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=10126",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10124",
"results": [
{
"id": "mp-753906",
"created_at": "2022-09-04T14:42:03.328916Z",
"structure_string": "Li4 Mn2 O4 F2\n1.0\n4.575592 2.544730 0.000000\n-4.575592 2.544730 0.000000\n0.000000 1.371559 4.893695\nLi Mn O F\n4 2 4 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.820130 0.179870 0.500000 Li\n0.179870 0.820130 0.500000 Li\n0.680669 0.319331 0.000000 Mn\n0.319331 0.680669 0.000000 Mn\n0.436478 0.091406 0.765905 O\n0.908594 0.563522 0.234095 O\n0.563522 0.908594 0.234095 O\n0.091406 0.436478 0.765905 O\n0.744592 0.744592 0.751474 F\n0.255408 0.255408 0.248526 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.491745148241296,
"density_atomic": 0.1052992675291114,
"volume": 113.96090667660569,
"volume_molar": 5.719071842864526,
"formula_full": "Li4 Mn2 O4 F2",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy": -78.21643833,
"energy_per_atom": -6.5180365275000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.20843833,
"band_gap": 0.8622999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.751000Z",
"spacegroup": 12
},
{
"id": "mp-574199",
"created_at": "2022-09-04T14:42:03.329423Z",
"structure_string": "Sm1 Ni2 P2\n1.0\n-1.959352 1.959352 4.738230\n1.959352 -1.959352 4.738230\n1.959352 1.959352 -4.738230\nSm Ni P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.374489 0.374489 0.000000 P\n0.625511 0.625511 0.000000 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sm",
"Ni",
"P"
],
"chemical_system": "Ni-P-Sm",
"density": 7.5241857651421595,
"density_atomic": 0.06871775232280483,
"volume": 72.76140198113971,
"volume_molar": 8.763588092507323,
"formula_full": "Sm1 Ni2 P2",
"formula_reduced": "Sm(NiP)2",
"formula_anonymous": "AB2C2",
"energy": -32.13048709,
"energy_per_atom": -6.426097418,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.13048709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.082000Z",
"spacegroup": 139
},
{
"id": "mp-631511",
"created_at": "2022-09-04T14:42:03.359681Z",
"structure_string": "Bi1 B1 Te1\n1.0\n0.000000 3.316029 3.316029\n3.316029 0.000000 3.316029\n3.316029 3.316029 0.000000\nBi B Te\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Bi\n0.750000 0.750000 0.750000 B\n0.500000 0.500000 0.500000 Te\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Bi",
"B",
"Te"
],
"chemical_system": "B-Bi-Te",
"density": 7.9101224182413725,
"density_atomic": 0.041137348807088844,
"volume": 72.92643028767658,
"volume_molar": 14.63910761055719,
"formula_full": "Bi1 B1 Te1",
"formula_reduced": "BiBTe",
"formula_anonymous": "ABC",
"energy": -10.77198043,
"energy_per_atom": -3.590660143333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.34998043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.308000Z",
"spacegroup": 216
},
{
"id": "mp-1218878",
"created_at": "2022-09-04T14:42:03.362138Z",
