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_per_atom&page=10387",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10385",
"results": [
{
"id": "mp-1236305",
"created_at": "2022-09-04T14:47:13.944207Z",
"structure_string": "Li1 Tb4 Al2 Fe2 O12\n1.0\n5.422699 -0.014286 0.052476\n-0.017827 5.541035 -0.204999\n0.073420 -0.272999 7.927869\nLi Tb Al Fe O\n1 4 2 2 12\ndirect\n0.460392 0.298540 0.919048 Li\n0.522597 0.544676 0.252289 Tb\n0.989336 0.052230 0.242249 Tb\n0.523205 0.573983 0.677300 Tb\n0.000671 0.989706 0.725146 Tb\n0.010792 0.512199 0.489368 Al\n0.513126 0.929364 0.012234 Al\n0.006057 0.482962 0.997568 Fe\n0.489570 0.033749 0.484749 Fe\n0.386963 0.938831 0.228833 O\n0.109681 0.456525 0.254875 O\n0.588441 0.987899 0.784678 O\n0.916435 0.552246 0.755562 O\n0.794117 0.761151 0.078279 O\n0.729521 0.320410 0.454249 O\n0.211933 0.260989 0.559412 O\n0.355470 0.622902 0.948517 O\n0.170805 0.137725 0.964580 O\n0.245284 0.748099 0.534753 O\n0.777016 0.783864 0.463289 O\n0.698589 0.250048 0.074809 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Li",
"Tb",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Li-O-Tb",
"density": 6.982434303861367,
"density_atomic": 0.08827787620468362,
"volume": 237.88519732066047,
"volume_molar": 6.82180068088282,
"formula_full": "Li1 Tb4 Al2 Fe2 O12",
"formula_reduced": "LiTb4Al2(FeO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -168.97338393,
"energy_per_atom": -8.046351615714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.21738393,
"band_gap": 1.6254,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0007045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.381000Z",
"spacegroup": 1
},
{
"id": "mp-1248370",
"created_at": "2022-09-04T14:46:09.631871Z",
"structure_string": "Al6 Mo6 O18\n1.0\n2.773486 -4.803818 0.000000\n2.773486 4.803818 0.000000\n0.000000 0.000000 12.040976\nAl Mo O\n6 6 18\ndirect\n0.666667 0.333333 0.260485 Al\n0.333333 0.666667 0.760485 Al\n0.666667 0.333333 0.760485 Al\n0.333333 0.666667 0.260485 Al\n0.000000 0.000000 0.738038 Al\n0.000000 0.000000 0.238038 Al\n0.701102 0.000000 0.499036 Mo\n0.701102 0.701102 0.999036 Mo\n0.000000 0.298898 0.999036 Mo\n0.000000 0.701102 0.499036 Mo\n0.298898 0.298898 0.499036 Mo\n0.298898 0.000000 0.999036 Mo\n0.666667 0.333333 0.034571 O\n0.333333 0.666667 0.534571 O\n0.666667 0.333333 0.534571 O\n0.333333 0.666667 0.034571 O\n0.000000 0.000000 0.896889 O\n0.000000 0.000000 0.396889 O\n0.426613 0.000000 0.836606 O\n0.426613 0.426613 0.336606 O\n0.000000 0.573387 0.336606 O\n0.000000 0.426613 0.836606 O\n0.573387 0.573387 0.836606 O\n0.573387 0.000000 0.336606 O\n0.304098 0.000000 0.181012 O\n0.304098 0.304098 0.681012 O\n0.000000 0.695902 0.681012 O\n0.000000 0.304098 0.181012 O\n0.695902 0.695902 0.181012 O\n0.695902 0.000000 0.681012 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Mo-O",
"density": 5.307479901573396,
"density_atomic": 0.09350116996724525,
"volume": 320.8516001512004,
"volume_molar": 6.44071166393922,
"formula_full": "Al6 Mo6 O18",
"formula_reduced": "AlMoO3",
