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=-decomposes_to&page=1769",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=1767",
"results": [
{
"id": "mp-1521068",
"created_at": "2022-09-04T14:48:22.704344Z",
"structure_string": "Ba8 Pr4 Hf4 O24\n1.0\n8.818455 -0.000000 -0.000000\n-0.000000 8.818455 0.000000\n0.000000 -0.000000 8.818455\nBa Pr Hf O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Pr\n0.250000 0.750000 0.750000 Pr\n0.750000 0.250000 0.750000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.750000 0.750000 Hf\n0.750000 0.250000 0.250000 Hf\n0.250000 0.750000 0.250000 Hf\n0.250000 0.250000 0.750000 Hf\n0.226208 0.276662 0.515324 O\n0.226208 0.723338 0.484676 O\n0.773792 0.276662 0.484676 O\n0.773792 0.723338 0.515324 O\n0.276662 0.515324 0.226208 O\n0.723338 0.484676 0.226208 O\n0.276662 0.484676 0.773792 O\n0.723338 0.515324 0.773792 O\n0.515324 0.226208 0.276662 O\n0.484676 0.226208 0.723338 O\n0.484676 0.773792 0.276662 O\n0.515324 0.773792 0.723338 O\n0.273792 0.223338 0.984676 O\n0.273792 0.776662 0.015324 O\n0.726208 0.223338 0.015324 O\n0.726208 0.776662 0.984676 O\n0.223338 0.984676 0.273792 O\n0.776662 0.015324 0.273792 O\n0.223338 0.015324 0.726208 O\n0.776662 0.984676 0.726208 O\n0.984676 0.273792 0.223338 O\n0.015324 0.273792 0.776662 O\n0.015324 0.726208 0.223338 O\n0.984676 0.726208 0.776662 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Hf",
"O"
],
"chemical_system": "Ba-Hf-O-Pr",
"density": 6.683607112543497,
"density_atomic": 0.05832872483326851,
"volume": 685.7684633829936,
"volume_molar": 10.324485538153235,
"formula_full": "Ba8 Pr4 Hf4 O24",
"formula_reduced": "Ba2PrHfO6",
"formula_anonymous": "ABC2D6",
"energy": -327.34174309,
"energy_per_atom": -8.183543577250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.85374309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9999655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:08.141000Z",
"spacegroup": 201
},
{
"id": "mp-1246260",
"created_at": "2022-09-04T14:48:22.705005Z",
"structure_string": "Sr40 Mn8 N32\n1.0\n9.796729 0.000000 -1.363538\n0.000000 15.636074 0.000000\n-3.938385 0.000000 12.772236\nSr Mn N\n40 8 32\ndirect\n0.431175 0.750000 0.718517 Sr\n0.568825 0.250000 0.281483 Sr\n0.486432 0.750000 0.166554 Sr\n0.513568 0.250000 0.833446 Sr\n0.150173 0.596661 0.772954 Sr\n0.849827 0.096661 0.227046 Sr\n0.849827 0.403339 0.227046 Sr\n0.150173 0.903339 0.772954 Sr\n0.728422 0.371066 0.562059 Sr\n0.271578 0.871066 0.437941 Sr\n0.271578 0.628934 0.437941 Sr\n0.728422 0.128934 0.562059 Sr\n0.863544 0.250000 0.820495 Sr\n0.136456 0.750000 0.179505 Sr\n0.204790 0.501119 0.031547 Sr\n0.795210 0.001119 0.968453 Sr\n0.795210 0.498881 0.968453 Sr\n0.204790 0.998881 0.031547 Sr\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.500000 Sr\n0.490026 0.386818 0.020179 Sr\n0.509974 0.886818 0.979821 Sr\n0.509974 0.613182 0.979821 Sr\n0.490026 0.113182 0.020179 Sr\n0.166010 0.355531 0.764552 Sr\n0.833990 0.855531 0.235448 Sr\n0.833990 0.644469 0.235448 Sr\n0.166010 0.144469 0.764552 Sr\n0.768955 0.632572 0.712202 Sr\n0.231045 0.132572 0.287798 Sr\n0.231045 0.367428 0.287798 Sr\n0.768955 0.867428 0.712202 Sr\n0.788646 0.750000 0.957251 Sr\n0.211354 0.250000 0.042749 Sr\n0.564956 0.485167 0.285046 