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_magnetic&page=127",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=125",
"results": [
{
"id": "mp-1192299",
"created_at": "2022-09-04T14:39:06.312692Z",
"structure_string": "Sb8 Br2 O12\n1.0\n2.069363 9.582824 0.000000\n-2.069363 9.582824 0.000000\n0.000000 3.594375 10.253383\nSb Br O\n8 2 12\ndirect\n0.266948 0.266948 0.823826 Sb\n0.733052 0.733052 0.176174 Sb\n0.497057 0.497057 0.716613 Sb\n0.502943 0.502943 0.283387 Sb\n0.079272 0.079272 0.023679 Sb\n0.920728 0.920728 0.976321 Sb\n0.309978 0.309978 0.345754 Sb\n0.690022 0.690022 0.654246 Sb\n0.108550 0.108550 0.484315 Br\n0.891450 0.891450 0.515685 Br\n0.265634 0.265634 0.198669 O\n0.734366 0.734366 0.801331 O\n0.032186 0.032186 0.219674 O\n0.967814 0.967814 0.780326 O\n0.430021 0.430021 0.914868 O\n0.569979 0.569979 0.085132 O\n0.203360 0.203360 0.702960 O\n0.796640 0.796640 0.297040 O\n0.186257 0.186257 0.000072 O\n0.813743 0.813743 0.999928 O\n0.414800 0.414800 0.223269 O\n0.585200 0.585200 0.776731 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sb",
"Br",
"O"
],
"chemical_system": "Br-O-Sb",
"density": 5.414099236301328,
"density_atomic": 0.054099756887603705,
"volume": 406.6561712228513,
"volume_molar": 11.13154865466669,
"formula_full": "Sb8 Br2 O12",
"formula_reduced": "Sb4BrO6",
"formula_anonymous": "AB4C6",
"energy": -131.05899256,
"energy_per_atom": -5.957226934545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.74699256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0703868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.715000Z",
"spacegroup": 12
},
{
"id": "mp-1184840",
"created_at": "2022-09-04T14:39:15.099003Z",
"structure_string": "K3 Al1\n1.0\n5.771874 0.000000 0.000000\n0.000000 5.771874 0.000000\n0.000000 0.000000 5.771874\nK Al\n3 1\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Al"
],
"chemical_system": "Al-K",
"density": 1.2459309816489859,
"density_atomic": 0.02080220949209958,
"volume": 192.28726648095486,
"volume_molar": 28.949524627598503,
"formula_full": "K3 Al1",
"formula_reduced": "K3Al",
"formula_anonymous": "AB3",
"energy": -5.78302076,
"energy_per_atom": -1.44575519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.78302076,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.016000Z",
"spacegroup": 221
},
{
"id": "mp-540921",
"created_at": "2022-09-04T14:39:11.232560Z",
"structure_string": "Cs2 Cu2 F8\n1.0\n-3.156561 3.156561 6.172559\n3.156561 -3.156561 6.172559\n3.156561 3.156561 -6.172559\nCs Cu F\n2 2 8\ndirect\n0.750000 0.750000 0.000000 Cs\n0.250000 0.250000 0.000000 Cs\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.242895 0.742895 0.782881 F\n0.742895 0.960013 0.500000 F\n0.460013 0.242895 0.500000 F\n0.257105 0.039987 0.500000 F\n0.539987 0.757105 0.500000 F\n0.039987 0.539987 0.782881 F\n0.757105 0.257105 0.217119 F\n0.960013 0.460013 0.217119 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cs",
"Cu",
"F"
],
"chemical_system": "Cs-Cu-F",
"density": 3.6779381725142986,
"density_atomic": 0.04877840913764039,
"volume": 246.01048316559528,
"volume_molar": 12.34591465049021,
"formula_full": "Cs2 Cu2 F8",
"formula_reduced": "CsCuF4",
"formula_anonymous": "ABC4",
"energy": -52.10312102,
"energy_per_atom": -4.341926751666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.407121020000005,