"formula_anonymous": "ABC3",
"energy": -241.39094778000003,
"energy_per_atom": -8.046364926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.81294778,
"band_gap": 0.7347999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.007178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.156000Z",
"spacegroup": 185
},
{
"id": "mp-1198534",
"created_at": "2022-09-04T14:40:23.280614Z",
"structure_string": "Y4 C6 O22\n1.0\n2.998228 -7.528005 0.000000\n2.998228 7.528005 0.000000\n0.000000 0.000000 9.266104\nY C O\n4 6 22\ndirect\n0.839186 0.154489 0.504592 Y\n0.154489 0.839186 0.504592 Y\n0.160814 0.845511 0.004592 Y\n0.845511 0.160814 0.004592 Y\n0.451904 0.064250 0.752350 C\n0.064250 0.451904 0.752350 C\n0.548096 0.935750 0.252350 C\n0.935750 0.548096 0.252350 C\n0.768678 0.768678 0.571230 C\n0.231322 0.231322 0.071230 C\n0.552605 0.112274 0.629768 O\n0.112274 0.552605 0.629768 O\n0.447395 0.887726 0.129768 O\n0.887726 0.447395 0.129768 O\n0.238289 0.973862 0.753341 O\n0.973862 0.238289 0.753341 O\n0.761711 0.026138 0.253341 O\n0.026138 0.761711 0.253341 O\n0.541901 0.086794 0.875334 O\n0.086794 0.541901 0.875334 O\n0.458099 0.913206 0.375334 O\n0.913206 0.458099 0.375334 O\n0.974400 0.974400 0.509842 O\n0.025600 0.025600 0.009842 O\n0.608478 0.760985 0.596151 O\n0.760985 0.608478 0.596151 O\n0.391522 0.239015 0.096151 O\n0.239015 0.391522 0.096151 O\n0.586830 0.761318 0.910928 O\n0.761318 0.586830 0.910928 O\n0.413170 0.238682 0.410928 O\n0.238682 0.413170 0.410928 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Y",
"C",
"O"
],
"chemical_system": "C-O-Y",
"density": 3.0952137907554103,
"density_atomic": 0.07650296333613638,
"volume": 418.2844507525726,
"volume_molar": 7.87177450047275,
"formula_full": "Y4 C6 O22",
"formula_reduced": "Y2C3O11",
"formula_anonymous": "A2B3C11",
"energy": -257.48420337,
"energy_per_atom": -8.0463813553125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.37020337,
"band_gap": 0.0075,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0008459,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.447000Z",
"spacegroup": 36
},
{
"id": "mp-1210723",
"created_at": "2022-09-04T14:43:53.618962Z",
"structure_string": "Mn8 P8 O24\n1.0\n8.309729 0.000000 0.000000\n0.000000 8.185271 0.000000\n0.000000 6.020764 8.637536\nMn P O\n8 8 24\ndirect\n0.289957 0.473921 0.512933 Mn\n0.710043 0.526079 0.487067 Mn\n0.789957 0.526079 0.987067 Mn\n0.210043 0.473921 0.012933 Mn\n0.868057 0.818491 0.125365 Mn\n0.131943 0.181509 0.874635 Mn\n0.368057 0.181509 0.374635 Mn\n0.631943 0.818491 0.625365 Mn\n0.353074 0.949532 0.765335 P\n0.646926 0.050468 0.234665 P\n0.853074 0.050468 0.734665 P\n0.146926 0.949532 0.265335 P\n0.992306 0.597024 0.683268 P\n0.007694 0.402976 0.316732 P\n0.492306 0.402976 0.816732 P\n0.507694 0.597024 0.183268 P\n0.083534 0.457178 0.651304 O\n0.916466 0.542822 0.348696 O\n0.583534 0.542822 0.848696 O\n0.416466 0.457178 0.151304 O\n0.410283 0.972017 0.614568 O\n0.589717 0.027983 0.385432 O\n0.910283 0.027983 0.885432 O\n0.089717 0.972017 0.114568 