Sr\n0.435045 0.985167 0.714955 Sr\n0.435045 0.514833 0.714955 Sr\n0.564956 0.014833 0.285046 Sr\n0.965235 0.250000 0.483764 Sr\n0.034765 0.750000 0.516236 Sr\n0.912528 0.456374 0.791421 Mn\n0.087472 0.956374 0.208579 Mn\n0.087472 0.543626 0.208579 Mn\n0.912528 0.043626 0.791421 Mn\n0.641542 0.750000 0.443749 Mn\n0.358458 0.250000 0.556251 Mn\n0.826583 0.250000 0.065145 Mn\n0.173417 0.750000 0.934855 Mn\n0.900060 0.250000 0.648269 N\n0.099940 0.750000 0.351731 N\n0.006508 0.750000 0.819372 N\n0.993492 0.250000 0.180628 N\n0.372629 0.371916 0.175244 N\n0.627371 0.871916 0.824756 N\n0.627371 0.628084 0.824756 N\n0.372629 0.128084 0.175244 N\n0.345690 0.484434 0.858335 N\n0.654310 0.984434 0.141665 N\n0.654310 0.515566 0.141665 N\n0.345690 0.015566 0.858335 N\n0.929012 0.490901 0.677175 N\n0.070988 0.990901 0.322825 N\n0.070988 0.509099 0.322825 N\n0.929012 0.009099 0.677175 N\n0.737535 0.340062 0.003226 N\n0.262465 0.840062 0.996774 N\n0.262465 0.659938 0.996774 N\n0.737535 0.159938 0.003226 N\n0.988095 0.608751 0.104033 N\n0.011905 0.108751 0.895967 N\n0.011905 0.391249 0.895967 N\n0.988095 0.891249 0.104033 N\n0.665598 0.750000 0.089462 N\n0.334402 0.250000 0.910538 N\n0.791117 0.383256 0.395961 N\n0.208883 0.883256 0.604039 N\n0.208883 0.616744 0.604039 N\n0.791117 0.116744 0.395961 N\n0.742144 0.750000 0.363381 N\n0.257856 0.250000 0.636619 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"N"
],
"chemical_system": "Mn-N-Sr",
"density": 3.895271504610395,
"density_atomic": 0.04272332042545417,
"volume": 1872.5136343180088,
"volume_molar": 14.09567585110277,
"formula_full": "Sr40 Mn8 N32",
"formula_reduced": "Sr5MnN4",
"formula_anonymous": "AB4C5",
"energy": -454.9119564900001,
"energy_per_atom": -5.686399456125001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -443.35995649,
"band_gap": 0.0486000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9989878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:18.725000Z",
"spacegroup": 11
},
{
"id": "mp-1244936",
"created_at": "2022-09-04T14:48:22.708237Z",
"structure_string": "Zn50 S50\n1.0\n13.744340 0.355981 -0.419891\n0.359045 13.519454 -0.155186\n-0.427064 -0.182685 12.717733\nZn S\n50 50\ndirect\n0.225868 0.889402 0.603032 Zn\n0.417035 0.569881 0.520775 Zn\n0.888567 0.036955 0.885777 Zn\n0.647683 0.478359 0.340298 Zn\n0.258513 0.725443 0.505399 Zn\n0.467205 0.012683 0.377304 Zn\n0.810646 0.663814 0.316375 Zn\n0.259593 0.116610 0.236263 Zn\n0.634500 0.487929 0.998266 Zn\n0.790339 0.847570 0.105256 Zn\n0.825563 0.400004 0.735143 Zn\n0.536914 0.880343 0.881481 Zn\n0.120010 0.063435 0.469300 Zn\n0.724201 0.156485 0.740842 Zn\n0.618809 0.044459 0.512427 Zn\n0.584031 0.758345 0.089303 Zn\n0.094350 0.877642 0.787884 Zn\n0.949025 0.031675 0.649513 Zn\n0.326634 0.184929 0.937059 Zn\n0.204936 0.499305 0.060649 Zn\n0.343660 0.012616 0.861185 Zn\n0.183241 0.076771 0.941568 Zn\n0.635076 0.283459 0.610245 Zn\n0.373196 0.765699 0.668266 Zn\n0.520762 0.413940 0.523756 Zn\n0.073171 0.659729 0.889409 Zn\n0.476869 0.267778 0.888213 Zn\n0.830225 0.335636 0.230377 Zn\n0.889496 0.212231 0.638786 Zn\n0.328004 0.289023 0.770323 Zn\n0.735571 0.598982 0.573301 Zn\n0.572813 0.947549 0.653504 Zn\n0.846596 0.140355 0.161316 Zn\n0.503726 0.235159 0.229092 Zn\n0.572576 0.447275 