",
"spacegroup": 225
},
{
"id": "mp-1033173",
"created_at": "2022-09-04T14:41:10.369605Z",
"structure_string": "Mg6 B1 Sb1 O8\n1.0\n8.951672 -0.000000 0.000000\n0.000000 4.392172 0.000000\n0.000000 0.000000 4.392172\nMg B Sb O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.226034 0.000000 0.500000 Mg\n0.773966 -0.000000 0.500000 Mg\n0.226034 0.500000 0.000000 Mg\n0.773966 0.500000 -0.000000 Mg\n-0.000000 0.000000 -0.000000 B\n0.500000 0.000000 -0.000000 Sb\n0.243415 -0.000000 0.000000 O\n0.756585 0.000000 -0.000000 O\n0.250937 0.500000 0.500000 O\n0.749063 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"B",
"Sb",
"O"
],
"chemical_system": "B-Mg-O-Sb",
"density": 3.9078321105572784,
"density_atomic": 0.0926525003702554,
"volume": 172.68826999877214,
"volume_molar": 6.499706684584318,
"formula_full": "Mg6 B1 Sb1 O8",
"formula_reduced": "Mg6BSbO8",
"formula_anonymous": "ABC6D8",
"energy": -94.93031075,
"energy_per_atom": -5.933144421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.43431075,
"band_gap": 0.6034999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.828000Z",
"spacegroup": 123
},
{
"id": "mp-995192",
"created_at": "2022-09-04T14:41:09.305124Z",
"structure_string": "Rb2 Ba2 Si2 H2 O8\n1.0\n8.247817 0.000000 0.000000\n0.000000 5.980072 0.000000\n0.000000 2.850425 5.339564\nRb Ba Si H O\n2 2 2 2 8\ndirect\n0.230595 0.364795 0.290032 Rb\n0.730595 0.635205 0.709968 Rb\n0.482260 0.015730 0.990351 Ba\n0.982260 0.984270 0.009649 Ba\n0.245646 0.694603 0.620378 Si\n0.745646 0.305397 0.379622 Si\n0.011615 0.514428 0.540867 H\n0.511615 0.485572 0.459133 H\n0.238425 0.842498 0.788696 O\n0.738425 0.157502 0.211304 O\n0.238151 0.885148 0.317342 O\n0.738151 0.114852 0.682658 O\n0.397894 0.493243 0.692056 O\n0.897894 0.506757 0.307944 O\n0.072416 0.507796 0.689513 O\n0.572416 0.492204 0.310487 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Rb",
"Ba",
"Si",
"H",
"O"
],
"chemical_system": "Ba-H-O-Rb-Si",
"density": 3.9834376698158604,
"density_atomic": 0.060753143894281665,
"volume": 263.3608563178569,
"volume_molar": 9.912475921376686,
"formula_full": "Rb2 Ba2 Si2 H2 O8",
"formula_reduced": "RbBaSiHO4",
"formula_anonymous": "ABCDE4",
"energy": -106.12369058,
"energy_per_atom": -6.63273066125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.62769058,
"band_gap": 3.9078,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005728,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.352000Z",
"spacegroup": 4
},
{
"id": "mp-685434",
"created_at": "2022-09-04T14:41:02.527059Z",
"structure_string": "Mg16 Fe16 O40\n1.0\n5.381498 -0.067116 3.019310\n1.737072 4.884067 3.006802\n0.076073 -0.002073 30.032359\nMg Fe O\n16 16 40\ndirect\n0.986159 0.986938 0.004050 Mg\n0.121926 0.625725 0.125587 Mg\n0.624192 0.122788 0.125890 Mg\n0.123907 0.624347 0.325057 Mg\n0.627506 0.122816 0.324617 Mg\n0.139040 0.620315 0.523445 Mg\n0.652903 0.124840 0.518003 Mg\n0.626625 0.627311 0.422427 Mg\n0.633952 0.120905 0.624326 Mg\n0.124477 0.625985 0.724744 Mg\n0.625733 0.124444 0.725199 Mg\n0.631658 0.623237 0.623435 Mg\n0.107131 0.632340 0.926402 Mg\n0.617500 0.127702 0.826343 Mg\n0.597241 0.125817 0.931825 Mg\n0.616523 0.627675 0.827147 Mg\n0.242231 0.255723 0.052397 Fe\n0.253187 0.260252 0.248734 Fe\n0.629203 0.627443 0.025376 Fe\n0.626842 0.628383 0.125884 Fe\n0.998166 0.989444 0.201747 Fe\n0.260824 0.260337 0.447757 Fe\n0.100241 0.976493 0.585372 Fe\n0.625788 0.625632 0.225351 Fe\n0.627962 0.624675 0.324670 Fe\n0.011446 