O\n0.787992 0.847812 0.773858 O\n0.212008 0.152188 0.226142 O\n0.287992 0.152188 0.726142 O\n0.712008 0.847812 0.273858 O\n0.228978 0.783411 0.856600 O\n0.771022 0.216589 0.143400 O\n0.728978 0.216589 0.643400 O\n0.271022 0.783411 0.356600 O\n0.484357 0.516074 0.635213 O\n0.515643 0.483926 0.364787 O\n0.984357 0.483926 0.864787 O\n0.015643 0.516074 0.135213 O\n0.321750 0.352607 0.893546 O\n0.678250 0.647393 0.106454 O\n0.821750 0.647393 0.606454 O\n0.178250 0.352607 0.393546 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.027905545589537,
"density_atomic": 0.06808480493106925,
"volume": 587.5026012117828,
"volume_molar": 8.845058403408757,
"formula_full": "Mn8 P8 O24",
"formula_reduced": "MnPO3",
"formula_anonymous": "ABC3",
"energy": -321.85729283,
"energy_per_atom": -8.04643232075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.02529283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.017000Z",
"spacegroup": 14
},
{
"id": "mp-1246774",
"created_at": "2022-09-04T14:48:08.869166Z",
"structure_string": "Si14 Ni2 N20\n1.0\n6.639189 0.000000 0.127307\n0.000000 6.962072 0.000000\n-2.384547 0.000000 9.397480\nSi Ni N\n14 2 20\ndirect\n0.543392 0.982599 0.822383 Si\n0.543392 0.017401 0.322383 Si\n0.349604 0.018289 0.022457 Si\n0.349604 0.981711 0.522457 Si\n0.116768 0.400707 0.074710 Si\n0.116768 0.599293 0.574710 Si\n0.655414 0.360369 0.987335 Si\n0.655414 0.639631 0.487335 Si\n0.846687 0.618736 0.811594 Si\n0.846687 0.381264 0.311594 Si\n0.299814 0.623439 0.881857 Si\n0.299814 0.376561 0.381857 Si\n0.486061 0.366478 0.685437 Si\n0.486061 0.633522 0.185437 Si\n0.970481 0.883801 0.685908 Ni\n0.970481 0.116199 0.185908 Ni\n0.754353 0.848041 0.807396 N\n0.754353 0.151959 0.307396 N\n0.549490 0.138670 0.966448 N\n0.549490 0.861330 0.466448 N\n0.324473 0.868639 0.869946 N\n0.324473 0.131361 0.369946 N\n0.153226 0.160018 0.051358 N\n0.153226 0.839982 0.551358 N\n0.288556 0.505512 0.723634 N\n0.288556 0.494488 0.223634 N\n0.450537 0.121504 0.671262 N\n0.450537 0.878496 0.171262 N\n0.878643 0.374616 0.128480 N\n0.878643 0.625384 0.628480 N\n0.075627 0.569125 0.937242 N\n0.075627 0.430875 0.437242 N\n0.700713 0.416194 0.821509 N\n0.700713 0.583806 0.321509 N\n0.498461 0.542417 0.020347 N\n0.498461 0.457583 0.520347 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Si",
"Ni",
"N"
],
"chemical_system": "N-Ni-Si",
"density": 3.0081376401853137,
"density_atomic": 0.082476380174163,
"volume": 436.4886034520409,
"volume_molar": 7.301655028122257,
"formula_full": "Si14 Ni2 N20",
"formula_reduced": "Si7NiN10",
"formula_anonymous": "AB7C10",
"energy": -289.67233724000005,
"energy_per_atom": -8.046453812222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.45233724,
"band_gap": 0.5976999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.68e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.313000Z",
"spacegroup": 7
},
{
"id": "mp-771939",
"created_at": "2022-09-04T14:42:10.132997Z",