0.722577 Zn\n0.387479 0.697834 0.994208 Zn\n0.696223 0.157708 0.344705 Zn\n0.337502 0.399506 0.528222 Zn\n0.306787 0.545588 0.788839 Zn\n0.891183 0.120243 0.468925 Zn\n0.743013 0.649112 0.890021 Zn\n0.617538 0.911515 0.349180 Zn\n0.427443 0.509686 0.189508 Zn\n0.988222 0.609318 0.502576 Zn\n0.147105 0.511413 0.357695 Zn\n0.065167 0.327057 0.188491 Zn\n0.035193 0.952610 0.097247 Zn\n0.922196 0.456010 0.018610 Zn\n0.087420 0.403510 0.616310 Zn\n0.544883 0.134356 0.684487 Zn\n0.442289 0.851769 0.022755 S\n0.607591 0.359503 0.884350 S\n0.217617 0.987991 0.346762 S\n0.855608 0.243920 0.815725 S\n0.266852 0.377041 0.352666 S\n0.131650 0.082902 0.106827 S\n0.045824 0.790256 0.179655 S\n0.783947 0.555393 0.034933 S\n0.799519 -0.005283 0.735150 S\n0.979939 0.473219 0.737461 S\n0.027226 0.787299 0.012703 S\n0.535328 0.805137 0.716029 S\n0.047375 0.039621 0.828946 S\n0.521239 0.598621 0.069759 S\n0.840565 0.694107 0.498374 S\n0.927006 0.296918 0.085062 S\n0.502389 0.064553 0.853817 S\n0.037375 0.487883 0.894526 S\n0.441962 0.591089 0.715879 S\n0.352074 0.418233 0.036214 S\n0.377495 0.686374 0.385163 S\n0.720558 0.546537 0.743452 S\n0.328396 0.973573 0.468025 S\n0.904349 0.786157 0.231856 S\n0.424852 0.087031 0.217971 S\n0.061664 0.932594 0.552366 S\n0.309155 0.617295 0.254212 S\n0.563655 0.199923 0.445950 S\n0.800042 0.489576 0.301778 S\n0.023691 0.738534 0.743116 S\n0.694371 0.803240 0.953953 S\n0.244812 0.419396 0.685392 S\n0.260571 0.153560 0.664978 S\n0.930656 0.190211 0.317563 S\n0.144798 0.207390 0.571992 S\n0.174727 0.259678 0.312472 S\n0.592342 0.572820 0.478840 S\n0.681549 0.788231 0.242700 S\n0.786123 0.337253 0.562324 S\n0.271651 0.877709 0.787316 S\n0.364301 0.273869 0.091929 S\n0.119668 0.670716 0.425868 S\n0.078194 0.497455 0.161657 S\n0.248376 0.621248 0.936929 S\n0.692818 0.225364 0.183769 S\n0.762491 0.013830 0.421349 S\n0.511538 0.395357 0.295851 S\n0.018878 0.443170 0.458218 S\n0.391255 0.209090 0.605388 S\n0.868084 0.999569 0.060654 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4310130417864126,
"density_atomic": 0.04239498429155241,
"volume": 2358.769596712079,
"volume_molar": 14.204842531808573,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -331.82151107,
"energy_per_atom": -3.3182151106999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.67151107,
"band_gap": 1.2384,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:02.313000Z",
"spacegroup": 1
},
{
"id": "mp-1110975",
"created_at": "2022-09-04T14:48:22.709132Z",
"structure_string": "Cs2 Li1 Ce1 F6\n1.0\n0.000000 4.552957 4.552957\n4.552957 0.000000 4.552957\n4.552957 4.552957 0.000000\nCs Li Ce F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.745867 0.254133 0.254133 F\n0.254133 0.254133 0.745867 F\n0.254133 0.745867 0.745867 F\n0.254133 0.745867 0.254133 F\n0.745867 0.254133 0.745867 F\n0.745867 0.745867 0.254133 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Li",
"Ce",
"F"
],
"chemical_system": "Ce-Cs-F-Li",
"density": 4.634813902086704,
"density_atomic": 0.0529772436078923,
"volume": 188.76029251378884,
"volume_molar": 11.367410514168107,
"formula_full": "Cs2 Li1 Ce1 F6",
"formula_reduced": "Cs2LiCeF6",
"formula_anonymous": "ABC2D6",
"energy": -56.24452474,
"energy_per_atom": -5.624452474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.47252474,
