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=-energy_uncorrected&page=11574",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=11572",
"results": [
{
"id": "mp-1200780",
"created_at": "2022-09-04T14:45:28.353138Z",
"structure_string": "Pr8 Fe56 C4\n1.0\n8.776590 0.000000 0.000000\n0.000000 8.776590 0.000000\n0.000000 0.000000 11.966742\nPr Fe C\n8 56 4\ndirect\n0.239005 0.760995 0.500000 Pr\n0.760995 0.239005 0.500000 Pr\n0.260995 0.260995 0.000000 Pr\n0.739005 0.739005 0.000000 Pr\n0.642489 0.642489 0.500000 Pr\n0.357511 0.357511 0.500000 Pr\n0.857511 0.142489 0.000000 Pr\n0.142489 0.857511 0.000000 Pr\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.106609 Fe\n0.000000 0.000000 0.606609 Fe\n0.500000 0.500000 0.893391 Fe\n0.000000 0.000000 0.393391 Fe\n0.183071 0.816929 0.254847 Fe\n0.816929 0.183071 0.254847 Fe\n0.316929 0.316929 0.754847 Fe\n0.683071 0.683071 0.754847 Fe\n0.816929 0.183071 0.745153 Fe\n0.183071 0.816929 0.745153 Fe\n0.683071 0.683071 0.245153 Fe\n0.316929 0.316929 0.245153 Fe\n0.401825 0.598175 0.291028 Fe\n0.598175 0.401825 0.291028 Fe\n0.098175 0.098175 0.791028 Fe\n0.901825 0.901825 0.791028 Fe\n0.598175 0.401825 0.708972 Fe\n0.401825 0.598175 0.708972 Fe\n0.901825 0.901825 0.208972 Fe\n0.098175 0.098175 0.208972 Fe\n0.139924 0.536114 0.322528 Fe\n0.860076 0.463886 0.322528 Fe\n0.360076 0.036114 0.822528 Fe\n0.639924 0.963886 0.822528 Fe\n0.860076 0.463886 0.677472 Fe\n0.139924 0.536114 0.677472 Fe\n0.639924 0.963886 0.177472 Fe\n0.360076 0.036114 0.177472 Fe\n0.536114 0.139924 0.322528 Fe\n0.463886 0.860076 0.322528 Fe\n0.036114 0.360076 0.822528 Fe\n0.963886 0.639924 0.822528 Fe\n0.463886 0.860076 0.677472 Fe\n0.536114 0.139924 0.677472 Fe\n0.963886 0.639924 0.177472 Fe\n0.036114 0.360076 0.177472 Fe\n0.933712 0.725462 0.378963 Fe\n0.066288 0.274538 0.378963 Fe\n0.566288 0.225462 0.878963 Fe\n0.433712 0.774538 0.878963 Fe\n0.066288 0.274538 0.621037 Fe\n0.933712 0.725462 0.621037 Fe\n0.433712 0.774538 0.121037 Fe\n0.566288 0.225462 0.121037 Fe\n0.725462 0.933712 0.378963 Fe\n0.274538 0.066288 0.378963 Fe\n0.225462 0.566288 0.878963 Fe\n0.774538 0.433712 0.878963 Fe\n0.274538 0.066288 0.621037 Fe\n0.725462 0.933712 0.621037 Fe\n0.774538 0.433712 0.121037 Fe\n0.225462 0.566288 0.121037 Fe\n0.875035 0.875035 0.500000 C\n0.124965 0.124965 0.500000 C\n0.624965 0.375035 0.000000 C\n0.375035 0.624965 0.000000 C\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Pr",
"Fe",
"C"
],
"chemical_system": "C-Fe-Pr",
"density": 7.750950147922931,
"density_atomic": 0.07377026838704119,
"volume": 921.7805694190097,
"volume_molar": 8.163371086579748,
"formula_full": "Pr8 Fe56 C4",
"formula_reduced": "Pr2Fe14C",
"formula_anonymous": "AB2C14",
"energy": -549.3452831,
"energy_per_atom": -8.078607104411764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.3452831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 122.4320589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.364000Z",
"spacegroup": 136
},
{
"id": "mp-774311",
"created_at": "2022-09-04T14:47:01.559307Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n6.669476 7.266204 0.000000\n-6.669476 7.266204 0.000000\n0.000000 0.751081 9.779307\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.988094 0.513217 0.246976 Li\n0.023068 0.250441 0.386642 Li\n0.774756 0.563605 0.467454 Li\n0.771942 0.734587 0.179926 Li\n0.749559 0.976932 0.613358 Li\n0.627416 0.749107 0.809095 Li\n0.486783 0.011906 0.753024 Li\n0.436395 0.225244 0.532546 Li\n0.308289 0.919238 0.979965 Li\n0.265413 0.228058 0.820074 Li\n0.250893 0.372584 0.190905 Li\n0.080762 0.691711 0.020035 Li\n0.466355 0.533645 0.500000 Mn\n0.257185 0.973555 0.277573 Mn\n0.243750 0.756250 0.500000 Mn\n0.026445 0.742815 0.722427 Mn\n0.972011 0.247537 0.782320 V\n0.752708 0.247292 0.000000 V\n0.752463 0.027989 0.217680 V\n0.528241 0.471759 0.000000 V\n0.946492 0.816675 0.405475 P\n0.827334 0.946329 0.903039 P\n0.840384 0.548249 0.931715 P\n0.675815 0.340716 0.301737 P\n0.659284 0.324185 0.698263 P\n0.556091 0.837507 0.425321 P\n0.451751 0.159616 0.068285 P\n0.350137 0.687778 0.800500 P\n0.312222 0.649863 0.199500 P\n0.162493 0.443909 0.574679 P\n0.183325 0.053508 0.594525 P\n0.053671 0.172666 0.096961 P\n0.967780 0.872571 0.870050 O\n0.907354 0.824231 0.559255 O\n0.883748 0.611745 0.794058 O\n0.890480 0.953342 0.333935 O\n0.895198 0.692419 0.342256 O\n0.874847 0.389471 0.928930 O\n0.902194 0.601535 0.056263 O\n0.893997 0.163299 0.124801 O\n0.836701 0.106003 0.875199 O\n0.817368 0.310830 0.673758 O\n0.791386 0.910275 0.057429 O\n0.799116 0.405593 0.348389 O\n0.714975 0.912299 0.813146 O\n0.678128 0.580113 0.946925 O\n0.689170 0.182632 0.326242 O\n0.667237 0.377414 0.138398 O\n0.632716 0.879109 0.288204 O\n0.597296 0.904598 0.550574 O\n0.622586 0.332763 0.861602 O\n0.612448 0.462676 0.630817 O\n0.589100 0.676527 0.438942 O\n0.594407 0.200884 0.651611 O\n0.610529 0.125153 0.071070 