"structure_string": "Li2 Ti4 Ni2 P4 O20\n1.0\n7.420633 0.000000 0.000000\n0.000000 6.515768 0.000000\n0.000000 0.002362 7.405289\nLi Ti Ni P O\n2 4 2 4 20\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.782210 0.245814 0.661095 Ti\n0.717790 0.245814 0.161095 Ti\n0.282210 0.754186 0.838905 Ti\n0.217790 0.754186 0.338905 Ti\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.368790 0.250513 0.874418 P\n0.131210 0.250513 0.374418 P\n0.868790 0.749487 0.625582 P\n0.631210 0.749487 0.125582 P\n0.248171 0.056946 0.869350 O\n0.251829 0.056946 0.369350 O\n0.847559 0.259903 0.896608 O\n0.015986 0.250795 0.545935 O\n0.652441 0.259903 0.396608 O\n0.484014 0.250795 0.045935 O\n0.491499 0.260490 0.703069 O\n0.008501 0.260490 0.203069 O\n0.241823 0.439976 0.873038 O\n0.258177 0.439976 0.373038 O\n0.741823 0.560024 0.626962 O\n0.758177 0.560024 0.126962 O\n0.991499 0.739510 0.796931 O\n0.508501 0.739510 0.296931 O\n0.515986 0.749205 0.954065 O\n0.347559 0.740097 0.603392 O\n0.984014 0.749205 0.454065 O\n0.152441 0.740097 0.103392 O\n0.748171 0.943054 0.630650 O\n0.751829 0.943054 0.130650 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P-Ti",
"density": 3.555335413273376,
"density_atomic": 0.0893719842855689,
"volume": 358.0540395942301,
"volume_molar": 6.738286956634584,
"formula_full": "Li2 Ti4 Ni2 P4 O20",
"formula_reduced": "LiTi2Ni(PO5)2",
"formula_anonymous": "ABC2D2E10",
"energy": -257.48730958,
"energy_per_atom": -8.046478424375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.66530958,
"band_gap": 0.0046999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9983794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.657000Z",
"spacegroup": 14
},
{
"id": "mp-777360",
"created_at": "2022-09-04T14:41:59.911317Z",
"structure_string": "Li13 V24 O52\n1.0\n8.520921 0.000000 0.000000\n-1.523794 11.068777 0.000000\n-2.749508 -4.439093 10.455553\nLi V O\n13 24 52\ndirect\n0.120236 0.411295 0.153608 Li\n0.002505 0.000163 0.002788 Li\n0.752282 0.000122 0.250324 Li\n0.498760 0.999454 0.496974 Li\n0.252967 0.018348 0.756931 Li\n0.380061 0.586591 0.344881 Li\n0.628862 0.586818 0.094105 Li\n0.130271 0.583639 0.595182 Li\n0.974920 0.808880 0.547162 Li\n0.619496 0.411251 0.654710 Li\n0.369537 0.412488 0.904204 Li\n0.870482 0.413018 0.404895 Li\n0.880962 0.586720 0.846866 Li\n0.319313 0.634598 0.117751 V\n0.069478 0.629379 0.363423 V\n0.179851 0.003789 0.506295 V\n0.680821 0.997294 0.008875 V\n0.432203 0.998400 0.253574 V\n0.077461 0.001547 0.245929 V\n0.429430 0.364554 0.130099 V\n0.179830 0.365076 0.381042 V\n0.464813 0.634959 0.606173 V\n0.217288 0.636220 0.857559 V\n0.966765 0.636482 0.108025 V\n0.713599 0.629613 0.353753 V\n0.781818 0.363720 0.140711 V\n0.283682 0.365623 0.643554 V\n0.531661 0.364125 0.391973 V\n0.031464 0.364777 0.892855 V\n0.815555 0.629277 0.619471 V\n0.569667 0.634052 0.869091 V\n0.923899 0.001845 0.760034 V\n0.821239 0.002501 0.496087 V\n0.570665 0.998883 0.744522 V\n0.321798 0.001235 0.990812 V\n0.930501 0.365715 0.631706 V\n0.681700 0.365524 0.882206 V\n0.005909 0.801479 0.164380 O\n0.038277 0.994687 0.620358 O\n0.544133 0.999865 0.113467 O\n0.280538 0.000793 0.369253 O\n0.166799 