"band_gap": 1.2737999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.417000Z",
"spacegroup": 140
},
{
"id": "mp-1210554",
"created_at": "2022-09-04T14:39:11.237859Z",
"structure_string": "Mo4 S4 I4\n1.0\n0.000000 5.249881 5.249881\n5.249881 0.000000 5.249881\n5.249881 5.249881 0.000000\nMo S I\n4 4 4\ndirect\n0.344804 0.344804 0.344804 Mo\n0.344804 0.344804 0.965587 Mo\n0.344804 0.965587 0.344804 Mo\n0.965587 0.344804 0.344804 Mo\n0.123696 0.123696 0.123696 S\n0.123696 0.123696 0.628912 S\n0.123696 0.628912 0.123696 S\n0.628912 0.123696 0.123696 S\n0.623510 0.623510 0.623510 I\n0.623510 0.623510 0.129469 I\n0.623510 0.129469 0.623510 I\n0.129469 0.623510 0.623510 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mo",
"S",
"I"
],
"chemical_system": "I-Mo-S",
"density": 5.850819299324364,
"density_atomic": 0.0414670244232576,
"volume": 289.3865708210682,
"volume_molar": 14.52272219615151,
"formula_full": "Mo4 S4 I4",
"formula_reduced": "MoSI",
"formula_anonymous": "ABC",
"energy": -76.82812157000001,
"energy_per_atom": -6.402343464166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.30012157,
"band_gap": 0.9080000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.692000Z",
"spacegroup": 216
},
{
"id": "mp-1217791",
"created_at": "2022-09-04T14:39:11.239657Z",
"structure_string": "Ta4 Cr6 Cu2\n1.0\n2.396324 -4.150555 0.000000\n2.396324 4.150555 0.000000\n0.000000 0.000000 8.323209\nTa Cr Cu\n4 6 2\ndirect\n0.333333 0.666667 0.433882 Ta\n0.666667 0.333333 0.566118 Ta\n0.666667 0.333333 0.933882 Ta\n0.333333 0.666667 0.066118 Ta\n0.828808 0.171192 0.250000 Cr\n0.828808 0.657616 0.250000 Cr\n0.342384 0.171192 0.250000 Cr\n0.171192 0.828808 0.750000 Cr\n0.171192 0.342384 0.750000 Cr\n0.657616 0.828808 0.750000 Cr\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"Cu"
],
"chemical_system": "Cr-Cu-Ta",
"density": 11.662833291665574,
"density_atomic": 0.07247842373381523,
"volume": 165.5665145819297,
"volume_molar": 8.308873799624777,
"formula_full": "Ta4 Cr6 Cu2",
"formula_reduced": "Ta2Cr3Cu",
"formula_anonymous": "AB2C3",
"energy": -113.70548323,
"energy_per_atom": -9.475456935833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.70548323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.340000Z",
"spacegroup": 194
},
{
"id": "mp-1202559",
"created_at": "2022-09-04T14:39:11.243340Z",
"structure_string": "Ga12 P16 H112 C28 N14 O64 F2\n1.0\n11.112588 -0.038190 -1.896594\n-4.094369 10.568235 -2.115874\n-0.017021 0.025156 21.657800\nGa P H C N O F\n12 16 112 28 14 64 2\ndirect\n0.661346 0.578919 0.073317 Ga\n0.338654 0.421081 0.926683 Ga\n0.327861 0.927465 0.425095 Ga\n0.672139 0.072535 0.574905 Ga\n0.163569 0.916368 0.255709 Ga\n0.836431 0.083632 0.744291 Ga\n0.490598 0.154700 0.326924 Ga\n0.509402 0.845300 0.673076 Ga\n0.535155 0.687642 0.829214 Ga\n0.464845 0.312358 0.170786 Ga\n0.851630 0.573721 0.256079 Ga\n0.148370 0.426279 0.743921 Ga\n0.247492 0.138534 0.378703 P\n0.752508 0.861466 0.621297 P\n0.729281 0.360800 0.122439 P\n0.270719 0.639200 0.877561 P\n0.851739 0.803854 0.193598 P\n0.148261 0.196146 0.806402 P\n0.392458 0.557443 0.682567 P\n0.607542 0.442557 0.317433 P\n0.624989 0.526060 0.921415 P\n0.375011 0.473940 0.078585 P\n0.621486 0.020073 0.423787 P\n0.378514 