O\n0.537324 0.387552 0.369183 O\n0.426760 0.807245 0.841492 O\n0.449820 0.581052 0.139453 O\n0.418948 0.550180 0.860547 O\n0.399539 0.873624 0.409434 O\n0.371802 0.675630 0.640904 O\n0.398465 0.097806 0.943737 O\n0.419887 0.321872 0.053075 O\n0.388255 0.116252 0.205942 O\n0.324370 0.628198 0.359096 O\n0.301373 0.800595 0.149591 O\n0.323473 0.410900 0.561058 O\n0.307581 0.104802 0.657744 O\n0.199405 0.698627 0.850409 O\n0.181811 0.894615 0.624402 O\n0.192755 0.573240 0.158508 O\n0.175769 0.092646 0.440745 O\n0.126376 0.600461 0.590566 O\n0.105385 0.818189 0.375598 O\n0.120891 0.367284 0.711796 O\n0.089725 0.208614 0.942571 O\n0.095402 0.402704 0.449426 O\n0.127429 0.032220 0.129950 O\n0.087701 0.285025 0.186854 O\n0.046658 0.109520 0.666065 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.884460699396281,
"density_atomic": 0.08440197526642391,
"volume": 947.8451155612341,
"volume_molar": 7.135070880735274,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -595.8075466299999,
"energy_per_atom": -7.447594332874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.35954663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3757023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.844000Z",
"spacegroup": 5
},
{
"id": "mp-1199850",
"created_at": "2022-09-04T14:42:10.409621Z",
"structure_string": "Bi2 H36 C6 S6 O36 F18\n1.0\n7.036836 -12.188157 0.000000\n7.036836 12.188157 0.000000\n0.000000 0.000000 7.311791\nBi H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n0.362454 0.869174 0.541224 H\n0.130826 0.493280 0.541224 H\n0.506720 0.637546 0.541224 H\n0.637546 0.130826 0.041224 H\n0.869174 0.506720 0.041224 H\n0.493280 0.362454 0.041224 H\n0.637546 0.130826 0.458776 H\n0.869174 0.506720 0.458776 H\n0.493280 0.362454 0.458776 H\n0.362454 0.869174 0.958776 H\n0.130826 0.493280 0.958776 H\n0.506720 0.637546 0.958776 H\n0.275946 0.767775 0.425833 H\n0.232225 0.508171 0.425833 H\n0.491829 0.724054 0.425833 H\n0.724054 0.232225 0.925833 H\n0.767775 0.491829 0.925833 H\n0.508171 0.275946 0.925833 H\n0.724054 0.232225 0.574167 H\n0.767775 0.491829 0.574167 H\n0.508171 0.275946 0.574167 H\n0.275946 0.767775 0.074167 H\n0.232225 0.508171 0.074167 H\n0.491829 0.724054 0.074167 H\n0.097918 0.644981 0.640995 H\n0.355019 0.452937 0.640995 H\n0.547063 0.902082 0.640995 H\n0.902082 0.355019 0.140995 H\n0.644981 0.547063 0.140995 H\n0.452937 0.097918 0.140995 H\n0.902082 0.355019 0.359005 H\n0.644981 0.547063 0.359005 H\n0.452937 0.097918 0.359005 H\n0.097918 0.644981 0.859005 H\n0.355019 0.452937 0.859005 H\n0.547063 0.902082 0.859005 H\n0.231835 0.008743 0.750000 C\n0.991257 0.223092 0.750000 C\n0.776908 0.768165 0.750000 C\n0.768165 0.991257 0.250000 C\n0.008743 0.776908 0.250000 C\n0.223092 0.231835 0.250000 C\n0.382357 0.059019 0.750000 S\n0.940981 0.323338 0.750000 S\n0.676662 0.617643 0.750000 S\n0.617643 0.940981 0.250000 S\n0.059019 0.676662 0.250000 S\n0.323338 0.382357 0.250000 S\n0.340694 0.793280 0.505982 O\n0.206720 0.547414 0.505982 O\n0.452586 0.659306 0.505982 O\n0.659306 0.206720 0.005982 O\n0.793280 0.452586 0.005982 O\n0.547414 0.340694 0.005982 O\n0.659306 0.206720 0.494018 O\n0.793280 0.452586 0.494018 O\n0.547414 0.340694 0.494018 O\n0.340694 0.793280 0.994018 O\n0.206720 0.547414 0.994018 O\n0.452586 0.659306 0.994018 O\n0.143250 0.656417 0.750000 O\n0.343583 0.486833 0.750000 O\n0.513167 0.856750 0.750000 O\n0.856750 0.343583 0.250000 O\n0.656417 0.513167 0.250000 O\n0.486833 0.143250 0.250000 O\n0.399435 0.013509 0.580972 O\n0.986491 0.385926 0.580972 O\n0.614074 0.600565 0.580972 O\n0.600565 0.986491 0.080972 O\n0.013509 0.614074 0.080972 O\n0.385926 0.399435 0.080972 O\n0.600565 0.986491 0.419028 O\n0.013509 0.614074 0.419028 O\n0.385926 0.399435 0.419028 O\n0.399435 0.013509 0.919028 O\n0.986491 0.385926 0.919028 O\n0.614074 0.600565 0.919028 O\n0.434167 0.178810 0.750000 O\n0.821190 0.255357 0.750000 O\n0.744643 0.565833 0.750000 O\n0.565833 0.821190 0.250000 O\n0.178810 0.744643 0.250000 O\n0.255357 0.434167 0.250000 O\n0.176069 0.897609 0.750000 F\n0.102391 0.278460 0.750000 F\n0.721540 0.823931 0.750000 F\n0.823931 0.102391 0.250000 F\n0.897609 0.721540 0.250000 F\n0.278460 0.176069 0.250000 F\n0.203845 0.044844 0.599579 F\n0.955156 0.159001 0.599579 F\n0.840999 0.796155 0.599579 F\n0.796155 0.955156 0.099579 F\n0.044844 0.840999 0.099579 F\n0.159001 0.203845 0.099579 F\n0.796155 0.955156 0.400421 F\n0.044844 0.840999 0.400421 F\n0.159001 0.203845 0.400421 F\n0.203845 0.044844 0.900421 F\n0.955156 0.159001 0.900421 F\n0.840999 0.796155 0.900421 F\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Bi",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Bi-C-F-H-O-S",
"density": 2.166884735515877,
"density_atomic": 0.08292091871833249,
"volume": 1254.2070397612138,
"volume_molar": 7.262510899639373,
"formula_full": "Bi2 H36 C6 S6 O36 F18",
"formula_reduced": "BiH18C3S3(O2F)9",