0.608001 0.221002 O\n0.247311 0.416768 0.031573 O\n0.375047 0.801497 0.183228 O\n0.121250 0.798036 0.436422 O\n0.123823 0.198228 0.313330 O\n0.375592 0.198255 0.063980 O\n0.876322 0.999184 0.125837 O\n0.626945 0.997959 0.373918 O\n0.369329 0.001383 0.621168 O\n0.124170 0.000814 0.876116 O\n0.001977 0.582778 0.718507 O\n0.251736 0.583221 0.466935 O\n0.502349 0.583772 0.217934 O\n0.334439 0.391424 0.278393 O\n0.582802 0.391945 0.029001 O\n0.085096 0.392112 0.529109 O\n0.226239 0.999968 0.121291 O\n0.761389 0.796730 0.417153 O\n0.255488 0.800528 0.912237 O\n0.502294 0.799363 0.661581 O\n0.901317 0.404446 0.022125 O\n0.150051 0.404108 0.771180 O\n0.651288 0.406595 0.271744 O\n0.399464 0.403845 0.520238 O\n0.848051 0.594393 0.227152 O\n0.598407 0.594375 0.478308 O\n0.099610 0.596171 0.979063 O\n0.348976 0.594923 0.728695 O\n0.497049 0.198856 0.335514 O\n0.746050 0.199953 0.088300 O\n0.245405 0.200412 0.586947 O\n0.776143 0.000389 0.878873 O\n0.919097 0.611341 0.474020 O\n0.664435 0.607801 0.720786 O\n0.415042 0.607697 0.970202 O\n0.997083 0.419036 0.282596 O\n0.747474 0.419152 0.531939 O\n0.498024 0.416934 0.782170 O\n0.876248 0.798986 0.682289 O\n0.625648 0.800561 0.935437 O\n0.872867 0.199744 0.564265 O\n0.623796 0.200378 0.815578 O\n0.753280 0.583519 0.968778 O\n0.834347 0.392554 0.779105 O\n0.455371 0.999301 0.880002 O\n0.717037 0.000114 0.634068 O\n0.976446 0.000711 0.390369 O\n0.993455 0.199540 0.838388 O\n",
"nsites": 89,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.6116218214634794,
"density_atomic": 0.09025199736566605,
"volume": 986.1277600251499,
"volume_molar": 6.672584469904442,
"formula_full": "Li13 V24 O52",
"formula_reduced": "Li13V24O52",
"formula_anonymous": "A13B24C52",
"energy": -716.13737574,
"energy_per_atom": -8.046487367865168,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -639.61337574,
"band_gap": 0.5977000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.9871371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.793000Z",
"spacegroup": 1
},
{
"id": "mp-1235896",
"created_at": "2022-09-04T14:42:13.317635Z",
"structure_string": "Li1 Y2 Fe4 O8\n1.0\n5.683550 0.009301 3.295544\n1.905052 5.284130 3.212563\n0.149335 0.005165 6.562185\nLi Y Fe O\n1 2 4 8\ndirect\n0.876287 0.875188 0.876433 Li\n0.628811 0.628629 0.628836 Y\n0.369688 0.368786 0.369509 Y\n0.011896 0.469118 0.012267 Fe\n0.012879 0.009405 0.012487 Fe\n0.469641 0.009834 0.004667 Fe\n0.004679 0.010152 0.469769 Fe\n0.216288 0.769304 0.773145 O\n0.231172 0.232019 0.780556 O\n0.227990 0.780707 0.227710 O\n0.236078 0.233285 0.236234 O\n0.773277 0.769311 0.216397 O\n0.780649 0.232270 0.231274 O\n0.774038 0.216399 0.774085 O\n0.761626 0.770594 0.761630 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Y",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Y",
"density": 4.581763982350555,
"density_atomic": 0.07719807430376711,
"volume": 194.3053649366488,
"volume_molar": 7.800895053811116,
"formula_full": "Li1 Y2 Fe4 O8",
"formula_reduced": "LiY2(FeO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -120.69742518,
