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=density&page=1738",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density&page=1736",
"results": [
{
"id": "mp-1205089",
"created_at": "2022-09-04T14:40:15.626435Z",
"structure_string": "Ca8 Si4 O24\n1.0\n5.699389 0.000000 0.000000\n-0.970614 8.382705 0.000000\n-0.231802 -0.059395 10.864873\nCa Si O\n8 4 24\ndirect\n0.781412 0.818705 0.116747 Ca\n0.218588 0.181295 0.883253 Ca\n0.296057 0.814902 0.386745 Ca\n0.703943 0.185098 0.613255 Ca\n0.258591 0.479537 0.126857 Ca\n0.741409 0.520463 0.873143 Ca\n0.760802 0.478817 0.370087 Ca\n0.239198 0.521183 0.629913 Ca\n0.201190 0.243203 0.429627 Si\n0.798810 0.756797 0.570373 Si\n0.723038 0.244569 0.064186 Si\n0.276962 0.755431 0.935814 Si\n0.039315 0.657963 0.239301 O\n0.960685 0.342037 0.760699 O\n0.536192 0.654468 0.256949 O\n0.463808 0.345532 0.743051 O\n0.703067 0.053883 0.020974 O\n0.296933 0.946117 0.979026 O\n0.190650 0.052044 0.468709 O\n0.809350 0.947956 0.531291 O\n0.193215 0.282941 0.281113 O\n0.806785 0.717059 0.718887 O\n0.757665 0.286091 0.211908 O\n0.242335 0.713909 0.788092 O\n0.499555 0.329634 0.012022 O\n0.500445 0.670366 0.987978 O\n0.968573 0.328713 0.001479 O\n0.031427 0.671287 0.998521 O\n0.171125 0.919429 0.188430 O\n0.828875 0.080571 0.811570 O\n0.660390 0.913194 0.307434 O\n0.339610 0.086806 0.692566 O\n0.004825 0.671106 0.502147 O\n0.995175 0.328894 0.497853 O\n0.463635 0.324366 0.475547 O\n0.536365 0.675634 0.524453 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.613414450470223,
"density_atomic": 0.0693530178353269,
"volume": 519.0833956999402,
"volume_molar": 8.683314653010607,
"formula_full": "Ca8 Si4 O24",
"formula_reduced": "Ca2SiO6",
"formula_anonymous": "AB2C6",
"energy": -240.8225432,
"energy_per_atom": -6.689515088888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.3345432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0014945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.121000Z",
"spacegroup": 2
},
{
"id": "mp-1185956",
"created_at": "2022-09-04T14:40:00.674324Z",
"structure_string": "Mg2 Sc4\n1.0\n1.632071 5.968495 0.000000\n-1.632071 5.968495 0.000000\n0.000000 1.893398 7.450107\nMg Sc\n2 4\ndirect\n0.360364 0.360364 0.025249 Mg\n0.639636 0.639636 0.974751 Mg\n0.025369 0.025369 0.693312 Sc\n0.303800 0.303800 0.634035 Sc\n0.696200 0.696200 0.365965 Sc\n0.974631 0.974631 0.306688 Sc\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Sc"
],
"chemical_system": "Mg-Sc",
"density": 2.6134415085265275,
"density_atomic": 0.0413385141171822,
"volume": 145.14309786248756,
"volume_molar": 14.567869427839254,
"formula_full": "Mg2 Sc4",
"formula_reduced": "MgSc2",
"formula_anonymous": "AB2",
"energy": -28.62478274,
"energy_per_atom": -4.770797123333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.62478274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.075000Z",
"spacegroup": 12
},
{
"id": "mp-763832",
"created_at": "2022-09-04T14:43:56.379932Z",