"formula_anonymous": "AB3C3D9E18F18",
"energy": -582.43747293,
"energy_per_atom": -5.600360316634616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.38947293,
"band_gap": 0.0001000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0486937,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.738000Z",
"spacegroup": 176
},
{
"id": "mp-687255",
"created_at": "2022-09-04T14:41:29.959820Z",
"structure_string": "K10 Ce2 Fe4 N24 O48\n1.0\n10.504456 0.000000 0.000000\n0.000000 10.504456 0.000000\n0.000000 0.000000 10.504456\nK Ce Fe N O\n10 2 4 24 48\ndirect\n0.250000 0.250000 0.750000 K\n0.250000 0.750000 0.250000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.750000 0.250000 0.250000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.250000 Fe\n0.250000 0.750000 0.750000 Fe\n0.750000 0.250000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.252642 0.255279 0.437905 N\n0.562095 0.747358 0.255279 N\n0.437905 0.747358 0.744721 N\n0.255279 0.562095 0.747358 N\n0.747358 0.744721 0.437905 N\n0.755279 0.062095 0.752642 N\n0.062095 0.752642 0.755279 N\n0.562095 0.252642 0.744721 N\n0.255279 0.437905 0.252642 N\n0.752642 0.244721 0.937905 N\n0.744721 0.562095 0.252642 N\n0.247358 0.244721 0.062095 N\n0.252642 0.744721 0.562095 N\n0.755279 0.937905 0.247358 N\n0.437905 0.252642 0.255279 N\n0.244721 0.937905 0.752642 N\n0.244721 0.062095 0.247358 N\n0.937905 0.752642 0.244721 N\n0.744721 0.437905 0.747358 N\n0.747358 0.255279 0.562095 N\n0.247358 0.755279 0.937905 N\n0.752642 0.755279 0.062095 N\n0.937905 0.247358 0.755279 N\n0.062095 0.247358 0.244721 N\n0.255766 0.000731 0.652337 O\n0.755766 0.500731 0.847663 O\n0.152337 0.755766 0.499269 O\n0.999269 0.347663 0.255766 O\n0.652337 0.255766 0.000731 O\n0.999805 0.855917 0.227149 O\n0.144083 0.227149 0.000195 O\n0.727149 0.500195 0.355917 O\n0.347663 0.744234 0.000731 O\n0.772851 0.999805 0.144083 O\n0.847663 0.755766 0.500731 O\n0.144083 0.772851 0.999805 O\n0.499269 0.152337 0.755766 O\n0.644083 0.727149 0.499805 O\n0.772851 0.000195 0.855917 O\n0.652337 0.744234 0.999269 O\n0.644083 0.272851 0.500195 O\n0.000731 0.652337 0.255766 O\n0.847663 0.244234 0.499269 O\n0.855917 0.772851 0.000195 O\n0.272851 0.500195 0.644083 O\n0.000731 0.347663 0.744234 O\n0.999805 0.144083 0.772851 O\n0.499269 0.847663 0.244234 O\n0.755766 0.499269 0.152337 O\n0.000195 0.144083 0.227149 O\n0.152337 0.244234 0.500731 O\n0.744234 0.000731 0.347663 O\n0.347663 0.255766 0.999269 O\n0.272851 0.499805 0.355917 O\n0.500195 0.355917 0.727149 O\n0.355917 0.727149 0.500195 O\n0.999269 0.652337 0.744234 O\n0.499805 0.644083 0.727149 O\n0.500731 0.847663 0.755766 O\n0.255766 0.999269 0.347663 O\n0.500195 0.644083 0.272851 O\n0.500731 0.152337 0.244234 O\n0.744234 0.999269 0.652337 O\n0.244234 0.499269 0.847663 O\n0.855917 0.227149 0.999805 O\n0.000195 0.855917 0.772851 O\n0.227149 0.000195 0.144083 O\n0.355917 0.272851 0.499805 O\n0.244234 0.500731 0.152337 O\n0.727149 0.499805 0.644083 O\n0.499805 0.355917 0.272851 O\n0.227149 0.999805 0.855917 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"K",
"Ce",
"Fe",
"N",
"O"
],
"chemical_system": "Ce-Fe-K-N-O",
"density": 2.8633990586245406,
"density_atomic": 0.07592100935426326,
"volume": 1159.099447550462,
"volume_molar": 7.93211366816718,
"formula_full": "K10 Ce2 Fe4 N24 O48",
"formula_reduced": "K5CeFe2(NO2)12",
"formula_anonymous": "AB2C5D12E24",
"energy": -591.39628453,
"energy_per_atom": -6.7204123242045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.39628453,
"band_gap": 2.1249,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2788505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.553000Z",
"spacegroup": 201
},
{
"id": "mp-695095",
"created_at": "2022-09-04T14:46:01.516178Z",
"structure_string": "Ca19 Si6 S6 Cl2 O48\n1.0\n13.784762 0.000000 0.000000\n0.000000 9.720762 0.000000\n0.000000 4.850104 8.459015\nCa Si S Cl O\n19 6 6 2 48\ndirect\n0.000000 0.020215 0.725596 Ca\n0.500000 0.020724 0.739857 Ca\n0.000000 0.292729 0.956887 Ca\n0.500000 0.278114 0.957714 Ca\n0.876723 0.671524 0.670942 Ca\n0.123277 0.671524 0.670942 Ca\n0.631443 0.657639 0.685618 Ca\n0.368557 0.657639 0.685618 Ca\n0.748995 0.257714 0.748216 Ca\n0.251005 0.257714 0.748216 Ca\n0.500000 0.731823 0.259229 Ca\n0.872133 0.340849 0.347391 Ca\n0.630121 0.326258 0.354974 Ca\n0.369879 0.326258 0.354974 Ca\n0.127867 0.340849 0.347391 Ca\n0.751336 0.747860 0.975005 Ca\n0.248664 0.747860 0.975005 Ca\n0.750268 0.024079 0.268175 Ca\n0.249732 0.024079 0.268175 Ca\n0.749428 0.390940 0.977708 Si\n0.250572 0.390940 0.977708 Si\n0.749381 0.966970 0.631007 Si\n0.250619 0.966970 0.631007 Si\n0.000000 0.368007 0.607211 Si\n0.500000 0.386306 0.585213 Si\n0.252325 0.644642 0.390477 S\n0.747675 0.644642 0.390477 S\n0.000000 0.025726 0.362946 S\n0.500000 0.031552 0.374154 S\n0.000000 0.599762 0.034025 S\n0.500000 0.580937 0.038607 S\n0.647629 0.989807 0.014595 Cl\n0.352371 0.989807 