"band_gap": 0.5298999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9991789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.271000Z",
"spacegroup": 225
},
{
"id": "mp-1191715",
"created_at": "2022-09-04T14:48:22.710748Z",
"structure_string": "Sm2 P4 H4 C2 O12\n1.0\n-0.030163 0.000000 -5.322993\n7.764613 0.000000 2.318211\n-3.867224 -7.108321 1.502391\nSm P H C O\n2 4 4 2 12\ndirect\n0.770646 0.770646 0.541292 Sm\n0.229354 0.229354 0.458708 Sm\n0.740947 0.366925 0.224727 P\n0.516220 0.142198 0.775273 P\n0.259053 0.633075 0.775273 P\n0.483780 0.857802 0.224727 P\n0.326575 0.095882 0.000000 H\n0.673425 0.904118 0.000000 H\n0.340600 0.317719 0.000000 H\n0.659400 0.682281 0.000000 H\n0.461423 0.228062 0.000000 C\n0.538577 0.771938 0.000000 C\n0.888383 0.583169 0.265216 O\n0.623167 0.317953 0.734784 O\n0.111617 0.416831 0.734784 O\n0.376833 0.682047 0.265216 O\n0.403663 0.605140 0.624204 O\n0.779460 0.980937 0.375796 O\n0.596337 0.394859 0.375796 O\n0.220540 0.019063 0.624204 O\n0.064881 0.736465 0.763510 O\n0.301371 0.972954 0.236490 O\n0.935119 0.263535 0.236490 O\n0.698629 0.027046 0.763510 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Sm",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-P-Sm",
"density": 3.6498341075667833,
"density_atomic": 0.08182836367486424,
"volume": 293.2968340337501,
"volume_molar": 7.3594784125566735,
"formula_full": "Sm2 P4 H4 C2 O12",
"formula_reduced": "SmP2H2CO6",
"formula_anonymous": "ABC2D2E6",
"energy": -174.24783156,
"energy_per_atom": -7.260326315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.00383156,
"band_gap": 0.0223999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9991898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:07.146000Z",
"spacegroup": 12
},
{
"id": "mp-1207829",
"created_at": "2022-09-04T14:48:22.711942Z",
"structure_string": "Yb12 Mn8 Al86\n1.0\n5.482265 -9.495561 0.000000\n5.482265 9.495561 0.000000\n0.000000 0.000000 17.570576\nYb Mn Al\n12 8 86\ndirect\n0.533262 0.000000 0.593959 Yb\n0.466738 0.000000 0.406041 Yb\n0.000000 0.533262 0.593959 Yb\n0.466738 0.000000 0.093959 Yb\n0.000000 0.533262 0.906041 Yb\n0.000000 0.466738 0.406041 Yb\n0.533262 0.000000 0.906041 Yb\n0.000000 0.466738 0.093959 Yb\n0.466738 0.466738 0.593959 Yb\n0.533262 0.533262 0.406041 Yb\n0.533262 0.533262 0.093959 Yb\n0.466738 0.466738 0.906041 Yb\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.731055 0.000000 0.750000 Mn\n0.268945 0.000000 0.250000 Mn\n0.000000 0.731055 0.750000 Mn\n0.000000 0.268945 0.250000 Mn\n0.268945 0.268945 0.750000 Mn\n0.731055 0.731055 0.250000 Mn\n0.145863 0.600215 0.750000 Al\n0.854137 0.399785 0.250000 Al\n0.399785 0.545648 0.750000 Al\n0.600215 0.145863 0.750000 Al\n0.600215 0.454352 0.250000 Al\n0.399785 0.854137 0.250000 Al\n0.454352 0.854137 0.750000 Al\n0.545648 0.399785 0.750000 Al\n0.545648 0.145863 0.250000 Al\n0.454352 0.600215 0.250000 Al\n0.854137 0.454352 0.750000 Al\n0.145863 0.545648 0.250000 Al\n0.154476 0.000000 0.115904 Al\n0.845524 0.000000 0.884096 Al\n0.000000 0.154476 0.115904 Al\n0.845524 0.000000 0.615904 Al\n0.000000 0.154476 0.384096 Al\n0.000000 0.845524 0.884096 Al\n0.154476 0.000000 0.384096 Al\n0.000000 0.845524 0.615904 Al\n0.845524 0.845524 