"energy_per_atom": -8.046495012,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.17742518,
"band_gap": 2.0582,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9995792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.280000Z",
"spacegroup": 160
},
{
"id": "mp-1517334",
"created_at": "2022-09-04T14:39:39.136853Z",
"structure_string": "Ba2 Pr2 Eu2 Sb2 O12\n1.0\n6.050754 -0.012355 -0.018263\n-0.016725 6.116054 -0.016463\n-0.031386 -0.028187 8.605385\nBa Pr Eu Sb O\n2 2 2 2 12\ndirect\n0.507676 0.531181 0.249741 Ba\n0.492324 0.468819 0.750259 Ba\n-0.000000 0.500000 -0.000000 Pr\n0.500000 -0.000000 0.500000 Pr\n0.990979 0.040957 0.252034 Eu\n0.009021 0.959043 0.747966 Eu\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.231352 0.190237 0.952692 O\n0.263779 0.698101 0.536418 O\n0.768648 0.809763 0.047308 O\n0.736221 0.301899 0.463582 O\n0.305029 0.735696 0.958463 O\n0.185053 0.226850 0.544184 O\n0.694971 0.264304 0.041537 O\n0.814947 0.773150 0.455816 O\n0.407971 0.991282 0.228683 O\n0.067167 0.466387 0.270266 O\n0.592029 0.008718 0.771317 O\n0.932833 0.533613 0.729734 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Pr",
"Eu",
"Sb",
"O"
],
"chemical_system": "Ba-Eu-O-Pr-Sb",
"density": 6.757466708703049,
"density_atomic": 0.06280438082068626,
"volume": 318.44912311296093,
"volume_molar": 9.588727221424099,
"formula_full": "Ba2 Pr2 Eu2 Sb2 O12",
"formula_reduced": "BaPrEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -160.93082341,
"energy_per_atom": -8.0465411705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.68682341,
"band_gap": 0.1364999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.539000Z",
"spacegroup": 2
},
{
"id": "mp-972228",
"created_at": "2022-09-04T14:39:10.844637Z",
"structure_string": "Zr12 As8\n1.0\n3.789470 0.000000 0.000000\n0.000000 10.184812 0.000000\n0.000000 0.000000 10.634634\nZr As\n12 8\ndirect\n0.750000 0.205369 0.214402 Zr\n0.250000 0.705369 0.285598 Zr\n0.750000 0.294631 0.714402 Zr\n0.250000 0.794631 0.785598 Zr\n0.250000 0.432659 0.123885 Zr\n0.750000 0.932659 0.376115 Zr\n0.250000 0.067341 0.623885 Zr\n0.750000 0.567341 0.876115 Zr\n0.750000 0.875523 0.045016 Zr\n0.250000 0.375523 0.454984 Zr\n0.750000 0.624477 0.545016 Zr\n0.250000 0.124477 0.954984 Zr\n0.750000 0.500937 0.305168 As\n0.250000 0.000937 0.194832 As\n0.250000 0.499063 0.694832 As\n0.750000 0.999063 0.805168 As\n0.750000 0.319761 0.971275 As\n0.250000 0.819761 0.528725 As\n0.750000 0.180239 0.471275 As\n0.250000 0.680239 0.028725 As\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Zr",
"As"
],
"chemical_system": "As-Zr",
"density": 6.853683620187534,
"density_atomic": 0.048727705049947515,
"volume": 410.44411961325363,
"volume_molar": 12.358761312126452,
"formula_full": "Zr12 As8",
"formula_reduced": "Zr3As2",
"formula_anonymous": "A2B3",
"energy": -160.9309924,
"energy_per_atom": -8.04654962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.9309924,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0162966,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.995000Z",