0.979927 0.576213 P\n0.147182 0.682438 0.311621 P\n0.852818 0.317562 0.688379 P\n0.371504 0.039168 0.178213 P\n0.628496 0.960832 0.821787 P\n0.254635 0.163446 0.558160 H\n0.745365 0.836554 0.441840 H\n0.216935 0.233447 0.497903 H\n0.783065 0.766553 0.502097 H\n0.291122 0.322669 0.575467 H\n0.708878 0.677331 0.424533 H\n0.257395 0.661386 0.058527 H\n0.742605 0.338614 0.941473 H\n0.224410 0.729893 0.997321 H\n0.775590 0.270107 0.002679 H\n0.291342 0.821355 0.074684 H\n0.708658 0.178645 0.925316 H\n0.564818 0.994179 0.121594 H\n0.435182 0.005821 0.878406 H\n0.706566 0.969899 0.145899 H\n0.293434 0.030101 0.854101 H\n0.705645 0.093524 0.111777 H\n0.294355 0.906476 0.888223 H\n0.414655 0.481970 0.383272 H\n0.585345 0.518030 0.616728 H\n0.273332 0.387257 0.395293 H\n0.726668 0.612743 0.604707 H\n0.279673 0.515865 0.363572 H\n0.720327 0.484135 0.636428 H\n0.832474 0.990703 0.275967 H\n0.167526 0.009297 0.724033 H\n0.966138 0.080510 0.335728 H\n0.033862 0.919490 0.664272 H\n0.818964 0.034513 0.353792 H\n0.181036 0.965487 0.646208 H\n0.467654 0.357653 0.666772 H\n0.532346 0.642347 0.333228 H\n0.594784 0.310898 0.683392 H\n0.405216 0.689102 0.316608 H\n0.439891 0.201782 0.658857 H\n0.560109 0.798218 0.341143 H\n0.148418 0.511598 0.214503 H\n0.851583 0.488402 0.785497 H\n0.180867 0.459080 0.143080 H\n0.819133 0.540920 0.856920 H\n0.026393 0.415413 0.150587 H\n0.973607 0.584587 0.849413 H\n0.029792 0.118803 0.536407 H\n0.970208 0.881197 0.463593 H\n0.107580 0.224340 0.614097 H\n0.892420 0.775660 0.385903 H\n0.947058 0.296140 0.554959 H\n0.052942 0.703860 0.445041 H\n0.104605 0.408293 0.566620 H\n0.895395 0.591707 0.433380 H\n0.022280 0.299303 0.489173 H\n0.977720 0.700697 0.510827 H\n0.103078 0.718048 0.109459 H\n0.896922 0.281952 0.890541 H\n0.033483 0.609786 0.031743 H\n0.966517 0.390214 0.968257 H\n0.940515 0.779897 0.046883 H\n0.059485 0.220103 0.953117 H\n0.019783 0.787137 0.982467 H\n0.980217 0.212863 0.017533 H\n0.095385 0.897612 0.059908 H\n0.904615 0.102388 0.940092 H\n0.566208 0.943683 0.011640 H\n0.433792 0.056317 0.988360 H\n0.579492 0.819190 0.046393 H\n0.420508 0.180810 0.953607 H\n0.733808 0.886841 0.972050 H\n0.266192 0.113159 0.027950 H\n0.816536 0.030036 0.033050 H\n0.183464 0.969964 0.966950 H\n0.810785 0.882979 0.050011 H\n0.189215 0.117021 0.949989 H\n0.427670 0.657685 0.464477 H\n0.572330 0.342315 0.535523 H\n0.412284 0.523604 0.496386 H\n0.587716 0.476396 0.503614 H\n0.266923 0.649986 0.526116 H\n0.733077 0.350014 0.473884 H\n0.175655 0.586151 0.444560 H\n0.824345 0.413849 0.555440 H\n0.187178 0.483440 0.495435 H\n0.812822 0.516560 0.504565 H\n0.747576 0.156787 0.286183 H\n0.252424 0.843213 0.713817 H\n0.897928 0.198669 0.264716 H\n0.102072 0.801331 0.735284 H\n0.897434 0.377911 0.348623 H\n0.102566 0.622089 0.651377 H\n0.855193 0.277526 0.400526 H\n0.144807 0.722474 0.599474 H\n0.010453 0.314218 0.382540 H\n0.989547 0.685782 0.617460 H\n0.558449 0.405060 0.781309 H\n0.441551 0.594940 0.218691 H\n0.394998 0.300146 0.757865 H\n0.605002 0.699854 0.242136 H\n0.513137 0.216368 0.831696 H\n0.486863 0.783632 0.168304 H\n0.475766 0.114860 0.753512 H\n0.524234 0.885140 0.246488 H\n0.634850 0.227235 0.788073 H\n0.365150 0.772765 0.211927 H\n0.081026 0.324665 0.240653 H\n0.918974 0.675335 0.759347 H\n0.230812 0.343497 0.220288 H\n0.769188 