0.115904 Al\n0.154476 0.154476 0.884096 Al\n0.154476 0.154476 0.615904 Al\n0.845524 0.845524 0.384096 Al\n0.246861 0.493722 0.500000 Al\n0.753139 0.506278 0.500000 Al\n0.506278 0.753139 0.500000 Al\n0.753139 0.506278 0.000000 Al\n0.493722 0.246861 0.000000 Al\n0.493722 0.246861 0.500000 Al\n0.246861 0.493722 0.000000 Al\n0.506278 0.753139 0.000000 Al\n0.246861 0.753139 0.500000 Al\n0.753139 0.246861 0.500000 Al\n0.753139 0.246861 0.000000 Al\n0.246861 0.753139 0.000000 Al\n0.144229 0.000000 0.750000 Al\n0.855771 0.000000 0.250000 Al\n0.000000 0.144229 0.750000 Al\n0.000000 0.855771 0.250000 Al\n0.855771 0.855771 0.750000 Al\n0.144229 0.144229 0.250000 Al\n0.333333 0.666667 0.627216 Al\n0.666667 0.333333 0.372784 Al\n0.666667 0.333333 0.127216 Al\n0.666667 0.333333 0.872784 Al\n0.333333 0.666667 0.872784 Al\n0.333333 0.666667 0.127216 Al\n0.333333 0.666667 0.372784 Al\n0.666667 0.333333 0.627216 Al\n0.248530 0.000000 0.532081 Al\n0.751470 0.000000 0.467919 Al\n0.000000 0.248530 0.532081 Al\n0.751470 0.000000 0.032081 Al\n0.000000 0.248530 0.967919 Al\n0.000000 0.751470 0.467919 Al\n0.248530 0.000000 0.967919 Al\n0.000000 0.751470 0.032081 Al\n0.751470 0.751470 0.532081 Al\n0.248530 0.248530 0.467919 Al\n0.248530 0.248530 0.032081 Al\n0.751470 0.751470 0.967919 Al\n0.156686 0.388929 0.666182 Al\n0.843314 0.611071 0.333818 Al\n0.611071 0.767757 0.666182 Al\n0.843314 0.611071 0.166182 Al\n0.388929 0.156686 0.833818 Al\n0.388929 0.232243 0.333818 Al\n0.156686 0.388929 0.833818 Al\n0.611071 0.843314 0.166182 Al\n0.232243 0.843314 0.666182 Al\n0.388929 0.232243 0.166182 Al\n0.767757 0.611071 0.833818 Al\n0.767757 0.156686 0.333818 Al\n0.611071 0.767757 0.833818 Al\n0.232243 0.388929 0.166182 Al\n0.611071 0.843314 0.333818 Al\n0.388929 0.156686 0.666182 Al\n0.767757 0.156686 0.166182 Al\n0.232243 0.388929 0.333818 Al\n0.232243 0.843314 0.833818 Al\n0.767757 0.611071 0.666182 Al\n0.843314 0.232243 0.833818 Al\n0.156686 0.767757 0.166182 Al\n0.156686 0.767757 0.333818 Al\n0.843314 0.232243 0.666182 Al\n",
"nsites": 106,
"nelements": 3,
"elements": [
"Yb",
"Mn",
"Al"
],
"chemical_system": "Al-Mn-Yb",
"density": 4.390099513125105,
"density_atomic": 0.05794409953890701,
"volume": 1829.349335713216,
"volume_molar": 10.393018112148571,
"formula_full": "Yb12 Mn8 Al86",
"formula_reduced": "Yb6Mn4Al43",
"formula_anonymous": "A4B6C43",
"energy": -436.94118599,
"energy_per_atom": -4.122086660283019,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -436.94118599,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.3725635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.355000Z",
"spacegroup": 193
},
{
"id": "mp-1095845",
"created_at": "2022-09-04T14:48:22.717411Z",
"structure_string": "Li1 Ti2 Os1\n1.0\n-5.249533 5.350918 7.480480\n5.249533 -5.350918 7.480480\n5.249533 5.350918 -7.480480\nLi Ti Os\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.292900 0.292900 Ti\n0.000000 0.707100 0.707100 Ti\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ti",
"Os"
],
"chemical_system": "Li-Os-Ti",
"density": 0.5786786497903298,
"density_atomic": 0.004759064249566804,
"volume": 840.5013654447093,
"volume_molar": 126.54043829200597,
"formula_full": "Li1 Ti2 Os1",
"formula_reduced": "LiTi2Os",
"formula_anonymous": "ABC2",