"structure_string": "Sm18 Al10 Se42\n1.0\n8.187814 -8.964837 0.000000\n8.187814 8.964837 0.000000\n-1.627786 0.000000 12.031579\nSm Al Se\n18 10 42\ndirect\n0.256945 0.121197 0.885407 Sm\n0.920959 0.776542 0.543022 Sm\n0.597147 0.449141 0.225569 Sm\n0.449141 0.225569 0.597147 Sm\n0.121197 0.885407 0.256945 Sm\n0.776542 0.543022 0.920959 Sm\n0.543022 0.920959 0.776542 Sm\n0.225569 0.597147 0.449141 Sm\n0.885407 0.256945 0.121197 Sm\n0.418150 0.559273 0.789556 Sm\n0.071504 0.217577 0.450248 Sm\n0.752368 0.893255 0.123729 Sm\n0.217577 0.450248 0.071504 Sm\n0.893255 0.123729 0.752368 Sm\n0.559273 0.789556 0.418150 Sm\n0.123729 0.752368 0.893255 Sm\n0.789556 0.418150 0.559273 Sm\n0.450248 0.071504 0.217577 Sm\n0.948688 0.611775 0.278719 Al\n0.611775 0.278719 0.948688 Al\n0.278719 0.948688 0.611775 Al\n0.448581 0.776129 0.114332 Al\n0.114332 0.448581 0.776129 Al\n0.776129 0.114332 0.448581 Al\n0.148495 0.148495 0.148495 Al\n0.835057 0.835057 0.835057 Al\n0.335492 0.335492 0.335492 Al\n0.648110 0.648110 0.648110 Al\n0.823087 0.487518 0.155432 Se\n0.487518 0.155432 0.823087 Se\n0.155432 0.823087 0.487518 Se\n0.655484 0.987710 0.322763 Se\n0.322763 0.655484 0.987710 Se\n0.987710 0.322763 0.655484 Se\n0.984537 0.551357 0.459881 Se\n0.641909 0.217544 0.129104 Se\n0.304367 0.894113 0.796612 Se\n0.894113 0.796612 0.304367 Se\n0.551357 0.459881 0.984537 Se\n0.217544 0.129104 0.641909 Se\n0.129104 0.641909 0.217544 Se\n0.796611 0.304367 0.894113 Se\n0.459881 0.984537 0.551357 Se\n0.523659 0.934464 0.032253 Se\n0.188335 0.610814 0.699907 Se\n0.843571 0.277741 0.367944 Se\n0.610814 0.699907 0.188335 Se\n0.277741 0.367944 0.843571 Se\n0.934464 0.032253 0.523659 Se\n0.367944 0.843571 0.277741 Se\n0.032252 0.523659 0.934464 Se\n0.699907 0.188335 0.610814 Se\n0.693901 0.599925 0.446350 Se\n0.340426 0.248981 0.110360 Se\n0.007154 0.909534 0.764885 Se\n0.909534 0.764885 0.007154 Se\n0.599925 0.446350 0.693901 Se\n0.248981 0.110360 0.340426 Se\n0.110360 0.340426 0.248981 Se\n0.764885 0.007154 0.909534 Se\n0.446350 0.693901 0.599925 Se\n0.626869 0.716984 0.856414 Se\n0.279350 0.380256 0.522460 Se\n0.966886 0.059010 0.214298 Se\n0.380256 0.522460 0.279350 Se\n0.059010 0.214298 0.966886 Se\n0.716984 0.856414 0.626869 Se\n0.214298 0.966886 0.059010 Se\n0.856414 0.626869 0.716984 Se\n0.522460 0.279350 0.380256 Se\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Sm",
"Al",
"Se"
],
"chemical_system": "Al-Se-Sm",
"density": 5.915851948363524,
"density_atomic": 0.0396310018692026,
"volume": 1766.2939794211275,
"volume_molar": 15.195529953735104,
"formula_full": "Sm18 Al10 Se42",
"formula_reduced": "Sm9Al5Se21",
"formula_anonymous": "A5B9C21",
"energy": -393.76386635,
"energy_per_atom": -5.625198090714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.93986635,
"band_gap": 1.6917999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.403000Z",
"spacegroup": 146
},
{
"id": "mp-1219332",
"created_at": "2022-09-04T14:42:03.363230Z",