0.014595 Cl\n0.841582 0.914483 0.756243 O\n0.649226 0.897439 0.738007 O\n0.350774 0.897439 0.738007 O\n0.158418 0.914483 0.756243 O\n0.000000 0.655240 0.859442 O\n0.500000 0.639541 0.865863 O\n0.765839 0.585383 0.873335 O\n0.234161 0.585383 0.873335 O\n0.834684 0.298294 0.937434 O\n0.349783 0.368710 0.896286 O\n0.650217 0.368710 0.896286 O\n0.165316 0.298294 0.937434 O\n0.241849 0.866677 0.534372 O\n0.758151 0.866677 0.534372 O\n0.000000 0.492394 0.678356 O\n0.500000 0.514929 0.647443 O\n0.000000 0.858271 0.491792 O\n0.500000 0.858102 0.482102 O\n0.765273 0.546549 0.566515 O\n0.234727 0.546549 0.566515 O\n0.906384 0.244481 0.676781 O\n0.405260 0.266800 0.643146 O\n0.093616 0.244481 0.676781 O\n0.594740 0.266800 0.643146 O\n0.651116 0.721929 0.370263 O\n0.177798 0.766673 0.312618 O\n0.822202 0.766673 0.312618 O\n0.348884 0.721929 0.370263 O\n0.000000 0.444840 0.415321 O\n0.500000 0.470792 0.389358 O\n0.751131 0.158154 0.506054 O\n0.248869 0.158154 0.506054 O\n0.745942 0.535412 0.323077 O\n0.254058 0.535412 0.323077 O\n0.000000 0.128480 0.439636 O\n0.500000 0.119765 0.464501 O\n0.088416 0.653844 0.077753 O\n0.911584 0.653844 0.077753 O\n0.587206 0.639317 0.084396 O\n0.412794 0.639317 0.084396 O\n0.000000 0.419671 0.120305 O\n0.500000 0.403620 0.127126 O\n0.745893 0.322489 0.169895 O\n0.254107 0.322489 0.169895 O\n0.085656 0.067712 0.258542 O\n0.914344 0.067712 0.258542 O\n0.586499 0.084002 0.270135 O\n0.413501 0.084002 0.270135 O\n",
"nsites": 81,
"nelements": 5,
"elements": [
"Ca",
"Si",
"S",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-O-S-Si",
"density": 2.873196827056635,
"density_atomic": 0.07146043267981672,
"volume": 1133.4943963035594,
"volume_molar": 8.427238031125011,
"formula_full": "Ca19 Si6 S6 Cl2 O48",
"formula_reduced": "Ca19Si6S6(ClO24)2",
"formula_anonymous": "A2B6C6D19E48",
"energy": -583.61159427,
"energy_per_atom": -7.20508141074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.40759427,
"band_gap": 3.965500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.995000Z",
"spacegroup": 6
},
{
"id": "mp-560414",
"created_at": "2022-09-04T14:43:14.916718Z",
"structure_string": "Te16 Mo4 O20 F80\n1.0\n11.736393 0.000000 0.000000\n0.000000 9.452796 0.000000\n0.000000 4.606641 20.285838\nTe Mo O F\n16 4 20 80\ndirect\n0.867492 0.302259 0.958382 Te\n0.530894 0.471768 0.768263 Te\n0.866333 0.785542 0.461591 Te\n0.133667 0.214458 0.538409 Te\n0.030894 0.528232 0.731737 Te\n0.469106 0.528232 0.231737 Te\n0.132508 0.697741 0.041618 Te\n0.741533 0.980344 0.206682 Te\n0.241533 0.019656 0.293318 Te\n0.632508 0.302259 0.458382 Te\n0.366333 0.214458 0.038409 Te\n0.633667 0.785542 0.961591 Te\n0.969106 0.471768 0.268263 Te\n0.258467 0.019656 0.793318 Te\n0.758467 0.980344 0.706682 Te\n0.367492 0.697741 0.541618 Te\n0.335581 0.329563 0.658649 Mo\n0.164419 0.329563 0.158649 Mo\n0.835581 0.670437 0.841351 Mo\n0.664419 0.670437 0.341351 Mo\n0.355046 0.506794 0.593453 O\n0.598983 0.568027 0.277116 O\n0.734781 0.796384 0.266189 O\n0.782567 0.724300 0.394725 O\n0.855046 0.493206 0.906547 O\n0.765219 0.796384 0.766189 O\n0.901017 0.568027 0.777116 O\n0.098983 0.431973 0.222884 O\n0.644954 0.493206 0.406547 O\n0.447258 0.230731 0.642669 O\n0.144954 0.506794 0.093453 O\n0.401017 0.431973 0.722884 O\n0.265219 0.203616 0.733811 O\n0.052742 0.230731 0.142669 O\n0.217433 0.275700 0.605275 O\n0.717433 0.724300 0.894725 O\n0.282567 0.275700 0.105275 O\n0.552742 0.769269 0.357331 O\n0.234781 0.203616 0.233811 O\n0.947258 0.769269 0.857331 O\n0.050249 0.447668 0.347077 F\n0.248474 0.840114 0.852650 F\n0.378273 0.622353 0.465938 F\n0.875479 0.500549 0.193548 F\n0.697489 0.075801 0.272602 F\n0.526000 0.688672 0.550614 F\n0.357436 0.777370 0.616132 F\n0.375479 0.499451 0.306452 F\n0.550249 0.552332 0.152923 F\n0.127672 0.025730 0.590173 F\n0.638809 0.597641 0.014345 F\n0.290680 0.712210 0.031578 F\n0.117777 0.884313 0.988873 F\n0.617777 0.115687 0.511127 F\n0.588736 0.967594 0.182906 F\n0.950093 0.845387 0.527109 F\n0.660714 0.513560 0.816159 F\n0.911264 0.967594 0.682906 F\n0.411264 0.032406 0.817094 F\n0.088736 0.032406 0.317094 F\n0.549907 0.845387 0.027109 F\n0.142564 0.777370 0.116132 F\n0.251526 0.840114 0.352650 F\n0.714750 0.888983 0.639624 F\n0.498106 0.670017 0.749932 F\n0.882223 0.115687 0.011127 F\n0.160714 0.486440 0.683841 F\n0.767965 0.832170 0.000536 F\n0.302511 0.924199 0.727398 F\n0.624521 0.500549 0.693548 F\n0.124521 0.499451 0.806452 F\n0.077698 0.722006 0.708935 F\n0.474000 0.311328 0.449386 F\n0.872328 0.974270 0.409827 F\n0.449751 0.447668 0.847077 F\n0.857436 0.222630 0.883868 F\n0.802511 0.075801 0.772602 F\n0.751526 0.159886 0.147350 F\n0.209320 0.712210 0.531578 F\n0.049907 0.154613 0.472891 F\n0.878273 0.377647 0.034062 F\n0.998106 0.329983 0.750068 F\n0.026000 0.311328 0.949386 F\n0.732035 0.832170 0.500536 F\n0.839286 0.513560 0.316159 F\n0.748474 0.159886 0.647350 F\n0.105482 0.002397 0.771298 