"spacegroup": 62
},
{
"id": "mp-756899",
"created_at": "2022-09-04T14:44:48.872718Z",
"structure_string": "Mn2 Fe2 P4 O16\n1.0\n5.974523 0.000000 0.000000\n0.000000 4.908038 0.000000\n0.000000 0.122640 9.871262\nMn Fe P O\n2 2 4 16\ndirect\n0.250000 0.563126 0.780877 Mn\n0.750000 0.436874 0.219123 Mn\n0.250000 0.958552 0.276166 Fe\n0.750000 0.041448 0.723834 Fe\n0.750000 0.911803 0.400547 P\n0.750000 0.582609 0.904394 P\n0.250000 0.417391 0.095606 P\n0.250000 0.088197 0.599453 P\n0.750000 0.850481 0.552808 O\n0.953822 0.775426 0.328023 O\n0.546178 0.775426 0.328023 O\n0.250000 0.774231 0.618908 O\n0.250000 0.723428 0.117214 O\n0.948901 0.733761 0.830317 O\n0.551099 0.733761 0.830317 O\n0.750000 0.650539 0.055909 O\n0.250000 0.349461 0.944091 O\n0.448901 0.266239 0.169683 O\n0.051099 0.266239 0.169683 O\n0.750000 0.276572 0.882786 O\n0.750000 0.225769 0.381092 O\n0.453822 0.224574 0.671977 O\n0.046178 0.224574 0.671977 O\n0.250000 0.149519 0.447192 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.450371869181177,
"density_atomic": 0.08291391248643146,
"volume": 289.4568508503022,
"volume_molar": 7.263124582361857,
"formula_full": "Mn2 Fe2 P4 O16",
"formula_reduced": "MnFe(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -193.11735154,
"energy_per_atom": -8.046556314166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.27735154,
"band_gap": 0.7701,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.528000Z",
"spacegroup": 11
},
{
"id": "mp-753918",
"created_at": "2022-09-04T14:45:24.612175Z",
"structure_string": "Li2 Cr4 P4 O16\n1.0\n4.902667 0.000000 0.000000\n0.000000 6.553879 0.000000\n0.000000 0.000000 8.821797\nLi Cr P O\n2 4 4 16\ndirect\n0.197816 0.000000 0.336780 Li\n0.802184 0.000000 0.836780 Li\n0.255357 0.741405 0.998131 Cr\n0.255357 0.258595 0.998131 Cr\n0.744643 0.741405 0.498131 Cr\n0.744643 0.258595 0.498131 Cr\n0.712659 0.000000 0.178241 P\n0.223538 0.500000 0.320135 P\n0.287341 0.000000 0.678241 P\n0.776462 0.500000 0.820135 P\n0.572480 0.805780 0.123415 O\n0.572480 0.194220 0.123415 O\n0.194406 0.500000 0.140914 O\n0.020626 0.000000 0.130214 O\n0.524570 0.500000 0.376898 O\n0.682930 0.000000 0.359845 O\n0.081018 0.302719 0.375354 O\n0.081018 0.697281 0.375354 O\n0.427520 0.805780 0.623415 O\n0.427520 0.194220 0.623415 O\n0.805594 0.500000 0.640914 O\n0.979374 0.000000 0.630214 O\n0.475430 0.500000 0.876898 O\n0.317070 0.000000 0.859845 O\n0.918982 0.302719 0.875354 O\n0.918982 0.697281 0.875354 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.5251585523645828,
"density_atomic": 0.0917245253372009,
"volume": 283.4574494053569,
"volume_molar": 6.56546407611399,
"formula_full": "Li2 Cr4 P4 O16",
"formula_reduced": "LiCr2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -209.2119249,
"energy_per_atom": -8.046612496153847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.2239249,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0007486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.448000Z",
"spacegroup": 26
}
]
}