0.656503 0.779712 H\n0.065791 0.120601 0.170112 H\n0.934209 0.879399 0.829888 H\n0.115374 0.197358 0.110155 H\n0.884626 0.802642 0.889845 H\n0.962946 0.185520 0.128104 H\n0.037054 0.814480 0.871896 H\n0.093997 0.216164 0.561917 C\n0.906003 0.783836 0.438083 C\n0.039261 0.311060 0.541686 C\n0.960739 0.688940 0.458314 C\n0.093509 0.708436 0.057379 C\n0.906491 0.291564 0.942621 C\n0.034466 0.799002 0.034967 C\n0.965534 0.200998 0.965033 C\n0.631221 0.916828 0.044987 C\n0.368779 0.083172 0.955013 C\n0.755786 0.929927 0.024144 C\n0.244214 0.070073 0.975856 C\n0.360928 0.563691 0.463662 C\n0.639072 0.436309 0.536338 C\n0.240260 0.570694 0.483474 C\n0.759740 0.429306 0.516526 C\n0.851605 0.181004 0.304566 C\n0.148395 0.818996 0.695434 C\n0.907612 0.294358 0.362747 C\n0.092388 0.705642 0.637253 C\n0.493684 0.308329 0.755771 C\n0.506316 0.691671 0.244229 C\n0.532045 0.211104 0.783600 C\n0.467955 0.788896 0.216400 C\n0.128203 0.323522 0.200266 C\n0.871797 0.676478 0.799734 C\n0.063998 0.199557 0.148810 C\n0.936002 0.800443 0.851190 C\n0.223025 0.235097 0.547009 N\n0.776975 0.764903 0.452991 N\n0.225569 0.732093 0.045853 N\n0.774431 0.267907 0.954147 N\n0.655056 -0.000072 0.111132 N\n0.344944 0.000072 0.888868 N\n0.329159 0.480958 0.396603 N\n0.670841 0.519042 0.603397 N\n0.869333 0.065132 0.319714 N\n0.130667 0.934868 0.680286 N\n0.499158 0.292588 0.686377 N\n0.500842 0.707412 0.313623 N\n0.120429 0.434248 0.174558 N\n0.879571 0.565752 0.825442 N\n0.801866 0.713709 0.123560 O\n0.198134 0.286291 0.876440 O\n0.645073 0.604512 0.991642 O\n0.354927 0.395488 0.008358 O\n0.486171 0.420416 0.900187 O\n0.513829 0.579584 0.099813 O\n0.687336 0.428276 0.070847 O\n0.312664 0.571724 0.929153 O\n0.192459 0.781566 0.377895 O\n0.807541 0.218434 0.622105 O\n0.293745 0.075200 0.431641 O\n0.706255 0.924800 0.568359 O\n0.487703 0.919256 0.422306 O\n0.512297 0.080744 0.577694 O\n0.688220 0.102185 0.493903 O\n0.311780 0.897815 0.506097 O\n0.140047 0.746781 0.254702 O\n0.859953 0.253219 0.745298 O\n0.138863 0.035460 0.321156 O\n0.861137 0.964540 0.678844 O\n0.243281 0.956365 0.190073 O\n0.756719 0.043635 0.809927 O\n0.996254 0.875594 0.201545 O\n0.003746 0.124406 0.798455 O\n0.364300 0.210462 0.352836 O\n0.635700 0.789538 0.647164 O\n0.485130 0.091525 0.240639 O\n0.514870 0.908474 0.759361 O\n0.388396 0.677627 0.662682 O\n0.611604 0.322373 0.337318 O\n0.604298 0.113799 0.382958 O\n0.395702 0.886201 0.617042 O\n0.344196 0.155407 0.159811 O\n0.655804 0.844593 0.840189 O\n0.500612 0.590100 0.746072 O\n0.499388 0.409900 0.253928 O\n0.631977 0.620864 0.878171 O\n0.368023 0.379136 0.121829 O\n0.611646 0.298418 0.149730 O\n0.388354 0.701582 0.850270 O\n0.829518 0.720054 0.243995 O\n0.170482 0.279946 0.756005 O\n0.839520 0.462352 0.179824 O\n0.160480 0.537648 0.820176 O\n0.007060 0.593705 0.308618 O\n0.992940 0.406295 0.691382 O\n0.257974 0.488743 0.694331 O\n0.742026 0.511257 0.305669 O\n0.194901 0.234208 0.410526 O\n0.805099 0.765792 0.589474 O\n0.778300 0.262403 0.091481 O\n0.221700 0.737597 0.908519 O\n0.778361 0.893485 0.203082 O\n0.221639 0.106515 0.796918 O\n0.727577 0.469670 0.912839 O\n0.272423 0.530330 0.087161 O\n0.231756 0.602378 0.304934 O\n0.768244 0.397622 0.695066 O\n0.407970 0.965531 0.123461 O\n0.592030 0.034469 0.876539 O\n0.419928 0.465721 0.630576 O\n0.580072 0.534279 0.369424 O\n0.701619 0.947214 0.396840 O\n0.298381 0.052786 0.603160 O\n0.343553 0.966223 0.317670 F\n0.656447 0.033777 0.682330 F\n",