F\n0.974000 0.688672 0.050614 F\n0.949751 0.552332 0.652923 F\n0.450093 0.154613 0.972891 F\n0.232035 0.167830 0.999464 F\n0.382223 0.884313 0.488873 F\n0.267965 0.167830 0.499464 F\n0.339286 0.486440 0.183841 F\n0.422302 0.722006 0.208935 F\n0.197489 0.924199 0.227398 F\n0.894518 0.997603 0.228702 F\n0.861191 0.597641 0.514345 F\n0.001894 0.670017 0.249932 F\n0.497686 0.740701 0.923858 F\n0.790680 0.287790 0.468422 F\n0.501894 0.329983 0.250068 F\n0.577698 0.277994 0.791065 F\n0.922302 0.277994 0.291065 F\n0.372328 0.025730 0.090173 F\n0.642564 0.222630 0.383868 F\n0.138809 0.402359 0.485655 F\n0.997686 0.259299 0.576142 F\n0.621727 0.377647 0.534062 F\n0.214750 0.111017 0.860376 F\n0.285250 0.111017 0.360376 F\n0.361191 0.402359 0.985655 F\n0.121727 0.622353 0.965938 F\n0.002314 0.740701 0.423858 F\n0.605482 0.997603 0.728702 F\n0.709320 0.287790 0.968422 F\n0.502314 0.259299 0.076142 F\n0.785250 0.888983 0.139624 F\n0.627672 0.974270 0.909827 F\n0.394518 0.002397 0.271298 F\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Te",
"Mo",
"O",
"F"
],
"chemical_system": "F-Mo-O-Te",
"density": 3.147043009979809,
"density_atomic": 0.05332039572051179,
"volume": 2250.545937974674,
"volume_molar": 11.294253687774763,
"formula_full": "Te16 Mo4 O20 F80",
"formula_reduced": "Te4Mo(OF4)5",
"formula_anonymous": "AB4C5D20",
"energy": -612.94483534,
"energy_per_atom": -5.107873627833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.43683534,
"band_gap": 2.9757,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.24e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.543000Z",
"spacegroup": 14
},
{
"id": "mp-14935",
"created_at": "2022-09-04T14:41:03.286561Z",
"structure_string": "P18 Rh6 O54\n1.0\n9.688211 6.630198 0.000000\n-9.688211 6.630198 0.000000\n0.000000 5.727580 7.577061\nP Rh O\n18 6 54\ndirect\n0.314349 0.686675 0.253024 P\n0.686676 0.314349 0.753024 P\n0.414811 0.350602 0.183271 P\n0.350602 0.414811 0.683271 P\n0.039000 0.764103 0.656481 P\n0.764103 0.039000 0.156481 P\n0.701225 0.094123 0.657196 P\n0.094123 0.701225 0.157196 P\n0.258858 0.987324 0.808113 P\n0.987324 0.258858 0.308113 P\n0.004534 0.967604 0.771045 P\n0.967604 0.004534 0.271045 P\n0.378398 0.670096 0.714624 P\n0.670096 0.378398 0.214624 P\n0.928882 0.322080 0.803637 P\n0.322080 0.928882 0.303637 P\n0.579913 0.631622 0.837836 P\n0.631622 0.579913 0.337836 P\n0.024535 0.514589 0.970646 Rh\n0.514589 0.024535 0.470646 Rh\n0.660371 0.835937 0.003566 Rh\n0.835937 0.660371 0.503566 Rh\n0.330906 0.169789 0.999625 Rh\n0.169789 0.330906 0.499625 Rh\n0.237785 0.592930 0.885552 O\n0.592930 0.237785 0.385552 O\n0.451212 0.031889 0.294006 O\n0.031889 0.451212 0.794006 O\n0.998846 0.583816 0.143913 O\n0.583816 0.998846 0.643913 O\n0.082183 0.708197 0.783634 O\n0.708197 0.082183 0.283634 O\n0.281188 0.548544 0.390533 O\n0.548544 0.281188 0.890533 O\n0.960081 0.104722 0.349018 O\n0.104722 0.960081 0.849018 O\n0.989492 0.325678 0.140514 O\n0.325678 0.989492 0.640514 O\n0.843987 0.218478 0.468622 O\n0.218478 0.843987 0.968622 O\n0.179431 0.886614 0.465336 O\n0.886614 0.179431 0.965336 O\n0.186301 0.649885 0.218573 O\n0.649884 0.186301 0.718573 O\n0.985752 0.319383 0.637076 O\n0.319383 0.985752 0.137076 O\n0.983167 0.859259 0.702042 O\n0.859259 0.983167 0.202042 O\n0.693613 0.498073 0.265046 O\n0.498073 0.693613 0.765046 O\n0.345657 0.354675 0.854649 O\n0.354675 0.345657 0.354649 O\n0.491168 0.447669 0.526322 O\n0.447669 0.491168 0.026322 O\n0.572735 0.381911 0.129603 O\n0.381911 0.572735 0.629603 O\n0.218567 0.321285 0.688971 O\n0.321285 0.218567 0.188971 O\n0.070571 0.111639 0.613015 O\n0.111639 0.070571 0.113015 O\n0.343815 0.117889 0.810205 O\n0.117889 0.343815 0.310205 O\n0.775801 0.302868 0.849422 O\n0.302868 0.775801 0.349422 O\n0.865085 0.900899 0.938907 O\n0.900899 0.865085 0.438907 O\n0.778396 0.452431 0.574251 O\n0.452431 0.778396 0.074251 O\n0.677083 0.740279 0.859584 O\n0.740279 0.677083 0.359584 O\n0.931182 0.652287 0.648182 O\n0.652287 0.931182 0.148182 O\n0.649390 0.583973 0.725526 O\n0.583973 0.649390 0.225526 O\n0.742568 0.021386 0.776213 O\n0.021386 0.742568 0.276213 O\n0.430266 0.810316 0.560219 O\n0.810316 0.430266 0.060219 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"P",
"Rh",
"O"
],
"chemical_system": "O-P-Rh",
"density": 3.4781650643940534,
"density_atomic": 0.08012974055433383,
"volume": 973.4213471851976,
"volume_molar": 7.515487655818063,
"formula_full": "P18 Rh6 O54",
"formula_reduced": "P3RhO9",
"formula_anonymous": "AB3C9",
"energy": -586.64032233,
"energy_per_atom": -7.521029773461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.54232233,
"band_gap": 1.6795000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.722000Z",
"spacegroup": 9
},
{
"id": "mp-559590",
"created_at": "2022-09-04T14:44:21.846082Z",