"structure_string": "Li12 Mn4 P4 C4 O28\n1.0\n-0.387096 6.517681 -0.042702\n-0.441217 -0.798385 8.536320\n10.576357 -0.071944 -0.441329\nLi Mn P C O\n12 4 4 4 28\ndirect\n0.752308 0.120514 0.106064 Li\n0.752074 0.120536 0.606168 Li\n0.142369 0.874555 0.020988 Li\n0.142287 0.874572 0.521072 Li\n0.410685 0.745202 0.206315 Li\n0.410639 0.745076 0.706426 Li\n0.485260 0.249601 0.420875 Li\n0.485134 0.249560 0.920851 Li\n0.928343 0.750732 0.254376 Li\n0.928275 0.750616 0.754427 Li\n0.967811 0.243812 0.372757 Li\n0.967869 0.243828 0.872761 Li\n0.208314 0.353300 0.655264 Mn\n0.688035 0.641317 0.972012 Mn\n0.208516 0.353136 0.155472 Mn\n0.687751 0.641742 0.471636 Mn\n0.701670 0.410967 0.206358 P\n0.701657 0.411028 0.706255 P\n0.194673 0.583706 0.420863 P\n0.194701 0.583534 0.920910 P\n0.189885 0.042674 0.212053 C\n0.189832 0.042603 0.712061 C\n0.706529 0.951845 0.415421 C\n0.706514 0.951751 0.915412 C\n0.738302 0.902175 0.027434 O\n0.738276 0.902310 0.527434 O\n0.158858 0.092584 0.100150 O\n0.158870 0.092573 0.600166 O\n0.525166 0.314243 0.117275 O\n0.525143 0.314206 0.617232 O\n0.371317 0.680242 0.009905 O\n0.371216 0.680298 0.509992 O\n0.756857 0.573821 0.158536 O\n0.756770 0.573833 0.658385 O\n0.139504 0.420811 0.468537 O\n0.139575 0.420704 0.968742 O\n0.888693 0.309671 0.202028 O\n0.888711 0.309696 0.701962 O\n0.007567 0.684950 0.425189 O\n0.007597 0.684798 0.925236 O\n0.179818 0.891136 0.218236 O\n0.179716 0.891053 0.718183 O\n0.716106 0.103304 0.408908 O\n0.716103 0.103217 0.908965 O\n0.256450 0.565969 0.281388 O\n0.256262 0.565711 0.781410 O\n0.639851 0.428778 0.345789 O\n0.639888 0.428733 0.845722 O\n0.670352 0.850537 0.316203 O\n0.670343 0.850527 0.816154 O\n0.225776 0.143644 0.311522 O\n0.225701 0.143507 0.811576 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.613466878804941,
"density_atomic": 0.08867187810269365,
"volume": 586.4316975420007,
"volume_molar": 6.791488901391681,
"formula_full": "Li12 Mn4 P4 C4 O28",
"formula_reduced": "Li3MnPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -382.50897672,
"energy_per_atom": -7.355941860000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.60097672,
"band_gap": 3.5256000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.504000Z",
"spacegroup": 2
},
{
"id": "mp-849754",
"created_at": "2022-09-04T14:44:54.137558Z",
"structure_string": "Li4 Cu2 P8 O24\n1.0\n9.059032 0.000000 0.000000\n0.000000 7.693179 0.000000\n0.000000 4.402858 7.171570\nLi Cu P O\n4 2 8 24\ndirect\n0.696108 0.761062 0.354614 Li\n0.803892 0.761062 0.854614 Li\n0.196108 0.238938 0.145386 Li\n0.303892 0.238938 0.645386 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.584960 0.435896 0.741400 P\n0.084960 0.564104 0.758600 P\n0.213732 0.812697 0.365543 P\n0.713732 0.187303 0.134457 P\n0.286268 0.812697 0.865543 P\n0.786268 0.187303 0.634457 P\n0.915040 0.435896 0.241400 P\n0.415040 0.564104 0.258600 P\n0.723452 0.341940 0.687810 O\n0.115400 0.339446 0.856865 O\n0.441688 0.355545 0.722886 O\n0.612932 0.339123 0.962804 O\n0.112932 0.660877 0.537196 O\n0.113725 0.966354 0.211069 O\n0.941688 0.644455 0.777114 O\n0.615400 0.660554 0.643135 O\n0.826789 0.077640 0.089858 O\n0.223452 0.658060 0.812190 O\n0.326789 0.922360 0.410142 O\n0.613725 0.033646 0.288931 O\n0.386275 0.966354 0.711069 O\n0.673211 0.077640 0.589858 O\n0.776548 0.341940 0.187810 O\n0.173211 0.922360 0.910142 O\n0.384600 0.339446 0.356865 O\n0.058312 0.355545 0.222886 O\n0.886275 0.033646 0.788931 O\n0.887068 0.339123 0.462804 O\n0.387068 0.660877 0.037196 O\n0.558312 0.644455 0.277114 O\n0.884600 0.660554 0.143135 O\n0.276548 0.658060 0.312190 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.6134769013829295,