"structure_string": "Sm12 Cu4 Se24\n1.0\n7.211303 0.000000 0.000000\n0.000000 7.909381 0.000000\n0.000000 0.000000 17.285523\nSm Cu Se\n12 4 24\ndirect\n0.267321 0.943561 0.247677 Sm\n0.732679 0.056439 0.747677 Sm\n0.267321 0.556439 0.747677 Sm\n0.732679 0.443561 0.247677 Sm\n0.227557 0.556369 0.412306 Sm\n0.772443 0.443631 0.912306 Sm\n0.239955 0.939857 0.590340 Sm\n0.760045 0.060143 0.090340 Sm\n0.760045 0.439857 0.590340 Sm\n0.239955 0.560143 0.090340 Sm\n0.772443 0.056369 0.412306 Sm\n0.227557 0.943631 0.912306 Sm\n0.397229 0.207394 0.474360 Cu\n0.602771 0.792606 0.974360 Cu\n0.602771 0.707394 0.474360 Cu\n0.397229 0.292606 0.974360 Cu\n0.069959 0.249131 0.499804 Se\n0.930041 0.750869 0.999804 Se\n0.930041 0.749131 0.499804 Se\n0.069959 0.250869 0.999804 Se\n0.075775 0.252221 0.320488 Se\n0.924225 0.747779 0.820488 Se\n0.075039 0.246398 0.678602 Se\n0.924961 0.753602 0.178602 Se\n0.924961 0.746398 0.678602 Se\n0.075039 0.253602 0.178602 Se\n0.924225 0.752221 0.320488 Se\n0.075775 0.247779 0.820488 Se\n0.387740 0.908892 0.417449 Se\n0.612260 0.091108 0.917449 Se\n0.387416 0.596234 0.579942 Se\n0.612584 0.403766 0.079942 Se\n0.612584 0.096234 0.579942 Se\n0.387416 0.903766 0.079942 Se\n0.612260 0.408892 0.417449 Se\n0.387740 0.591108 0.917449 Se\n0.377765 0.598697 0.251133 Se\n0.622235 0.401303 0.751133 Se\n0.377765 0.901303 0.751133 Se\n0.622235 0.098697 0.251133 Se\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sm",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Sm",
"density": 6.6588143920790905,
"density_atomic": 0.040571515154678356,
"volume": 985.9133889257165,
"volume_molar": 14.843273013198225,
"formula_full": "Sm12 Cu4 Se24",
"formula_reduced": "Sm3CuSe6",
"formula_anonymous": "AB3C6",
"energy": -225.90054884,
"energy_per_atom": -5.647513721,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.57254884,
"band_gap": 0.8440999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.252000Z",
"spacegroup": 29
},
{
"id": "mp-709400",
"created_at": "2022-09-04T14:42:03.366461Z",
"structure_string": "Hg4 H16 C16 Br16 N8\n1.0\n12.294878 0.000000 0.000000\n0.000000 8.869909 0.000000\n0.000000 8.880104 14.977265\nHg H C Br N\n4 16 16 16 8\ndirect\n0.847414 0.077904 0.598092 Hg\n0.652586 0.077904 0.098092 Hg\n0.152586 0.922096 0.401908 Hg\n0.347414 0.922096 0.901908 Hg\n0.738025 0.567240 0.418313 H\n0.761975 0.567240 0.918313 H\n0.261975 0.432760 0.581687 H\n0.238025 0.432760 0.081687 H\n0.687011 0.857550 0.487897 H\n0.812989 0.857550 0.987897 H\n0.312989 0.142450 0.512103 H\n0.187011 0.142450 0.012103 H\n0.196002 0.544211 0.342993 H\n0.303998 0.544211 0.842993 H\n0.803998 0.455789 0.657007 H\n0.696002 0.455789 0.157007 H\n0.969348 0.449906 0.389741 H\n0.530652 0.449906 0.889741 H\n0.030652 0.550094 0.610259 H\n0.469348 0.550094 0.110259 H\n0.646364 0.967588 0.341242 C\n0.853636 0.967588 0.841242 C\n0.353636 0.032412 0.658758 C\n0.146364 0.032412 0.158758 C\n0.563184 0.827111 0.400486 C\n0.936816 0.827111 0.900486 C\n0.436816 0.172889 0.599514 C\n0.063184 0.172889 0.099514 C\n0.995657 0.548104 0.241903 C\n0.504343 0.548104 0.741903 C\n0.004343 0.451896 0.758097 C\n0.495657 0.451896 0.258097 C\n0.003178 0.348083 0.296915 C\n0.496822 0.348083 0.796915 C\n0.996822 0.651917 0.703085 