"structure_string": "Pr9 Ge9 B9 O45\n1.0\n6.096816 -10.559996 0.000000\n6.096816 10.559996 0.000000\n0.000000 0.000000 6.846272\nPr Ge B O\n9 9 9 45\ndirect\n0.528492 0.056641 0.659488 Pr\n0.943359 0.471852 0.992821 Pr\n0.861811 0.138099 0.330132 Pr\n0.276287 0.138189 0.996799 Pr\n0.194158 0.390488 0.659218 Pr\n0.528148 0.471508 0.326154 Pr\n0.196330 0.805842 0.325885 Pr\n0.609512 0.803670 0.992551 Pr\n0.861901 0.723713 0.663465 Pr\n0.194424 0.386699 0.159178 Ge\n0.613301 0.807725 0.492511 Ge\n0.528212 0.053644 0.159078 Ge\n0.525432 0.471788 0.825745 Ge\n0.946356 0.474568 0.492412 Ge\n0.858640 0.138525 0.831630 Ge\n0.279885 0.141360 0.498297 Ge\n0.861475 0.720115 0.164964 Ge\n0.192275 0.805576 0.825844 Ge\n0.028218 0.072234 0.633964 B\n0.694807 0.288922 0.363181 B\n0.927766 0.955984 0.967297 B\n0.594115 0.305193 0.029847 B\n0.260870 0.622319 0.958545 B\n0.377681 0.638551 0.291878 B\n0.044016 0.971782 0.300631 B\n0.361449 0.739130 0.625212 B\n0.711078 0.405885 0.696514 B\n0.078814 0.769318 0.645331 O\n0.749398 0.633420 0.342091 O\n0.350931 0.256506 0.318326 O\n0.650483 0.487395 0.667301 O\n0.170446 0.153592 0.661436 O\n0.884022 0.250602 0.008757 O\n0.993193 0.029981 0.431791 O\n0.655029 0.151612 0.324238 O\n0.321218 0.836262 0.664298 O\n0.225907 0.919784 0.002890 O\n0.326997 0.697059 0.422732 O\n0.693877 0.774093 0.669557 O\n0.503660 0.821642 0.652821 O\n0.515045 0.678782 0.330965 O\n0.848388 0.503417 0.657571 O\n0.181276 0.010781 0.339931 O\n0.496583 0.344971 0.990904 O\n0.036788 0.006807 0.098457 O\n0.970019 0.963212 0.765124 O\n0.512605 0.163088 0.000634 O\n0.661703 0.296197 0.566842 O\n0.564398 0.587474 0.002877 O\n0.829505 0.818724 0.006598 O\n0.743494 0.094425 0.651659 O\n0.366580 0.115978 0.675424 O\n0.302941 0.629938 0.756066 O\n0.370062 0.673003 0.089399 O\n0.846408 0.016854 0.994770 O\n0.558038 0.971680 0.979011 O\n0.983146 0.829554 0.328103 O\n0.230682 0.309496 0.978665 O\n0.989219 0.170495 0.673264 O\n0.634494 0.338297 0.233509 O\n0.023076 0.435602 0.669544 O\n0.163738 0.484955 0.997631 O\n0.413643 0.441962 0.645678 O\n0.703803 0.365506 0.900175 O\n0.028320 0.586357 0.312345 O\n0.412526 0.976924 0.336210 O\n0.690504 0.921186 0.311998 O\n0.080216 0.306123 0.336224 O\n0.905575 0.649069 0.984992 O\n0.836912 0.349517 0.333968 O\n0.317982 0.496340 0.319488 O\n0.178358 0.682018 0.986155 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Pr",
"Ge",
"B",
"O"
],
"chemical_system": "B-Ge-O-Pr",
"density": 5.159670735625628,
"density_atomic": 0.08167356434731061,
"volume": 881.5581954257008,
"volume_molar": 7.3734271402571645,
"formula_full": "Pr9 Ge9 B9 O45",
"formula_reduced": "PrGeBO5",
"formula_anonymous": "ABCD5",
"energy": -580.4770235,
"energy_per_atom": -8.062180881944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.5620235,
"band_gap": 3.9887,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.184000Z",
"spacegroup": 144
},
{
"id": "mp-1210577",
"created_at": "2022-09-04T14:47:24.552048Z",
"structure_string": "Na12 Mn8 V12 O48\n1.0\n-6.271640 6.271640 6.271640\n6.271640 -6.271640 6.271640\n6.271640 6.271640 -6.271640\nNa Mn V O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Na\n0.750000 0.625000 0.875000 Na\n0.750000 0.125000 0.375000 Na\n0.125000 0.250000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.250000 0.875000 0.625000 Na\n0.875000 0.750000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.375000 0.125000 0.250000 Na\n0.625000 0.875000 0.750000 Na\n0.125000 0.375000 0.750000 Na\n0.875000 0.625000 0.250000 Na\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.250000 0.625000 0.375000 V\n0.750000 0.375000 0.625000 V\n0.750000 0.875000 0.125000 V\n0.375000 0.250000 0.625000 V\n0.625000 0.750000 0.375000 V\n0.250000 0.125000 0.875000 V\n0.125000 0.750000 0.875000 V\n0.875000 0.250000 0.125000 V\n0.625000 0.375000 0.250000 V\n0.375000 0.625000 0.750000 V\n0.875000 0.125000 0.750000 V\n0.125000 0.875000 0.250000 V\n0.491382 0.389710 0.300691 O\n0.508618 0.610290 0.699309 O\n0.589019 0.190691 0.199309 O\n0.910981 0.110290 0.601672 O\n0.300691 0.491382 0.389710 O\n0.309309 0.910981 0.300691 O\n0.410981 0.809309 0.800691 O\n0.089019 0.889710 0.398328 O\n0.699309 0.508618 0.610290 O\n0.690691 0.089019 0.699309 O\n0.008618 0.309309 0.898328 O\n0.199309 0.589019 0.190691 O\n0.110290 0.008618 0.199309 O\n0.991382 0.690691 0.101672 O\n0.800691 0.410981 0.809309 O\n0.889710 0.991382 0.800691 O\n0.601672 0.910981 0.110290 O\n0.190691 0.491382 0.601672 O\n0.398328 0.089019 0.889710 O\n0.809309 0.508618 0.398328 O\n0.898328 0.008618 0.309309 O\n0.389710 0.589019 0.898328 O\n0.101672 0.991382 0.690691 O\n0.610290 0.410981 0.101672 O\n0.389710 0.300691 0.491382 O\n0.589019 0.898328 0.389710 O\n0.610290 0.699309 0.508618 O\n0.410981 0.101672 0.610290 O\n0.110290 0.601672 0.910981 O\n0.008618 0.199309 0.110290 O\n0.889710 0.398328 0.089019 O\n0.991382 0.800691 0.889710 O\n0.309309 0.898328 0.008618 O\n0.910981 0.300691 0.309309 O\n0.690691 0.101672 0.991382 O\n0.089019 0.699309 0.690691 O\n0.190691 0.199309 0.589019 O\n0.491382 0.601672 0.190691 O\n0.809309 0.800691 0.410981 O\n0.508618 0.398328 0.809309 O\n0.300691 0.309309 0.910981 O\n0.699309 0.690691 0.089019 O\n0.199309 0.110290 0.008618 O\n0.800691 0.889710 0.991382 O\n0.898328 0.389710 0.589019 O\n0.101672 0.610290 0.410981 O\n0.601672 0.190691 0.491382 O\n0.398328 0.809309 0.508618 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Mn",