"density_atomic": 0.07602942808267837,
"volume": 499.80646913030586,
"volume_molar": 7.920802394371835,
"formula_full": "Li4 Cu2 P8 O24",
"formula_reduced": "Li2Cu(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -269.67544559,
"energy_per_atom": -7.09672225236842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.18744559,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0048272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.875000Z",
"spacegroup": 14
},
{
"id": "mp-1208115",
"created_at": "2022-09-04T14:47:01.329108Z",
"structure_string": "V4 N2 O10\n1.0\n1.832466 5.830790 0.000000\n-1.832466 5.830790 0.000000\n0.000000 0.404415 11.648145\nV N O\n4 2 10\ndirect\n0.779124 0.779124 0.339006 V\n0.220876 0.220876 0.660994 V\n0.930013 0.930013 0.657999 V\n0.069987 0.069987 0.342001 V\n0.544698 0.544698 0.981531 N\n0.455302 0.455302 0.018469 N\n0.392381 0.392381 0.627991 O\n0.607619 0.607619 0.372009 O\n0.202708 0.202708 0.797292 O\n0.797292 0.797292 0.202708 O\n0.922178 0.922178 0.398875 O\n0.077822 0.077822 0.601125 O\n0.758552 0.758552 0.625487 O\n0.241448 0.241448 0.374513 O\n0.938936 0.938936 0.794424 O\n0.061064 0.061064 0.205576 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"N",
"O"
],
"chemical_system": "N-O-V",
"density": 2.613568899279013,
"density_atomic": 0.0642791156433005,
"volume": 248.9144388480336,
"volume_molar": 9.368736174620441,
"formula_full": "V4 N2 O10",
"formula_reduced": "V2NO5",
"formula_anonymous": "AB2C5",
"energy": -133.9322661,
"energy_per_atom": -8.37076663125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.2622661,
"band_gap": 2.3788,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.547000Z",
"spacegroup": 12
},
{
"id": "mp-504754",
"created_at": "2022-09-04T14:42:54.214268Z",
"structure_string": "V4 P8 H16 O36\n1.0\n9.169328 0.000000 0.000000\n0.000000 9.169328 0.000000\n0.000000 0.000000 7.886609\nV P H O\n4 8 16 36\ndirect\n0.000000 0.500000 0.204378 V\n0.500000 0.000000 0.295622 V\n0.500000 0.000000 0.795622 V\n0.000000 0.500000 0.704378 V\n0.795693 0.204307 0.250000 P\n0.704307 0.704307 0.250000 P\n0.295693 0.295693 0.250000 P\n0.204307 0.795693 0.250000 P\n0.704307 0.295693 0.750000 P\n0.795693 0.795693 0.750000 P\n0.204307 0.204307 0.750000 P\n0.295693 0.704307 0.750000 P\n0.334111 0.465060 0.448123 H\n0.965060 0.165889 0.448123 H\n0.034940 0.834111 0.448123 H\n0.665889 0.534940 0.448123 H\n0.165889 0.965060 0.051877 H\n0.834111 0.034940 0.051877 H\n0.465060 0.334111 0.051877 H\n0.534940 0.665889 0.051877 H\n0.165889 0.034940 0.551877 H\n0.534940 0.334111 0.551877 H\n0.465060 0.665889 0.551877 H\n0.834111 0.965060 0.551877 H\n0.334111 0.534940 0.948123 H\n0.665889 0.465060 0.948123 H\n0.034940 0.165889 0.948123 H\n0.965060 0.834111 0.948123 H\n0.829196 