C\n0.503178 0.651917 0.203085 C\n0.009929 0.263839 0.555634 Br\n0.490071 0.263839 0.055634 Br\n0.990071 0.736161 0.444366 Br\n0.509929 0.736161 0.944366 Br\n0.683365 0.905319 0.621555 Br\n0.816635 0.905319 0.121555 Br\n0.316635 0.094681 0.378445 Br\n0.183365 0.094681 0.878445 Br\n0.706019 0.438511 0.396214 Br\n0.793981 0.438511 0.896214 Br\n0.293981 0.561489 0.603786 Br\n0.206019 0.561489 0.103786 Br\n0.705387 0.405220 0.632284 Br\n0.794613 0.405220 0.132284 Br\n0.294613 0.594780 0.367716 Br\n0.205387 0.594780 0.867716 Br\n0.648170 0.877070 0.430578 N\n0.851830 0.877070 0.930578 N\n0.351830 0.122930 0.569422 N\n0.148170 0.122930 0.069422 N\n0.983652 0.451547 0.330497 N\n0.516348 0.451547 0.830497 N\n0.016348 0.548453 0.669503 N\n0.483652 0.548453 0.169503 N\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-Hg-N",
"density": 2.4411651449564187,
"density_atomic": 0.03673460280963111,
"volume": 1633.3373824929215,
"volume_molar": 16.393646043237226,
"formula_full": "Hg4 H16 C16 Br16 N8",
"formula_reduced": "HgH4C4(Br2N)2",
"formula_anonymous": "AB2C4D4E4",
"energy": -268.5614951,
"energy_per_atom": -4.476024918333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.2654951,
"band_gap": 2.2517,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086428,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.792000Z",
"spacegroup": 14
},
{
"id": "mp-574275",
"created_at": "2022-09-04T14:42:03.315437Z",
"structure_string": "Li85 Pb20\n1.0\n0.000000 9.974043 9.974043\n9.974043 0.000000 9.974043\n9.974043 9.974043 0.000000\nLi Pb\n85 20\ndirect\n0.433778 0.433778 0.698666 Li\n0.264719 0.578427 0.578427 Li\n0.808828 0.168988 0.511092 Li\n0.538440 0.269565 0.922429 Li\n0.016862 0.016862 0.670212 Li\n0.269565 0.922429 0.538440 Li\n0.578427 0.578427 0.264719 Li\n0.416309 0.068960 0.757366 Li\n0.840251 0.053250 0.053250 Li\n0.757366 0.416309 0.068960 Li\n0.053250 0.053250 0.840251 Li\n0.511092 0.808828 0.511092 Li\n0.433778 0.433778 0.433778 Li\n0.824588 0.824588 0.824588 Li\n0.757366 0.068960 0.757366 Li\n0.577946 0.577946 0.922054 Li\n0.757366 0.068960 0.416309 Li\n0.511092 0.168988 0.808828 Li\n0.922429 0.269565 0.538440 Li\n0.016862 0.670212 0.296063 Li\n0.922054 0.577946 0.922054 Li\n0.174289 0.825711 0.825711 Li\n0.824588 0.526237 0.824588 Li\n0.174289 0.825711 0.174289 Li\n0.670212 0.296063 0.016862 Li\n0.578427 0.578427 0.578427 Li\n0.053250 0.840251 0.053250 Li\n0.511092 0.511092 0.808828 Li\n0.053250 0.053250 0.053250 Li\n0.757366 0.416309 0.757366 Li\n0.166448 0.166448 0.166448 Li\n0.174289 0.174289 0.825711 Li\n0.016862 0.296063 0.016862 Li\n0.526237 0.824588 0.824588 Li\n0.757366 0.757366 0.068960 Li\n0.296063 0.016862 0.016862 Li\n0.166448 0.166448 0.500655 Li\n0.808828 0.511092 0.511092 Li\n0.433778 0.698666 0.433778 Li\n0.269565 0.922429 0.269565 Li\n0.824588 0.824588 0.526237 Li\n0.269565 0.269565 0.922429 Li\n0.500655 0.166448 0.166448 Li\n0.670212 0.016862 0.296063 Li\n0.511092 0.168988 0.511092 Li\n0.068960 0.757366 0.416309 Li\n0.016862 0.016862 0.296063 Li\n0.269565 0.269565 