0.996706 0.395306 Fe\n0.168507 0.289913 0.655239 Fe\n0.659639 0.634428 0.515869 Fe\n0.152034 0.278411 0.861967 Fe\n0.626270 0.625064 0.725018 Fe\n0.082016 0.961955 0.793663 Fe\n0.592831 0.616812 0.934131 Fe\n0.386265 0.386835 0.074367 O\n0.385369 0.387727 0.170771 O\n0.387163 0.858685 0.075092 O\n0.854116 0.387115 0.075336 O\n0.386587 0.385996 0.274825 O\n0.391068 0.863743 0.175259 O\n0.862444 0.389805 0.175356 O\n0.385954 0.382415 0.371158 O\n0.854852 0.855699 0.083372 O\n0.389092 0.856633 0.275415 O\n0.856733 0.387811 0.275186 O\n0.865269 0.865478 0.175502 O\n0.382706 0.370214 0.478812 O\n0.394257 0.863910 0.372823 O\n0.378344 0.367000 0.579301 O\n0.864932 0.389019 0.373199 O\n0.865593 0.862374 0.279363 O\n0.384660 0.854170 0.480244 O\n0.865583 0.378941 0.476848 O\n0.868789 0.867003 0.373990 O\n0.376104 0.368589 0.675324 O\n0.457757 0.845327 0.569039 O\n0.878818 0.357026 0.577276 O\n0.374488 0.380575 0.776433 O\n0.889405 0.855397 0.477401 O\n0.377137 0.881649 0.676231 O\n0.806467 0.398666 0.679700 O\n0.877595 0.870901 0.577378 O\n0.370619 0.378915 0.872743 O\n0.444298 0.850370 0.770382 O\n0.872909 0.368654 0.773774 O\n0.358302 0.395543 0.972446 O\n0.369649 0.895923 0.872670 O\n0.875933 0.869688 0.673389 O\n0.794481 0.403038 0.881272 O\n0.874008 0.880657 0.774764 O\n0.393114 0.864562 0.973776 O\n0.854785 0.405685 0.970938 O\n0.876416 0.884379 0.869312 O\n0.854276 0.869028 0.972556 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.031827699208029,
"density_atomic": 0.09093834105202969,
"volume": 791.745254719412,
"volume_molar": 6.6222241249754905,
"formula_full": "Mg16 Fe16 O40",
"formula_reduced": "Mg2Fe2O5",
"formula_anonymous": "A2B2C5",
"energy": -516.8905778,
"energy_per_atom": -7.179035802777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -453.3145778,
"band_gap": 0.1531000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9998466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.885000Z",
"spacegroup": 1
},
{
"id": "mp-1190486",
"created_at": "2022-09-04T14:41:09.783395Z",
"structure_string": "Sr6 Li2 Ta2 O12\n1.0\n4.724918 -4.952180 0.000000\n4.724918 4.952180 0.000000\n-0.465456 0.000000 6.828784\nSr Li Ta O\n6 2 2 12\ndirect\n0.102287 0.750000 0.397713 Sr\n0.397713 0.102287 0.750000 Sr\n0.750000 0.397713 0.102287 Sr\n0.897713 0.250000 0.602287 Sr\n0.602287 0.897713 0.250000 Sr\n0.250000 0.602287 0.897713 Sr\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.219402 0.419710 0.547505 O\n0.547505 0.219402 0.419710 O\n0.419710 0.547505 0.219402 O\n0.047505 0.919710 0.719402 O\n0.719402 0.047505 0.919710 O\n0.919710 0.719402 0.047505 O\n0.780598 0.580290 0.452495 O\n0.452495 0.780598 0.580290 O\n0.580290 0.452495 0.780598 O\n0.952495 0.080290 0.280598 O\n0.280598 0.952495 0.080290 O\n0.080290 0.280598 0.952495 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Ta",
"O"
],
"chemical_system": "Li-O-Sr-Ta",
"density": 5.681984784709882,
"density_atomic": 0.06884281360358287,
"volume": 319.5685772909059,
"volume_molar": 8.747667976903521,
"formula_full": "Sr6 Li2 Ta2 O12",
"formula_reduced": "Sr3LiTaO6",
"formula_anonymous": "ABC3D6",
"energy": -167.63874751,
"energy_per_atom": -7.619943068636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.39474751,
"band_gap": 3.791,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.253000Z",
"spacegroup": 167
},
{
"id": "mp-1519527",
"created_at": "2022-09-04T14:41:02.551781Z",