0.365814 0.243319 O\n0.865814 0.670804 0.243319 O\n0.134186 0.329196 0.243319 O\n0.170804 0.634186 0.243319 O\n0.670804 0.865814 0.256681 O\n0.329196 0.134186 0.256681 O\n0.365814 0.829196 0.256681 O\n0.634186 0.170804 0.256681 O\n0.670804 0.134186 0.756681 O\n0.634186 0.829196 0.756681 O\n0.365814 0.170804 0.756681 O\n0.329196 0.865814 0.756681 O\n0.829196 0.634186 0.743319 O\n0.170804 0.365814 0.743319 O\n0.134186 0.670804 0.743319 O\n0.865814 0.329196 0.743319 O\n0.869636 0.132363 0.086941 O\n0.632363 0.630364 0.086941 O\n0.367637 0.369636 0.086941 O\n0.130364 0.867637 0.086941 O\n0.630364 0.632363 0.413059 O\n0.369636 0.367637 0.413059 O\n0.132363 0.869636 0.413059 O\n0.867637 0.130364 0.413059 O\n0.630364 0.367637 0.913059 O\n0.867637 0.869636 0.913059 O\n0.132363 0.130364 0.913059 O\n0.369636 0.632363 0.913059 O\n0.869636 0.867637 0.586941 O\n0.130364 0.132363 0.586941 O\n0.367637 0.630364 0.586941 O\n0.632363 0.369636 0.586941 O\n0.000000 0.500000 0.993599 O\n0.500000 0.000000 0.506401 O\n0.500000 0.000000 0.006401 O\n0.000000 0.500000 0.493599 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"V",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-V",
"density": 2.6136260412321026,
"density_atomic": 0.09651940750103451,
"volume": 663.0790807466782,
"volume_molar": 6.239305561356097,
"formula_full": "V4 P8 H16 O36",
"formula_reduced": "VP2H4O9",
"formula_anonymous": "AB2C4D9",
"energy": -447.21966942,
"energy_per_atom": -6.9878073346875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.68766942,
"band_gap": 2.6242,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0025539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.569000Z",
"spacegroup": 130
},
{
"id": "mp-1210283",
"created_at": "2022-09-04T14:41:56.014615Z",
"structure_string": "Rb3 Ta1 F12\n1.0\n7.426095 3.685978 0.000000\n-7.426095 3.685978 0.000000\n0.000000 0.655591 7.721398\nRb Ta F\n3 1 12\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.000000 0.000000 0.000000 Ta\n0.298233 0.143137 0.085935 F\n0.701767 0.856863 0.914065 F\n0.816286 0.983938 0.181478 F\n0.856863 0.701767 0.914065 F\n0.183714 0.016062 0.818522 F\n0.143137 0.298233 0.085935 F\n0.881691 0.604595 0.686474 F\n0.016062 0.183714 0.818522 F\n0.118309 0.395405 0.313526 F\n0.983938 0.816286 0.181478 F\n0.395405 0.118309 0.313526 F\n0.604595 0.881691 0.686474 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Ta",
"F"
],
"chemical_system": "F-Rb-Ta",
"density": 2.6136559156022,
"density_atomic": 0.03785130076751147,
"volume": 422.70674126298775,
"volume_molar": 15.909996850541328,
"formula_full": "Rb3 Ta1 F12",
"formula_reduced": "Rb3TaF12",
"formula_anonymous": "AB3C12",
"energy": -76.12973459,
"energy_per_atom": -4.758108411875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.58573459,
"band_gap": 0.9304,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9996542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.748000Z",
"spacegroup": 12
},
{
"id": "mp-1211826",
"created_at": "2022-09-04T14:42:16.840640Z",