0.538440 Li\n0.416309 0.757366 0.068960 Li\n0.016862 0.670212 0.016862 Li\n0.305488 0.305488 0.305488 Li\n0.168988 0.511092 0.808828 Li\n0.922429 0.538440 0.269565 Li\n0.670212 0.016862 0.016862 Li\n0.577946 0.922054 0.577946 Li\n0.168988 0.511092 0.511092 Li\n0.068960 0.757366 0.757366 Li\n0.578427 0.264719 0.578427 Li\n0.166448 0.500655 0.166448 Li\n0.698666 0.433778 0.433778 Li\n0.168988 0.808828 0.511092 Li\n0.922054 0.922054 0.577946 Li\n0.016862 0.296063 0.670212 Li\n0.083537 0.305488 0.305488 Li\n0.757366 0.757366 0.416309 Li\n0.808828 0.511092 0.168988 Li\n0.296063 0.670212 0.016862 Li\n0.922054 0.577946 0.577946 Li\n0.305488 0.083537 0.305488 Li\n0.269565 0.538440 0.269565 Li\n0.296063 0.016862 0.670212 Li\n0.511092 0.808828 0.168988 Li\n0.750000 0.750000 0.750000 Li\n0.825711 0.174289 0.825711 Li\n0.825711 0.174289 0.174289 Li\n0.068960 0.416309 0.757366 Li\n0.825711 0.825711 0.174289 Li\n0.577946 0.922054 0.922054 Li\n0.416309 0.757366 0.757366 Li\n0.538440 0.922429 0.269565 Li\n0.269565 0.538440 0.922429 Li\n0.305488 0.305488 0.083537 Li\n0.538440 0.269565 0.269565 Li\n0.511092 0.511092 0.168988 Li\n0.922429 0.269565 0.269565 Li\n0.666475 0.000575 0.666475 Pb\n0.320818 0.679182 0.320818 Pb\n0.666475 0.666475 0.666475 Pb\n0.679182 0.320818 0.320818 Pb\n0.000575 0.666475 0.666475 Pb\n0.270412 0.909863 0.909863 Pb\n0.320818 0.320818 0.679182 Pb\n0.666475 0.666475 0.000575 Pb\n0.679182 0.679182 0.320818 Pb\n0.429319 0.070681 0.429319 Pb\n0.070681 0.070681 0.429319 Pb\n0.679182 0.320818 0.679182 Pb\n0.429319 0.429319 0.070681 Pb\n0.320818 0.679182 0.679182 Pb\n0.909863 0.909863 0.909863 Pb\n0.909863 0.270412 0.909863 Pb\n0.429319 0.070681 0.070681 Pb\n0.909863 0.909863 0.270412 Pb\n0.070681 0.429319 0.070681 Pb\n0.070681 0.429319 0.429319 Pb\n",
"nsites": 105,
"nelements": 2,
"elements": [
"Li",
"Pb"
],
"chemical_system": "Li-Pb",
"density": 3.961250168411217,
"density_atomic": 0.05291095432999767,
"volume": 1984.4661909730596,
"volume_molar": 11.381652129048387,
"formula_full": "Li85 Pb20",
"formula_reduced": "Li17Pb4",
"formula_anonymous": "A4B17",
"energy": -266.98851726,
"energy_per_atom": -2.542747783428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.98851726,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.2040137,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.748000Z",
"spacegroup": 216
},
{
"id": "mp-1223254",
"created_at": "2022-09-04T14:42:04.418793Z",
"structure_string": "La2 Mg4 Ta2 O12\n1.0\n-5.105859 -0.268817 -5.259769\n4.837041 -4.837041 0.000000\n-5.374676 -5.374676 0.000000\nLa Mg Ta O\n2 4 2 12\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.712350 0.856175 0.393825 O\n0.149882 0.574941 0.675059 O\n0.241766 0.833483 0.943386 O\n0.241766 0.408283 0.314848 O\n0.241766 0.408283 0.943386 O\n0.241766 0.833483 0.314848 O\n0.287650 0.143825 0.606175 O\n0.850118 0.425059 0.324941 O\n0.758234 0.166517 0.056614 O\n0.758234 0.591717 0.685152 O\n0.758234 0.591717 0.056614 O\n0.758234 0.166517 0.685152 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Mg",