"structure_string": "Sr1 Ca1 Zr2 O6\n1.0\n0.000000 0.000000 4.204216\n4.097193 -4.065548 0.000000\n4.097193 4.065548 0.000000\nSr Ca Zr O\n1 1 2 6\ndirect\n0.500000 0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Zr\n-0.000000 0.500000 -0.000000 Zr\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 -0.000000 O\n-0.000000 0.321513 0.678487 O\n-0.000000 0.678487 0.321513 O\n-0.000000 0.817195 0.817195 O\n-0.000000 0.182805 0.182805 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Zr",
"O"
],
"chemical_system": "Ca-O-Sr-Zr",
"density": 4.815117584174756,
"density_atomic": 0.07139691861246791,
"volume": 140.0620670239082,
"volume_molar": 8.434734827545295,
"formula_full": "Sr1 Ca1 Zr2 O6",
"formula_reduced": "SrCaZr2O6",
"formula_anonymous": "ABC2D6",
"energy": -86.58304784,
"energy_per_atom": -8.658304784,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.46104783999999,
"band_gap": 3.1592,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.190000Z",
"spacegroup": 65
},
{
"id": "mp-1189365",
"created_at": "2022-09-04T14:41:03.167987Z",
"structure_string": "As8 O12\n1.0\n7.025003 0.000000 0.000000\n0.000000 7.025003 0.000000\n0.000000 0.000000 8.221958\nAs O\n8 12\ndirect\n0.774272 0.452410 0.104805 As\n0.225728 0.547590 0.104805 As\n0.274272 0.952410 0.395195 As\n0.725728 0.047590 0.395195 As\n0.452410 0.225728 0.895195 As\n0.547590 0.774272 0.895195 As\n0.952410 0.725728 0.604805 As\n0.047590 0.274272 0.604805 As\n0.683071 0.341743 0.918274 O\n0.316929 0.658257 0.918274 O\n0.183071 0.841743 0.581726 O\n0.816929 0.158257 0.581726 O\n0.341743 0.316929 0.081726 O\n0.658257 0.683071 0.081726 O\n0.841743 0.816929 0.418274 O\n0.158257 0.183071 0.418274 O\n0.000000 0.500000 0.501487 O\n0.500000 0.000000 0.998513 O\n0.500000 0.000000 0.498513 O\n0.000000 0.500000 0.001487 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"As",
"O"
],
"chemical_system": "As-O",
"density": 3.2386050097799184,
"density_atomic": 0.04929032862099586,
"volume": 405.7591125793537,
"volume_molar": 12.217692453027775,
"formula_full": "As8 O12",
"formula_reduced": "As2O3",
"formula_anonymous": "A2B3",
"energy": -128.80576682,
"energy_per_atom": -6.4402883410000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.56176682,
"band_gap": 3.6287,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.631000Z",
"spacegroup": 86
},
{
"id": "mp-1256211",
"created_at": "2022-09-04T14:41:07.696484Z",
"structure_string": "Mg2 Ti2 Si2 O10\n1.0\n3.222783 -0.054264 4.371261\n2.828753 -6.503898 0.148636\n-0.193660 0.099284 -8.591492\nMg Ti Si O\n2 2 2 10\ndirect\n0.445995 0.297669 0.160048 Mg\n0.540585 0.737512 0.846237 Mg\n0.506082 0.500876 0.513110 Ti\n0.494841 0.002178 0.489991 Ti\n0.489069 0.230902 0.811120 Si\n0.513672 0.744977 0.189038 Si\n0.169046 0.155119 0.526195 O\n0.681729 0.379716 0.811223 O\n0.824480 0.825716 0.468344 O\n0.327134 0.595233 0.193880 O\n0.824390 0.603751 0.198818 O\n0.112335 0.933505 0.893827 O\n0.187120 0.368006 0.807885 O\n0.890279 0.026093 0.091808 O\n0.526178 0.736546 0.601625 O\n0.467695 0.240248 0.398830 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.4317705708585953,
"density_atomic": 0.09172189516878836,
"volume": 174.44035549588787,
"volume_molar": 6.565652343879227,
"formula_full": "Mg2 Ti2 Si2 O10",
"formula_reduced": "MgTiSiO5",
"formula_anonymous": "ABCD5",
"energy": -131.64023124,
"energy_per_atom": -8.2275144525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.77023124,
"band_gap": 2.8925999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.734000Z",
"spacegroup": 1
}
]
}