"nsites": 248,
"nelements": 7,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-Ga-H-N-O-P",
"density": 1.9866506545356952,
"density_atomic": 0.09761629704311203,
"volume": 2540.559389283854,
"volume_molar": 6.169196069115728,
"formula_full": "Ga12 P16 H112 C28 N14 O64 F2",
"formula_reduced": "Ga6P8H56C14N7O32F",
"formula_anonymous": "AB6C7D8E14F32G56",
"energy": -1490.44740552,
"energy_per_atom": -6.009868570645161,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1445.55540552,
"band_gap": 4.2694,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.501000Z",
"spacegroup": 2
},
{
"id": "mp-568791",
"created_at": "2022-09-04T14:39:11.246433Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n2.218977 4.022544 0.000000\n-2.218977 4.022544 0.000000\n0.000000 2.937134 12.047172\nCa Si Br\n3 1 2\ndirect\n0.819816 0.819816 0.508769 Ca\n0.284545 0.284545 0.121356 Ca\n0.706249 0.706249 0.910367 Ca\n0.995139 0.995139 0.015705 Si\n0.444499 0.444499 0.632037 Br\n0.194753 0.194753 0.387766 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"Si",
"Br"
],
"chemical_system": "Br-Ca-Si",
"density": 2.3790898667141933,
"density_atomic": 0.02789860832868282,
"volume": 215.06449100657628,
"volume_molar": 21.585810621989275,
"formula_full": "Ca3 Si1 Br2",
"formula_reduced": "Ca3SiBr2",
"formula_anonymous": "AB2C3",
"energy": -22.17140001,
"energy_per_atom": -3.6952333349999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.17440001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0619711,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.715000Z",
"spacegroup": 8
},
{
"id": "mp-769480",
"created_at": "2022-09-04T14:39:11.247459Z",
"structure_string": "Y16 Ga8 O36\n1.0\n6.093644 0.000000 0.000000\n0.000000 11.102197 0.000000\n0.000000 0.000000 11.530465\nY Ga O\n16 8 36\ndirect\n0.748888 0.084602 0.002492 Y\n0.251112 0.584602 0.002492 Y\n0.274542 0.289823 0.142123 Y\n0.725458 0.789823 0.142123 Y\n0.774542 0.289823 0.357877 Y\n0.225458 0.789823 0.357877 Y\n0.248888 0.084602 0.497508 Y\n0.751112 0.584602 0.497508 Y\n0.248888 0.415398 0.502492 Y\n0.751112 0.915398 0.502492 Y\n0.774542 0.210177 0.642123 Y\n0.225458 0.710177 0.642123 Y\n0.274542 0.210177 0.857877 Y\n0.725458 0.710177 0.857877 Y\n0.251112 0.915398 0.997508 Y\n0.748888 0.415398 0.997508 Y\n0.059727 0.037359 0.225183 Ga\n0.940273 0.537359 0.225183 Ga\n0.440273 0.537359 0.274817 Ga\n0.559727 0.037359 0.274817 Ga\n0.440273 0.962641 0.725183 Ga\n0.559727 0.462641 0.725183 Ga\n0.940273 0.962641 0.774817 Ga\n0.059727 0.462641 0.774817 Ga\n0.533381 0.250000 0.000000 O\n0.466619 0.750000 0.000000 O\n0.116781 0.109178 0.056808 O\n0.883219 0.609178 0.056808 O\n0.456034 0.466998 0.117990 O\n0.543966 0.966998 0.117990 O\n0.064638 0.873325 0.173968 O\n0.935362 0.373325 0.173968 O\n0.200897 0.633259 0.221928 O\n0.799103 0.133259 0.221928 O\n0.700897 0.633259 0.278072 O\n0.299103 0.133259 0.278072 O\n0.435362 0.373325 0.326032 O\n0.564638 0.873325 0.326032 O\n0.956034 0.466998 0.382010 O\n0.043966 0.966998 0.382010 O\n0.383219 0.609178 0.443192 O\n0.616781 0.109178 0.443192 O\n0.033381 0.250000 0.500000 O\n0.966619 0.750000 0.500000 O\n0.383219 