"Ta",
"O"
],
"chemical_system": "La-Mg-O-Ta",
"density": 5.640251281963455,
"density_atomic": 0.07313095947171405,
"volume": 273.48198552947605,
"volume_molar": 8.23473506091394,
"formula_full": "La2 Mg4 Ta2 O12",
"formula_reduced": "LaMg2TaO6",
"formula_anonymous": "ABC2D6",
"energy": -163.33487222999997,
"energy_per_atom": -8.1667436115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.09087223,
"band_gap": 2.6145000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.021000Z",
"spacegroup": 74
},
{
"id": "mp-1210381",
"created_at": "2022-09-04T14:42:05.262636Z",
"structure_string": "Nd6 In8 Ge2\n1.0\n-4.306823 4.306823 6.035229\n4.306823 -4.306823 6.035229\n4.306823 4.306823 -6.035229\nNd In Ge\n6 8 2\ndirect\n0.750000 0.750000 0.000000 Nd\n0.250000 0.250000 0.000000 Nd\n0.664667 0.164667 0.829334 Nd\n0.335333 0.835333 0.170666 Nd\n0.164667 0.335333 0.500000 Nd\n0.835333 0.664667 0.500000 Nd\n0.317661 0.817661 0.781282 In\n0.682339 0.182339 0.218718 In\n0.036379 0.536379 0.218718 In\n0.817661 0.036379 0.500000 In\n0.463621 0.682339 0.500000 In\n0.963621 0.463621 0.781282 In\n0.182339 0.963621 0.500000 In\n0.536379 0.317661 0.500000 In\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Nd",
"In",
"Ge"
],
"chemical_system": "Ge-In-Nd",
"density": 7.154440347795567,
"density_atomic": 0.03573157752303976,
"volume": 447.78319652086964,
"volume_molar": 16.85383399632137,
"formula_full": "Nd6 In8 Ge2",
"formula_reduced": "Nd3In4Ge",
"formula_anonymous": "AB3C4",
"energy": -68.83680896,
"energy_per_atom": -4.30230056,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.83680896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.527000Z",
"spacegroup": 140
},
{
"id": "mp-26650",
"created_at": "2022-09-04T14:42:05.269413Z",
"structure_string": "Li2 Sn2 P4 O14\n1.0\n5.223939 0.000000 0.000000\n0.275396 7.157521 0.000000\n0.303896 3.306062 8.012762\nLi Sn P O\n2 2 4 14\ndirect\n0.288913 0.834817 0.000301 Li\n0.752926 0.164478 0.430701 Li\n0.751699 0.784512 0.273983 Sn\n0.243794 0.244310 0.720112 Sn\n0.782529 0.886518 0.820529 P\n0.262943 0.441798 0.300804 P\n0.226818 0.115064 0.179167 P\n0.732385 0.556156 0.693799 P\n0.547067 0.440742 0.338886 O\n0.071230 0.931118 0.806242 O\n0.953834 0.052914 0.252367 O\n0.445036 0.524680 0.683997 O\n0.148935 0.658417 0.214795 O\n0.262135 0.112701 0.005103 O\n0.851113 0.702196 0.528915 O\n0.763868 0.657874 0.827608 O\n0.437750 0.994675 0.299901 O\n0.661424 0.863342 0.991112 O\n0.881490 0.353926 0.768014 O\n0.101465 0.309920 0.453531 O\n0.240555 0.348491 0.158063 O\n0.631576 0.033120 0.673232 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.3210063275575785,
"density_atomic": 0.07343104515539889,
"volume": 299.60080172415314,
"volume_molar": 8.201082726325913,
"formula_full": "Li2 Sn2 P4 O14",
"formula_reduced": "LiSnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -156.6956504,
"energy_per_atom": -7.1225295636363635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.0776504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9985649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.717000Z",