"structure_string": "Na6 Zn6 B6 P12 O66\n1.0\n5.027111 -8.707212 0.000000\n5.027111 8.707212 0.000000\n0.000000 0.000000 14.680398\nNa Zn B P O\n6 6 6 12 66\ndirect\n0.263355 0.526710 0.250000 Na\n0.473290 0.736645 0.583333 Na\n0.736645 0.473290 0.750000 Na\n0.526710 0.263355 0.083333 Na\n0.263355 0.736645 0.916667 Na\n0.736645 0.263355 0.416667 Na\n0.503367 0.006734 0.250000 Zn\n0.993266 0.496633 0.583333 Zn\n0.496633 0.993266 0.750000 Zn\n0.006734 0.503367 0.083333 Zn\n0.503367 0.496633 0.916667 Zn\n0.496633 0.503367 0.416667 Zn\n0.841756 0.683513 0.250000 B\n0.316487 0.158244 0.583333 B\n0.158244 0.316487 0.750000 B\n0.683513 0.841756 0.083333 B\n0.841756 0.158244 0.916667 B\n0.158244 0.841756 0.416667 B\n0.378407 0.149459 0.402808 P\n0.850541 0.228948 0.736141 P\n0.621593 0.850541 0.902808 P\n0.149459 0.378407 0.930525 P\n0.771052 0.621593 0.069475 P\n0.149459 0.771052 0.236141 P\n0.228948 0.850541 0.597192 P\n0.850541 0.621593 0.430525 P\n0.228948 0.378407 0.569475 P\n0.771052 0.149459 0.097192 P\n0.621593 0.771052 0.263859 P\n0.378407 0.228948 0.763859 P\n0.229852 0.345470 0.135346 O\n0.654530 0.884382 0.468679 O\n0.770148 0.654530 0.635346 O\n0.345470 0.229852 0.197988 O\n0.115618 0.770148 0.802012 O\n0.345470 0.115618 0.968679 O\n0.884382 0.654530 0.864654 O\n0.654530 0.770148 0.697988 O\n0.884382 0.229852 0.302012 O\n0.115618 0.345470 0.364654 O\n0.770148 0.115618 0.531321 O\n0.229852 0.884382 0.031321 O\n0.220242 0.000000 0.000000 O\n0.000000 0.220242 0.333333 O\n0.779758 0.000000 0.500000 O\n0.779758 0.779758 0.666667 O\n0.000000 0.779758 0.833333 O\n0.220242 0.220242 0.166667 O\n0.420570 0.171759 0.507638 O\n0.828241 0.248811 0.840971 O\n0.579430 0.828241 0.007638 O\n0.171759 0.420570 0.825695 O\n0.751189 0.579430 0.174305 O\n0.171759 0.751189 0.340971 O\n0.248811 0.828241 0.492362 O\n0.828241 0.579430 0.325695 O\n0.248811 0.420570 0.674305 O\n0.751189 0.171759 0.992362 O\n0.579430 0.751189 0.159029 O\n0.420570 0.248811 0.659029 O\n0.376758 0.292968 0.368674 O\n0.707032 0.083789 0.702007 O\n0.623242 0.707032 0.868674 O\n0.292968 0.376758 0.964660 O\n0.916211 0.623242 0.035340 O\n0.292968 0.916211 0.202007 O\n0.083789 0.707032 0.631326 O\n0.707032 0.623242 0.464660 O\n0.083789 0.376758 0.535340 O\n0.916211 0.292968 0.131326 O\n0.623242 0.916211 0.297993 O\n0.376758 0.083789 0.797993 O\n0.216757 0.004232 0.390107 O\n0.995768 0.212525 0.723440 O\n0.783243 0.995768 0.890107 O\n0.004232 0.216757 0.943226 O\n0.787475 0.783243 0.056774 O\n0.004232 0.787475 0.223440 O\n0.212525 0.995768 0.609893 O\n0.995768 0.783243 0.443226 O\n0.212525 0.216757 0.556774 O\n0.787475 0.004232 0.109893 O\n0.783243 0.787475 0.276560 O\n0.216757 0.212525 0.776560 O\n0.626432 0.131313 0.144920 O\n0.868687 0.495119 0.478253 O\n0.373568 0.868687 0.644920 O\n0.131313 0.626432 0.188414 O\n0.504881 0.373568 0.811586 O\n0.131313 0.504881 0.978253 O\n0.495119 0.868687 0.855080 O\n0.868687 0.373568 0.688414 O\n0.495119 0.626432 0.311586 O\n0.504881 0.131313 0.355080 O\n0.373568 0.504881 0.521747 O\n0.626432 0.495119 0.021747 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Na",
"Zn",
"B",
"P",
"O"
],
"chemical_system": "B-Na-O-P-Zn",
"density": 2.613719548441243,
"density_atomic": 0.0746974565239608,