0.890822 0.556808 O\n0.616781 0.390822 0.556808 O\n0.043966 0.533002 0.617990 O\n0.956034 0.033002 0.617990 O\n0.435362 0.126675 0.673968 O\n0.564638 0.626675 0.673968 O\n0.299103 0.366741 0.721928 O\n0.700897 0.866741 0.721928 O\n0.200897 0.866741 0.778072 O\n0.799103 0.366741 0.778072 O\n0.064638 0.626675 0.826032 O\n0.935362 0.126675 0.826032 O\n0.456034 0.033002 0.882010 O\n0.543966 0.533002 0.882010 O\n0.883219 0.890822 0.943192 O\n0.116781 0.390822 0.943192 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Y",
"Ga",
"O"
],
"chemical_system": "Ga-O-Y",
"density": 5.441524796676591,
"density_atomic": 0.07691630639327507,
"volume": 780.0686592153612,
"volume_molar": 7.829472113765628,
"formula_full": "Y16 Ga8 O36",
"formula_reduced": "Y4Ga2O9",
"formula_anonymous": "A2B4C9",
"energy": -507.2988311900001,
"energy_per_atom": -8.454980519833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.5668311900001,
"band_gap": 3.427,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.816000Z",
"spacegroup": 60
},
{
"id": "mp-1215058",
"created_at": "2022-09-04T14:39:07.895609Z",
"structure_string": "Ba6 Na12 Ge48 O108\n1.0\n-5.856504 -10.143763 -0.000000\n-5.856504 10.143763 0.000000\n0.000000 0.000000 -19.558096\nBa Na Ge O\n6 12 48 108\ndirect\n0.665776 0.665776 0.750000 Ba\n0.334224 0.334224 0.250000 Ba\n0.000000 0.334224 0.750000 Ba\n1.000000 0.665776 0.250000 Ba\n0.334224 0.000000 0.750000 Ba\n0.665776 1.000000 0.250000 Ba\n0.993014 0.329725 0.963376 Na\n0.006986 0.670275 0.036624 Na\n0.336711 0.006986 0.963376 Na\n0.663289 0.670275 0.536624 Na\n0.663289 0.993014 0.036624 Na\n0.336711 0.329725 0.463376 Na\n0.670275 0.663289 0.963376 Na\n0.329725 0.993014 0.536624 Na\n0.329725 0.336711 0.036624 Na\n0.670275 0.006986 0.463376 Na\n0.006986 0.336711 0.536624 Na\n0.993014 0.663289 0.463376 Na\n0.666667 0.333333 0.977258 Ge\n0.333333 0.666667 0.022742 Ge\n0.333333 0.666667 0.522742 Ge\n0.666667 0.333333 0.477258 Ge\n0.666667 0.333333 0.727176 Ge\n0.333333 0.666667 0.272824 Ge\n0.333333 0.666667 0.772824 Ge\n0.666667 0.333333 0.227176 Ge\n-0.000000 -0.000000 -0.000000 Ge\n-0.000000 -0.000000 0.500000 Ge\n0.826346 0.003853 0.874336 Ge\n0.173654 0.996147 0.125664 Ge\n0.177507 0.173654 0.874336 Ge\n0.822493 0.996147 0.625664 Ge\n0.822493 0.826346 0.125664 Ge\n0.177507 0.003853 0.374336 Ge\n0.996147 0.822493 0.874336 Ge\n0.003853 0.826346 0.625664 Ge\n0.003853 0.177507 0.125664 Ge\n0.996147 0.173654 0.374336 Ge\n0.173654 0.177507 0.625664 Ge\n0.826346 0.822493 0.374336 Ge\n0.661107 0.145906 0.851969 Ge\n0.338893 0.854094 0.148031 Ge\n0.484798 0.338893 0.851969 Ge\n0.515202 0.854094 0.648031 Ge\n0.515202 0.661107 0.148031 Ge\n0.484798 0.145906 0.351969 Ge\n0.854094 0.515202 0.851969 Ge\n0.145906 0.661107 0.648031 Ge\n0.145906 0.484798 0.148031 Ge\n0.854094 0.338893 0.351969 Ge\n0.338893 0.484798 0.648031 Ge\n0.661107 0.515202 0.351969 Ge\n0.511200 0.846186 0.893362 Ge\n0.488800 0.153814 0.106638 Ge\n0.334986 0.488800 0.893362 Ge\n0.665014 0.153814 0.606638 Ge\n0.665014 0.511200 0.106638 Ge\n0.334986 0.846186 0.393362 Ge\n0.153814 0.665014 0.893362 Ge\n0.846186 0.511200 0.606638 Ge\n0.846186 0.334986 0.106638 Ge\n0.153814 0.488800 0.393362 Ge\n0.488800 0.334986 0.606638 Ge\n0.511200 0.665014 0.393362 Ge\n-0.000000 -0.000000 0.750000 Ge\n-0.000000 -0.000000 0.250000 Ge\n0.735335 0.245814 0.923408 O\n0.264665 0.754186 0.076592 O\n0.510479 0.264665 0.923408 O\n0.489521 0.754186 0.576592 O\n0.489521 0.735335 0.076592 O\n0.510479 0.245814 0.423408 O\n0.754186 0.489521 0.923408 O\n0.245814 0.735335 0.576592 O\n0.245814 0.510479 0.076592 O\n0.754186 0.264665 0.423408 O\n0.264665 0.510479 0.576592 O\n0.735335 0.489521 0.423408 O\n0.676234 0.893675 0.920891 O\n0.323766 0.106325 0.079109 O\n0.217441 0.323766 0.920891 O\n0.782559 0.106325 0.579109 O\n0.782559 0.676234 0.079109 O\n0.217441 0.893675 0.420891 O\n0.106325 0.782559 0.920891 O\n0.893675 0.676234 0.579109 O\n0.893675 0.217441 0.079109 O\n0.106325 0.323766 0.420891 O\n0.323766 0.217441 0.579109 O\n0.676234 0.782559 0.420891 O\n0.817984 0.406660 0.782609 O\n0.182016 0.593340 0.217391 O\n0.588676 0.182016 0.782609 O\n0.411324 0.593340 0.717391 O\n0.411324 0.817984 0.217391 O\n0.588676 0.406660 0.282609 O\n0.593340 0.411324 0.782609 O\n0.406660 0.817984 0.717391 O\n0.406660 0.588676 0.217391 O\n0.593340 0.182016 0.282609 O\n0.182016 0.588676 0.717391 O\n0.817984 0.411324 0.282609 O\n0.937362 0.091351 0.941799 O\n0.062638 0.908649 0.058201 O\n0.153989 0.062638 0.941799 O\n0.846011 0.908649 0.558201 O\n0.846011 0.937362 0.058201 O\n0.153989 0.091351 0.441799 O\n0.908649 0.846011 0.941799 O\n0.091351 0.937362 0.558201 O\n0.091351 0.153989 0.058201 O\n0.908649 0.062638 0.441799 O\n0.062638 0.153989 0.558201 O\n0.937362 0.846011 0.441799 O\n0.793224 0.117992 0.827206 O\n0.206776 0.882008 0.172794 O\n0.324768 0.206776 0.827206 O\n0.675232 0.882008 0.672794 O\n0.675232 0.793224 0.172794 O\n0.324768 0.117992 0.327206 O\n0.882008 0.675232 0.827206 O\n0.117992 0.793224 0.672794 O\n0.117992 0.324768 0.172794 O\n0.882008 0.206776 0.327206 O\n0.206776 0.324768 0.672794 O\n0.793224 0.675232 0.327206 O\n0.479202 0.487074 0.866338 O\n0.520798 0.512926 0.133662 O\n0.007872 0.520798 0.866338 O\n0.992128 0.512926 0.633662 O\n0.992128 0.479202 0.133662 O\n0.007872 0.487074 0.366338 O\n0.512926 0.992128 0.866338 O\n0.487074 0.479202 0.633662 O\n0.487074 0.007872 0.133662 O\n0.512926 0.520798 0.366338 O\n0.520798 0.007872 0.633662 O\n0.479202 0.992128 0.366338 O\n0.847855 0.911370 0.808875 O\n0.152145 0.088630 0.191125 O\n0.063515 0.152145 0.808875 O\n0.936485 0.088630 0.691125 O\n0.936485 0.847855 0.191125 O\n0.063515 0.911370 0.308875 O\n0.088630 0.936485 0.808875 O\n0.911370 0.847855 0.691125 O\n0.911370 0.063515 0.191125 O\n0.088630 0.152145 0.308875 O\n0.152145 0.063515 0.691125 O\n0.847855 0.936485 0.308875 O\n0.402025 0.579425 0.968619 O\n0.597975 0.420575 0.031381 O\n0.177400 0.597975 0.968619 O\n0.822600 0.420575 0.531381 O\n0.822600 0.402025 0.031381 O\n0.177400 0.579425 0.468619 O\n0.420575 0.822600 0.968619 O\n0.579425 0.402025 0.531381 O\n0.579425 0.177400 0.031381 O\n0.420575 0.597975 0.468619 O\n0.597975 0.177400 0.531381 O\n0.402025 0.822600 0.468619 O\n0.485790 0.728975 0.829822 O\n0.514210 0.271025 0.170178 O\n0.243185 0.514210 0.829822 O\n0.756815 0.271025 0.670178 O\n0.756815 0.485790 0.170178 O\n0.243185 0.728975 0.329822 O\n0.271025 0.756815 0.829822 O\n0.728975 0.485790 0.670178 O\n0.728975 0.243185 0.170178 O\n0.271025 0.514210 0.329822 O\n0.514210 0.243185 0.670178 O\n0.485790 0.756815 0.329822 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-Na-O",