"spacegroup": 1
},
{
"id": "mp-1076631",
"created_at": "2022-09-04T14:42:05.297683Z",
"structure_string": "Sr28 Ca4 Fe24 Co8 O80\n1.0\n-0.032784 -0.005479 11.013045\n11.401212 -0.006908 -0.034016\n-5.693783 15.846700 -5.496860\nSr Ca Fe Co O\n28 4 24 8 80\ndirect\n0.309980 0.063008 0.608984 Sr\n0.306186 0.563696 0.609088 Sr\n0.802404 0.063337 0.609791 Sr\n0.807824 0.565425 0.109578 Sr\n0.807084 0.563480 0.609468 Sr\n0.197032 0.433908 0.389528 Sr\n0.197435 0.437748 0.892723 Sr\n0.200411 0.936934 0.388170 Sr\n0.196706 0.935729 0.892815 Sr\n0.696079 0.436261 0.390071 Sr\n0.699712 0.440360 0.892720 Sr\n0.690980 0.936300 0.389458 Sr\n0.700013 0.934958 0.893048 Sr\n0.053961 0.291063 0.110590 Sr\n0.056315 0.295303 0.608853 Sr\n0.056461 0.796544 0.608939 Sr\n0.557699 0.294063 0.109809 Sr\n0.556315 0.292898 0.608740 Sr\n0.556872 0.797669 0.109890 Sr\n0.556312 0.798073 0.609131 Sr\n0.445443 0.200075 0.386612 Sr\n0.446846 0.208111 0.892023 Sr\n0.446165 0.706004 0.387467 Sr\n0.450788 0.708334 0.892872 Sr\n0.946022 0.201474 0.388327 Sr\n0.948610 0.203514 0.893185 Sr\n0.946099 0.704697 0.389227 Sr\n0.948518 0.705070 0.892808 Sr\n0.296809 0.065555 0.105305 Ca\n0.300013 0.565181 0.105207 Ca\n0.798686 0.068026 0.106592 Ca\n0.054090 0.785470 0.105176 Ca\n0.003635 0.999945 0.498956 Fe\n0.003479 0.499382 0.498863 Fe\n0.504191 0.500523 0.500268 Fe\n0.256003 0.251897 0.005540 Fe\n0.254934 0.248602 0.499823 Fe\n0.254762 0.750663 0.499243 Fe\n0.752340 0.248738 0.499270 Fe\n0.752828 0.750953 0.500117 Fe\n0.103816 0.084702 0.245842 Fe\n0.108226 0.090963 0.750373 Fe\n0.110308 0.591404 0.249125 Fe\n0.108907 0.591223 0.750714 Fe\n0.605382 0.090104 0.248167 Fe\n0.610066 0.092133 0.753731 Fe\n0.604180 0.590668 0.247934 Fe\n0.608018 0.590841 0.748803 Fe\n0.356917 0.407908 0.247465 Fe\n0.357457 0.409842 0.749438 Fe\n0.348970 0.906012 0.241612 Fe\n0.357468 0.909077 0.749533 Fe\n0.857812 0.407439 0.250195 Fe\n0.858114 0.408636 0.750166 Fe\n0.858267 0.912744 0.248688 Fe\n0.857924 0.907747 0.749616 Fe\n0.008085 0.000539 0.007928 Co\n0.009391 0.502208 0.006088 Co\n0.506891 0.003808 0.004198 Co\n0.503667 0.000270 0.499620 Co\n0.505482 0.502765 0.006026 Co\n0.255990 0.753946 0.006927 Co\n0.757756 0.248732 0.999795 Co\n0.762217 0.757245 0.009522 Co\n0.125048 0.122055 0.491709 O\n0.127864 0.121965 0.994457 O\n0.124034 0.621882 0.490971 O\n0.131845 0.624601 0.996294 O\n0.622369 0.121405 0.491550 O\n0.632345 0.133336 0.994522 O\n0.623611 0.622695 0.491353 O\n0.635811 0.636560 0.994114 O\n0.132894 0.383997 0.013995 O\n0.132092 0.376724 0.506560 O\n0.132243 0.881803 0.015808 O\n0.132424 0.877435 0.506535 O\n0.627276 0.389394 0.009205 O\n0.631393 0.377041 0.506903 O\n0.637136 0.889541 0.013740 O\n0.629801 0.877914 0.506300 O\n0.375087 0.119071 0.491362 O\n0.376425 0.119601 0.994582 O\n0.373829 0.619699 0.490831 O\n0.383610 0.614549 0.994320 O\n0.872875 0.119464 0.491080 O\n0.877447 0.112159 0.995462 O\n0.873728 0.619943 0.491299 O\n0.885273 0.615171 0.994578 O\n0.379328 