"volume": 1285.1843217607543,
"volume_molar": 8.06204259186291,
"formula_full": "Na6 Zn6 B6 P12 O66",
"formula_reduced": "NaZnBP2O11",
"formula_anonymous": "ABCD2E11",
"energy": -606.79359456,
"energy_per_atom": -6.32076661,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.79359456,
"band_gap": 0.7682,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.091000Z",
"spacegroup": 178
},
{
"id": "mp-974641",
"created_at": "2022-09-04T14:43:59.212240Z",
"structure_string": "K3 Tl1\n1.0\n0.000000 4.675046 4.675046\n4.675046 0.000000 4.675046\n4.675046 4.675046 0.000000\nK Tl\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Tl"
],
"chemical_system": "K-Tl",
"density": 2.613864475358456,
"density_atomic": 0.019573673072793802,
"volume": 204.356125961854,
"volume_molar": 30.76653389276438,
"formula_full": "K3 Tl1",
"formula_reduced": "K3Tl",
"formula_anonymous": "AB3",
"energy": -5.64670236,
"energy_per_atom": -1.41167559,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.64670236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.08733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.508000Z",
"spacegroup": 225
},
{
"id": "mp-1111891",
"created_at": "2022-09-04T14:48:13.941087Z",
"structure_string": "Na3 Lu1 Cl6\n1.0\n0.000000 5.254205 5.254205\n5.254205 0.000000 5.254205\n5.254205 5.254205 0.000000\nNa Lu Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Lu\n0.756207 0.243793 0.243793 Cl\n0.243793 0.243793 0.756207 Cl\n0.243793 0.756207 0.756207 Cl\n0.243793 0.756207 0.243793 Cl\n0.756207 0.243793 0.756207 Cl\n0.756207 0.756207 0.243793 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Lu",
"Cl"
],
"chemical_system": "Cl-Lu-Na",
"density": 2.6138798483947983,
"density_atomic": 0.03447060963173053,
"volume": 290.1022090074933,
"volume_molar": 17.470363374300646,
"formula_full": "Na3 Lu1 Cl6",
"formula_reduced": "Na3LuCl6",
"formula_anonymous": "AB3C6",
"energy": -41.95902564,
"energy_per_atom": -4.195902564,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.27502564,
"band_gap": 4.0391,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.530000Z",
"spacegroup": 225
},
{
"id": "mp-1080359",
"created_at": "2022-09-04T14:46:19.735444Z",
"structure_string": "Ce12 Se24\n1.0\n-8.281607 8.281607 8.281607\n8.281607 -8.281607 8.281607\n8.281607 8.281607 -8.281607\nCe Se\n12 24\ndirect\n0.234320 0.066898 0.613664 Ce\n0.620656 0.886336 0.953235 Ce\n0.667422 0.546765 0.433102 Ce\n0.546765 0.433102 0.667422 Ce\n0.066898 0.613664 0.234320 Ce\n0.886336 0.953235 0.620656 Ce\n0.265680 0.879344 0.832578 Ce\n0.879344 0.832578 0.265680 Ce\n0.832578 0.265680 0.879344 Ce\n0.953235 0.620656 0.886336 Ce\n0.433102 0.667422 0.546765 Ce\n0.613664 0.234320 0.066898 Ce\n0.105148 0.991367 0.387655 Se\n0.717493 0.112345 0.103712 Se\n0.613782 0.396288 0.508633 Se\n0.396288 0.508633 0.613782 Se\n0.991367 0.387655 0.105148 Se\n0.112345 0.103712 0.717493 Se\n0.394852 0.782507 0.886218 Se\n0.782507 0.886218 0.394852 Se\n0.886218 0.394852 0.782507 Se\n0.103712 0.717493 0.112345 Se\n0.508633 0.613782 0.396288 Se\n0.387655 0.105148 0.991367 Se\n0.643660 0.250000 0.893660 Se\n0.750000 0.606340 0.856340 Se\n0.893660 0.643660 0.250000 Se\n0.250000 0.893660 0.643660 Se\n0.606340 0.856340 0.750000 Se\n0.856340 0.750000 0.606340 Se\n0.436721 0.250000 0.686721 Se\n0.750000 0.813279 0.063279 Se\n0.686721 0.436721 0.250000 Se\n0.250000 0.686721 0.436721 Se\n0.813279 0.063279 0.750000 Se\n0.063279 0.750000 0.813279 Se\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.6139376608643534,