"density": 4.512254376921279,
"density_atomic": 0.07487815608213981,
"volume": 2323.7751716151442,
"volume_molar": 8.042586883942274,
"formula_full": "Ba6 Na12 Ge48 O108",
"formula_reduced": "BaNa2(Ge4O9)2",
"formula_anonymous": "AB2C8D18",
"energy": -1172.70909289,
"energy_per_atom": -6.739707430402299,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1098.51309289,
"band_gap": 3.0289,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.038000Z",
"spacegroup": 165
},
{
"id": "mp-8422",
"created_at": "2022-09-04T14:39:11.252539Z",
"structure_string": "Sr2 Al4 Se8\n1.0\n3.130514 -5.557605 0.000000\n3.130514 5.557605 0.000000\n0.000000 0.000000 11.141191\nSr Al Se\n2 4 8\ndirect\n0.500000 0.500000 0.250000 Sr\n0.500000 0.500000 0.750000 Sr\n0.241814 0.760527 0.000000 Al\n0.758186 0.239473 0.000000 Al\n0.760527 0.241814 0.500000 Al\n0.239473 0.758186 0.500000 Al\n0.000000 0.500000 0.333832 Se\n0.000000 0.500000 0.666168 Se\n0.500000 0.000000 0.833832 Se\n0.649939 0.818996 0.500000 Se\n0.350061 0.181004 0.500000 Se\n0.818996 0.649939 0.000000 Se\n0.181004 0.350061 0.000000 Se\n0.500000 0.000000 0.166168 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Al",
"Se"
],
"chemical_system": "Al-Se-Sr",
"density": 3.9186116207194415,
"density_atomic": 0.036112960547259265,
"volume": 387.6724529875884,
"volume_molar": 16.675843433326715,
"formula_full": "Sr2 Al4 Se8",
"formula_reduced": "Sr(AlSe2)2",
"formula_anonymous": "AB2C4",
"energy": -67.84101737,
"energy_per_atom": -4.845786955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.06501737,
"band_gap": 2.766,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005273,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.547000Z",
"spacegroup": 66
},
{
"id": "mp-1061123",
"created_at": "2022-09-04T14:39:07.899283Z",
"structure_string": "Ti1 Al1\n1.0\n3.179064 0.000000 0.000000\n0.000000 3.179064 0.000000\n0.000000 0.000000 3.179064\nTi Al\n1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Al\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ti",
"Al"
],
"chemical_system": "Al-Ti",
"density": 3.8684288137725438,
"density_atomic": 0.06224897180458448,
"volume": 32.129044737935814,
"volume_molar": 9.674281494809339,
"formula_full": "Ti1 Al1",
"formula_reduced": "TiAl",
"formula_anonymous": "AB",
"energy": -12.1717746,
"energy_per_atom": -6.0858873,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.1717746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1463045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.388000Z",
"spacegroup": 221
},
{
"id": "mp-867794",
"created_at": "2022-09-04T14:39:22.112334Z",
"structure_string": "Sc2 Cu1 Ir1\n1.0\n0.000000 3.235594 3.235594\n3.235594 0.000000 3.235594\n3.235594 3.235594 0.000000\nSc Cu Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Cu",
"Ir"
],
"chemical_system": "Cu-Ir-Sc",
"density": 8.472757722671535,
"density_atomic": 0.05904293411768728,
"volume": 67.74731066086592,
"volume_molar": 10.19959602277958,
"formula_full": "Sc2 Cu1 Ir1",
"formula_reduced": "Sc2CuIr",
"formula_anonymous": "ABC2",
"energy": -28.41577481,
"energy_per_atom": -7.1039437025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.41577481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.517000Z",
"spacegroup": 225
}
]
}