"V",
"O"
],
"chemical_system": "Mn-Na-O-V",
"density": 3.524985803513123,
"density_atomic": 0.0810749391952285,
"volume": 986.7414122551477,
"volume_molar": 7.427869597902111,
"formula_full": "Na12 Mn8 V12 O48",
"formula_reduced": "Na3Mn2V3O12",
"formula_anonymous": "A2B3C3D12",
"energy": -616.3052724300001,
"energy_per_atom": -7.703815905375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.58527243,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.957902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.807000Z",
"spacegroup": 230
},
{
"id": "mp-773105",
"created_at": "2022-09-04T14:39:58.852357Z",
"structure_string": "Li2 Zr7 Fe1 P12 O48\n1.0\n8.984931 0.000000 0.000000\n-0.007070 9.075937 0.000000\n-0.003851 -0.025595 12.546390\nLi Zr Fe P O\n2 7 1 12 48\ndirect\n0.784002 0.777068 0.819238 Li\n0.780481 0.720788 0.188055 Li\n0.251665 0.467068 0.620536 Zr\n0.252174 0.037499 0.376824 Zr\n0.251805 0.964598 0.881590 Zr\n0.251257 0.534762 0.120096 Zr\n0.747538 0.453244 0.883162 Zr\n0.747185 0.045814 0.122295 Zr\n0.748278 0.972346 0.612880 Zr\n0.748830 0.535999 0.385811 Fe\n0.032263 0.750629 0.493857 P\n0.103383 0.608951 0.857216 P\n0.103595 0.890516 0.144111 P\n0.403799 0.393288 0.357824 P\n0.387808 0.106080 0.643114 P\n0.458053 0.249569 0.001257 P\n0.542677 0.749397 0.999762 P\n0.605134 0.881741 0.354338 P\n0.616633 0.606598 0.644645 P\n0.887589 0.401153 0.150889 P\n0.892490 0.101285 0.857429 P\n0.963644 0.256940 0.493892 P\n0.060745 0.352112 0.568394 O\n0.063893 0.161442 0.422678 O\n0.061530 0.089048 0.848044 O\n0.057670 0.417271 0.159557 O\n0.130397 0.851327 0.425534 O\n0.130840 0.648875 0.561562 O\n0.155181 0.562053 0.968625 O\n0.154978 0.935385 0.032280 O\n0.151443 0.768292 0.833389 O\n0.156179 0.732941 0.169153 O\n0.170784 0.504885 0.772509 O\n0.169153 0.000977 0.225270 O\n0.321034 0.000996 0.726100 O\n0.336466 0.496170 0.273154 O\n0.362401 0.231079 0.335490 O\n0.344744 0.267537 0.666331 O\n0.345103 0.437367 0.468268 O\n0.331434 0.062564 0.531911 O\n0.361120 0.155650 0.927555 O\n0.357450 0.341997 0.073609 O\n0.435347 0.899424 0.347458 O\n0.444970 0.595240 0.648991 O\n0.445854 0.854840 0.933767 O\n0.444751 0.643768 0.064906 O\n0.557030 0.350227 0.931813 O\n0.557888 0.150683 0.071690 O\n0.574988 0.409264 0.353876 O\n0.559267 0.091078 0.648255 O\n0.645858 0.664334 0.920905 O\n0.647557 0.834081 0.077467 O\n0.657410 0.921605 0.468112 O\n0.671810 0.572622 0.532128 O\n0.667637 0.764715 0.678788 O\n0.655614 0.723854 0.324792 O\n0.681044 0.497815 0.727420 O\n0.679331 0.988590 0.274257 O\n0.820660 0.989619 0.777074 O\n0.816021 0.513294 0.229190 O\n0.844400 0.260173 0.831160 O\n0.842555 0.240182 0.175511 O\n0.832983 0.440247 0.037472 O\n0.838443 0.061217 0.970270 O\n0.865407 0.357233 0.424840 O\n0.862428 0.156631 0.562506 O\n0.930746 0.894010 0.152604 O\n0.930399 0.602465 0.849629 O\n0.934565 0.845212 0.567883 O\n0.935042 0.654273 0.419005 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"Li",
"Zr",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Zr",
"density": 2.9992635355239035,
"density_atomic": 0.06841841954606913,
"volume": 1023.1162962316885,
"volume_molar": 8.80192907108155,
"formula_full": "Li2 Zr7 Fe1 P12 O48",
"formula_reduced": "Li2Zr7Fe(PO4)12",
"formula_anonymous": "AB2C7D12E48",
"energy": -584.8384829299999,
"energy_per_atom": -8.35483547042857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.60648293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0020872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.459000Z",
"spacegroup": 1
},
{
"id": "mp-1223585",
"created_at": "2022-09-04T14:48:19.083028Z",
"structure_string": "K3 Ba3 C60\n1.0\n-5.643730 5.687645 5.707101\n5.643730 -5.687645 5.707101\n5.643730 5.687645 -5.707101\nK Ba C\n3 3 60\ndirect\n0.222810 0.722810 0.500000 K\n0.495434 0.780870 0.285435 K\n0.495434 0.209999 0.714565 K\n0.715646 0.502520 0.213127 Ba\n0.289393 0.502520 0.786873 Ba\n0.776927 0.276927 0.500000 Ba\n0.628808 0.936699 0.692110 C\n0.244589 0.936699 0.307890 C\n0.371717 0.062861 0.308856 C\n0.754006 0.062861 0.691144 C\n0.308538 0.244822 0.936284 C\n0.690599 0.626596 0.935997 C\n0.690599 0.754602 0.064003 C\n0.308538 0.372254 0.063716 C\n0.063611 0.311703 0.374881 C\n0.063611 0.688730 0.751908 C\n0.936822 0.688730 0.625119 C\n0.936822 0.311703 0.248092 C\n0.708437 0.730935 0.565891 C\n0.165044 0.142546 0.434109 C\n0.291308 0.857199 0.022525 C\n0.834673 0.268783 0.977475 C\n0.433185 0.164193 0.141251 C\n0.567163 0.707874 0.731452 C\n0.976421 0.835711 