"density_atomic": 0.015845234002298585,
"volume": 2271.976544794332,
"volume_molar": 38.006007100471976,
"formula_full": "Ce12 Se24",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -205.86427104,
"energy_per_atom": -5.718451973333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.53627104,
"band_gap": 0.5463,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0947457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.723000Z",
"spacegroup": 199
},
{
"id": "mp-16690",
"created_at": "2022-09-04T14:48:26.774146Z",
"structure_string": "K8 Nd4 P8 S28\n1.0\n6.949572 0.000000 0.000000\n0.000000 9.226998 0.000000\n0.000000 7.228654 20.163665\nK Nd P S\n8 4 8 28\ndirect\n0.987138 0.752670 0.490341 K\n0.487138 0.247330 0.009659 K\n0.012862 0.247330 0.509659 K\n0.512862 0.752670 0.990341 K\n0.542501 0.162177 0.683527 K\n0.042501 0.837823 0.816473 K\n0.457499 0.837823 0.316473 K\n0.957499 0.162177 0.183527 K\n0.967080 0.341386 0.848867 Nd\n0.467080 0.658614 0.651133 Nd\n0.032920 0.658614 0.151133 Nd\n0.532920 0.341386 0.348867 Nd\n0.489265 0.962987 0.455792 P\n0.510735 0.037013 0.544208 P\n0.010735 0.962987 0.955792 P\n0.989265 0.037013 0.044208 P\n0.987449 0.569069 0.328842 P\n0.487449 0.430931 0.171158 P\n0.012551 0.430931 0.671158 P\n0.512551 0.569069 0.828842 P\n0.536542 0.267962 0.505988 S\n0.036542 0.732038 0.994012 S\n0.463458 0.732038 0.494012 S\n0.963458 0.267962 0.005988 S\n0.759105 0.923261 0.097109 S\n0.259105 0.076739 0.402891 S\n0.240895 0.076739 0.902891 S\n0.740895 0.923261 0.597109 S\n0.732567 0.044342 0.401599 S\n0.767433 0.044342 0.901599 S\n0.232567 0.955658 0.098401 S\n0.267433 0.955658 0.598401 S\n0.776062 0.491199 0.610639 S\n0.276062 0.508801 0.889361 S\n0.223938 0.508801 0.389361 S\n0.723938 0.491199 0.110639 S\n0.741701 0.563805 0.889600 S\n0.241701 0.436195 0.610400 S\n0.258299 0.436195 0.110400 S\n0.758299 0.563805 0.389600 S\n0.525468 0.217453 0.241428 S\n0.025468 0.782547 0.258572 S\n0.474532 0.782547 0.758572 S\n0.974532 0.217453 0.741428 S\n0.579008 0.418090 0.779279 S\n0.079008 0.581910 0.720721 S\n0.420992 0.581910 0.220721 S\n0.920992 0.418090 0.279279 S\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Nd",
"P",
"S"
],
"chemical_system": "K-Nd-P-S",
"density": 2.613986458506163,
"density_atomic": 0.03712387303813449,
"volume": 1292.9685421209501,
"volume_molar": 16.221746997717396,
"formula_full": "K8 Nd4 P8 S28",
"formula_reduced": "K2NdP2S7",
"formula_anonymous": "AB2C2D7",
"energy": -250.80819354,
"energy_per_atom": -5.2251706987499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.72419354,
"band_gap": 2.4898,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.28e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.255000Z",
"spacegroup": 14
}
]
}