"energy": -17.3085216,
"energy_per_atom": -4.3271304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.3085216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7283528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:09.202000Z",
"spacegroup": 71
},
{
"id": "mp-1208831",
"created_at": "2022-09-04T14:48:22.721978Z",
"structure_string": "Sr2 H1 Br2\n1.0\n5.362899 0.000000 0.000000\n0.000000 5.362899 0.000000\n0.000000 0.000000 15.606904\nSr H Br\n2 1 2\ndirect\n0.500000 0.500000 0.146872 Sr\n0.500000 0.500000 0.853128 Sr\n0.500000 0.500000 0.000000 H\n0.500000 0.500000 0.679588 Br\n0.500000 0.500000 0.320412 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"H",
"Br"
],
"chemical_system": "Br-H-Sr",
"density": 1.243210526866458,
"density_atomic": 0.011139200202339597,
"volume": 448.8652604474993,
"volume_molar": 54.06259561377803,
"formula_full": "Sr2 H1 Br2",
"formula_reduced": "Sr2HBr2",
"formula_anonymous": "AB2C2",
"energy": -13.63672929,
"energy_per_atom": -2.727345858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.56872929,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2051502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:10.854000Z",
"spacegroup": 123
},
{
"id": "mp-974365",
"created_at": "2022-09-04T14:48:22.723646Z",
"structure_string": "Ru2 Au6\n1.0\n2.922280 -5.061538 0.000000\n2.922280 5.061538 0.000000\n0.000000 0.000000 4.704786\nRu Au\n2 6\ndirect\n0.333333 0.666667 0.750000 Ru\n0.666667 0.333333 0.250000 Ru\n0.169034 0.338069 0.250000 Au\n0.661931 0.830966 0.250000 Au\n0.169034 0.830966 0.250000 Au\n0.830966 0.661931 0.750000 Au\n0.338069 0.169034 0.750000 Au\n0.830966 0.169034 0.750000 Au\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ru",
"Au"
],
"chemical_system": "Au-Ru",
"density": 16.51170718279011,
"density_atomic": 0.05747987165977369,
"volume": 139.17915557210029,
"volume_molar": 10.476955821414077,
"formula_full": "Ru2 Au6",
"formula_reduced": "RuAu3",
"formula_anonymous": "AB3",
"energy": -35.0703768,
"energy_per_atom": -4.3837971,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.0703768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8407074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:43.982000Z",
"spacegroup": 194
},
{
"id": "mp-1100503",
"created_at": "2022-09-04T14:48:22.728923Z",
"structure_string": "Li9 Mn7 O16\n1.0\n3.021966 0.054768 0.253742\n0.036753 19.509943 -1.760162\n-0.075739 0.038879 5.111269\nLi Mn O\n9 7 16\ndirect\n0.943936 0.132775 0.701526 Li\n0.320320 0.368853 0.565716 Li\n0.687747 0.624609 0.437795 Li\n0.062253 0.875391 0.312205 Li\n0.429680 0.131147 0.184284 Li\n0.806064 0.367225 0.048474 Li\n0.187208 0.624727 0.936997 Li\n0.562792 0.875273 0.813003 Li\n0.375000 0.250000 0.875000 Li\n0.996923 0.000805 0.999438 Mn\n0.875000 0.250000 0.375000 Mn\n0.753077 0.499195 0.750562 Mn\n0.125034 0.749975 0.624940 Mn\n0.496472 0.000534 0.499377 Mn\n0.253528 0.499466 0.250623 Mn\n0.624966 0.750025 0.125060 Mn\n0.444196 0.057624 0.833297 O\n0.837203 0.309007 0.693517 O\n0.192237 0.558397 0.584492 O\n0.565935 0.808191 0.458598 O\n0.949506 0.056056 0.337059 O\n0.384887 0.303660 0.240743 O\n0.696188 0.558040 0.084514 O\n0.066115 0.808208 0.958320 O\n0.365113 0.196340 0.509257 O\n0.800494 0.443944 0.412941 O\n0.184065 0.691809 0.291402 O\n0.557763 0.941603 0.165508 O\n0.912797 0.190993 0.056483 O\n0.305804 0.442376 0.916703 O\n0.683885 0.691792 0.791680 O\n0.053812 0.941960 0.665486 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.866448151655944,