0.383382 0.014647 O\n0.380939 0.377929 0.504879 O\n0.376498 0.876992 0.011977 O\n0.382798 0.880120 0.506233 O\n0.881411 0.377672 0.010882 O\n0.881413 0.379309 0.506790 O\n0.884469 0.876474 0.015251 O\n0.880559 0.879455 0.506072 O\n0.097534 0.100566 0.143648 O\n0.081505 0.092536 0.639292 O\n0.088344 0.600301 0.139933 O\n0.081141 0.593911 0.639614 O\n0.598319 0.101399 0.144332 O\n0.587882 0.101658 0.647482 O\n0.590490 0.601290 0.141980 O\n0.578747 0.592508 0.637181 O\n0.441696 0.406584 0.357995 O\n0.442082 0.402879 0.857152 O\n0.435340 0.900172 0.348667 O\n0.442706 0.900649 0.856357 O\n0.940771 0.405857 0.360876 O\n0.942751 0.403236 0.859711 O\n0.943679 0.910097 0.359273 O\n0.942843 0.897484 0.855525 O\n0.332880 0.284160 0.141312 O\n0.330043 0.296817 0.638173 O\n0.332460 0.781684 0.137138 O\n0.329951 0.796719 0.637848 O\n0.835550 0.287667 0.143803 O\n0.831026 0.296390 0.639116 O\n0.842109 0.792984 0.142920 O\n0.828986 0.796149 0.637515 O\n0.188895 0.196819 0.357700 O\n0.191842 0.205677 0.860541 O\n0.190776 0.704026 0.359551 O\n0.192410 0.703471 0.860374 O\n0.685589 0.202478 0.360052 O\n0.694920 0.207259 0.863652 O\n0.686461 0.702817 0.358919 O\n0.694839 0.705376 0.856092 O\n0.424389 0.058308 0.238077 O\n0.433508 0.063553 0.751204 O\n0.425076 0.559205 0.239926 O\n0.433813 0.563879 0.750487 O\n0.924653 0.064615 0.241313 O\n0.934270 0.062386 0.750662 O\n0.936638 0.558760 0.248740 O\n0.934386 0.561798 0.750548 O\n0.184298 0.439042 0.249227 O\n0.183207 0.437692 0.750146 O\n0.171186 0.926034 0.239965 O\n0.183420 0.938268 0.750845 O\n0.684060 0.440278 0.249694 O\n0.684227 0.438395 0.749724 O\n0.684417 0.938758 0.250208 O\n0.684653 0.938141 0.751467 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.763317124115933,
"density_atomic": 0.07240009068025198,
"volume": 1988.9477851065426,
"volume_molar": 8.317863559862383,
"formula_full": "Sr28 Ca4 Fe24 Co8 O80",
"formula_reduced": "Sr7CaFe6(CoO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1043.24749455,
"energy_per_atom": -7.244774267708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -921.03949455,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 141.659815,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.865000Z",
"spacegroup": 1
},
{
"id": "mp-1096502",
"created_at": "2022-09-04T14:42:05.326170Z",
"structure_string": "Ba2 Hg1 Sb1\n1.0\n-6.800591 6.867817 9.496631\n6.800591 -6.867817 9.496631\n6.800591 6.867817 -9.496631\nBa Hg Sb\n2 1 1\ndirect\n0.224088 0.000000 0.224088 Ba\n0.775912 0.000000 0.775912 Ba\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Hg",
"Sb"
],
"chemical_system": "Ba-Hg-Sb",
"density": 0.5587678536721203,
"density_atomic": 0.002254576966411921,
"volume": 1774.1687507638553,
"volume_molar": 267.1073487273324,
"formula_full": "Ba2 Hg1 Sb1",
"formula_reduced": "Ba2HgSb",
"formula_anonymous": "ABC2",
"energy": -6.4025225,
"energy_per_atom": -1.600630625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.2105225,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.285000Z",
"spacegroup": 71
}
]
}