0.268548 C\n0.022942 0.291935 0.858749 C\n0.859238 0.025916 0.293353 C\n0.267374 0.974142 0.833261 C\n0.732563 0.565885 0.706647 C\n0.140881 0.434112 0.166738 C\n0.291308 0.268783 0.434110 C\n0.834673 0.857199 0.565890 C\n0.708437 0.142546 0.977502 C\n0.165044 0.730935 0.022498 C\n0.567163 0.835711 0.859289 C\n0.433185 0.291935 0.268992 C\n0.022942 0.164193 0.731008 C\n0.976421 0.707874 0.140711 C\n0.140881 0.974142 0.706768 C\n0.732563 0.025916 0.166678 C\n0.267374 0.434112 0.293232 C\n0.859238 0.565885 0.833322 C\n0.605076 0.769857 0.627779 C\n0.142079 0.977297 0.372221 C\n0.396086 0.022477 0.165688 C\n0.856789 0.230397 0.834312 C\n0.371562 0.140560 0.975523 C\n0.628753 0.604186 0.769373 C\n0.834813 0.859380 0.230627 C\n0.165036 0.396039 0.024477 C\n0.023978 0.168597 0.398386 C\n0.229407 0.832032 0.855906 C\n0.770211 0.625592 0.601614 C\n0.976126 0.373501 0.144094 C\n0.396086 0.230397 0.373608 C\n0.856789 0.022477 0.626392 C\n0.605076 0.977297 0.835219 C\n0.142079 0.769857 0.164781 C\n0.628753 0.859380 0.024567 C\n0.371562 0.396039 0.231002 C\n0.165036 0.140560 0.768998 C\n0.834813 0.604186 0.975433 C\n0.976126 0.832032 0.602625 C\n0.770211 0.168597 0.144619 C\n0.229407 0.373501 0.397375 C\n0.023978 0.625592 0.855381 C\n",
"nsites": 66,
"nelements": 3,
"elements": [
"K",
"Ba",
"C"
],
"chemical_system": "Ba-C-K",
"density": 2.8324113436092295,
"density_atomic": 0.09006782503745142,
"volume": 732.781101048641,
"volume_molar": 6.686228692094999,
"formula_full": "K3 Ba3 C60",
"formula_reduced": "KBaC20",
"formula_anonymous": "ABC20",
"energy": -549.61015149,
"energy_per_atom": -8.327426537727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.61015149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.063000Z",
"spacegroup": 44
},
{
"id": "mp-758404",
"created_at": "2022-09-04T14:40:20.807900Z",
"structure_string": "Li14 V4 P14 O48\n1.0\n5.203553 0.000000 0.000000\n0.000000 11.736128 0.000000\n0.000000 1.797105 15.082604\nLi V P O\n14 4 14 48\ndirect\n0.260382 0.483740 0.049663 Li\n0.208119 0.116468 0.135584 Li\n0.739618 0.983740 0.049663 Li\n0.791881 0.616468 0.135584 Li\n0.841839 0.437253 0.408729 Li\n0.158161 0.937253 0.408729 Li\n0.288357 0.250000 0.500000 Li\n0.711643 0.750000 0.500000 Li\n0.841839 0.062747 0.591271 Li\n0.158161 0.562747 0.591271 Li\n0.208119 0.383532 0.864416 Li\n0.260382 0.016260 0.950337 Li\n0.791881 0.883532 0.864416 Li\n0.739618 0.516260 0.950337 Li\n0.362474 0.310867 0.278520 V\n0.637526 0.810867 0.278520 V\n0.362474 0.189133 0.721480 V\n0.637526 0.689133 0.721480 V\n0.568006 0.250000 0.000000 P\n0.431994 0.750000 0.000000 P\n0.875973 0.342133 0.140723 P\n0.124027 0.842133 0.140723 P\n0.611180 0.047579 0.278382 P\n0.388820 0.547579 0.278382 P\n0.849899 0.196520 0.391609 P\n0.150101 0.696520 0.391609 P\n0.849899 0.303480 0.608391 P\n0.150101 0.803480 0.608391 P\n0.611180 0.452421 0.721618 P\n0.388820 0.952421 0.721618 P\n0.875973 0.157867 0.859277 P\n0.124027 0.657867 0.859277 P\n0.423368 0.137494 0.014973 O\n0.576632 0.637494 0.014973 O\n0.761594 0.244471 0.081991 O\n0.893488 0.455419 0.080169 O\n0.238406 0.744471 0.081991 O\n0.106512 0.955419 0.080169 O\n0.134394 0.284863 0.167886 O\n0.716274 0.984411 0.203669 O\n0.697075 0.347661 0.217435 O\n0.865606 0.784863 0.167886 O\n0.283726 0.484411 0.203669 O\n0.408387 0.138540 0.249424 O\n0.302925 0.847661 0.217435 O\n0.591613 0.638540 0.249424 O\n0.859897 0.110436 0.314525 O\n0.140103 0.610436 0.314525 O\n0.032301 0.296779 0.359673 O\n0.479639 0.454167 0.351721 O\n0.565390 0.234912 0.396488 O\n0.967699 0.796779 0.359673 O\n0.520361 0.954167 0.351721 O\n0.434610 0.734912 0.396488 O\n0.952925 0.126829 0.474286 O\n0.047075 0.626829 0.474286 O\n0.952925 0.373171 0.525714 O\n0.047075 0.873171 0.525714 O\n0.565390 0.265088 0.603512 O\n0.479639 0.045833 0.648279 O\n0.032301 0.203221 0.640327 O\n0.434610 0.765088 0.603512 O\n0.520361 0.545833 0.648279 O\n0.967699 0.703221 0.640327 O\n0.859897 0.389564 0.685475 O\n0.140103 0.889564 0.685475 O\n0.408387 0.361460 0.750576 O\n0.697075 0.152339 0.782565 O\n0.591613 0.861460 0.750576 O\n0.716274 0.515589 0.796331 O\n0.134394 0.215137 0.832114 O\n0.302925 0.652339 0.782565 O\n0.283726 0.015589 0.796331 O\n0.865606 0.715137 0.832114 O\n0.893488 0.044581 0.919831 O\n0.761594 0.255529 0.918009 O\n0.106512 0.544581 0.919831 O\n0.238406 0.755529 0.918009 O\n0.423368 0.362506 0.985027 O\n0.576632 0.862506 0.985027 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.7087885776091642,
"density_atomic": 0.08685380284194082,
"volume": 921.0880512116024,
"volume_molar": 6.933652370937949,
"formula_full": "Li14 V4 P14 O48",
"formula_reduced": "Li7V2P7O24",
"formula_anonymous": "A2B7C7D24",
"energy": -589.38764122,
"energy_per_atom": -7.367345515249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.61164122,
"band_gap": 2.5942,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.803000Z",
"spacegroup": 13
}
]
}