"density_atomic": 0.10598437933297153,
"volume": 301.9312864914317,
"volume_molar": 5.682102209685277,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -227.76073672,
"energy_per_atom": -7.1175230225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.09273672,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9980074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:19.044000Z",
"spacegroup": 2
},
{
"id": "mp-1781",
"created_at": "2022-09-04T14:48:22.730283Z",
"structure_string": "Nd2 Ru4\n1.0\n0.000000 3.840877 3.840877\n3.840877 0.000000 3.840877\n3.840877 3.840877 0.000000\nNd Ru\n2 4\ndirect\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Nd\n0.125000 0.125000 0.625000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.125000 Ru\n0.625000 0.125000 0.125000 Ru\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Nd",
"Ru"
],
"chemical_system": "Nd-Ru",
"density": 10.151102527995517,
"density_atomic": 0.05294562215753696,
"volume": 113.3238170692812,
"volume_molar": 11.374199630861701,
"formula_full": "Nd2 Ru4",
"formula_reduced": "NdRu2",
"formula_anonymous": "AB2",
"energy": -47.45075726,
"energy_per_atom": -7.908459543333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.45075726,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006689,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.301000Z",
"spacegroup": 227
},
{
"id": "mp-697575",
"created_at": "2022-09-04T14:48:22.733179Z",
"structure_string": "Rb8 Zn4 H16\n1.0\n6.091142 0.000000 0.000000\n0.000000 8.210884 0.000000\n0.000000 0.000000 10.694942\nRb Zn H\n8 4 16\ndirect\n0.250000 0.660675 0.093628 Rb\n0.250000 0.160675 0.406372 Rb\n0.750000 0.339325 0.906372 Rb\n0.750000 0.839325 0.593628 Rb\n0.250000 0.985085 0.813693 Rb\n0.250000 0.485085 0.686307 Rb\n0.750000 0.014915 0.186307 Rb\n0.750000 0.514915 0.313693 Rb\n0.250000 0.739775 0.417376 Zn\n0.250000 0.239775 0.082624 Zn\n0.750000 0.260225 0.582624 Zn\n0.750000 0.760225 0.917376 Zn\n0.026492 0.813603 0.347110 H\n0.473508 0.313603 0.152890 H\n0.526492 0.186397 0.652890 H\n0.973508 0.686397 0.847110 H\n0.973508 0.186397 0.652890 H\n0.526492 0.686397 0.847110 H\n0.473508 0.813603 0.347110 H\n0.026492 0.313603 0.152890 H\n0.250000 0.537729 0.408377 H\n0.250000 0.037729 0.091623 H\n0.750000 0.462271 0.591623 H\n0.750000 0.962271 0.908377 H\n0.250000 0.305657 0.934357 H\n0.250000 0.805657 0.565643 H\n0.750000 0.694343 0.065643 H\n0.750000 0.194343 0.434357 H\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"H"
],
"chemical_system": "H-Rb-Zn",
"density": 2.984927373545256,
"density_atomic": 0.05234689869525873,
"volume": 534.8931970736993,
"volume_molar": 11.50429330122942,
"formula_full": "Rb8 Zn4 H16",
"formula_reduced": "Rb2ZnH4",
"formula_anonymous": "AB2C4",
"energy": -76.27117295000001,
"energy_per_atom": -2.7239704625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.40717295,
"band_gap": 4.0139,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.85e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:28.965000Z",
"spacegroup": 62
}
]
}