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_above_hull&page=12159",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12157",
"results": [
{
"id": "mp-867606",
"created_at": "2022-09-04T14:47:21.624670Z",
"structure_string": "Li2 Ni2 P8 O24\n1.0\n13.625710 0.000000 0.000000\n0.000000 5.075512 0.000000\n0.000000 0.930036 7.025895\nLi Ni P O\n2 2 8 24\ndirect\n0.009431 0.406528 0.130266 Li\n0.509431 0.593472 0.869734 Li\n0.236827 0.488797 0.508726 Ni\n0.736827 0.511203 0.491274 Ni\n0.096472 0.979793 0.546935 P\n0.376388 0.997992 0.462796 P\n0.671505 0.852526 0.100642 P\n0.321519 0.773214 0.116226 P\n0.821519 0.226786 0.883774 P\n0.171505 0.147474 0.899358 P\n0.876388 0.002008 0.537204 P\n0.596472 0.020207 0.453065 P\n0.262463 0.953808 0.952191 O\n0.103869 0.970905 0.774471 O\n0.864902 0.000598 0.762549 O\n0.614065 0.802390 0.930764 O\n0.488560 0.899279 0.502999 O\n0.667400 0.817014 0.550986 O\n0.312905 0.785568 0.572820 O\n0.103178 0.705053 0.492047 O\n0.867307 0.726091 0.484735 O\n0.249116 0.600604 0.238814 O\n0.710653 0.607842 0.224300 O\n0.402592 0.644141 0.021998 O\n0.902592 0.355859 0.978002 O\n0.210653 0.392158 0.775700 O\n0.749116 0.399396 0.761186 O\n0.367307 0.273909 0.515265 O\n0.603178 0.294947 0.507953 O\n0.812905 0.214432 0.427180 O\n0.167400 0.182986 0.449014 O\n0.988560 0.100721 0.497001 O\n0.114065 0.197610 0.069236 O\n0.364902 0.999402 0.237451 O\n0.603869 0.029095 0.225529 O\n0.762463 0.046192 0.047809 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.607704077105328,
"density_atomic": 0.07409038393149234,
"volume": 485.89301458185713,
"volume_molar": 8.128100355868545,
"formula_full": "Li2 Ni2 P8 O24",
"formula_reduced": "LiNi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -262.40168839,
"energy_per_atom": -7.288935788611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.83168839,
"band_gap": 0.9082,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9866357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.918000Z",
"spacegroup": 4
},
{
"id": "mp-1220634",
"created_at": "2022-09-04T14:47:21.629329Z",
"structure_string": "Nb2 Tc1\n1.0\n0.000000 2.345851 6.746498\n1.614043 0.000000 6.746498\n1.614043 2.345851 0.000000\nNb Tc\n2 1\ndirect\n0.338959 0.338959 0.661041 Nb\n0.661041 0.661041 0.338959 Nb\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Nb",
"Tc"
],
"chemical_system": "Nb-Tc",
"density": 9.224802959508164,
"density_atomic": 0.05872152674666991,
"volume": 51.08858992958881,
"volume_molar": 10.255422659530076,
"formula_full": "Nb2 Tc1",
"formula_reduced": "Nb2Tc",
"formula_anonymous": "AB2",
"energy": -30.9172003,
"energy_per_atom": -10.305733433333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.9172003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.838000Z",
"spacegroup": 69
},
{
"id": "mp-866290",
"created_at": "2022-09-04T14:47:21.634572Z",
"structure_string": "Dy1 Sn1 Rh2\n1.0\n0.000000 3.330206 3.330206\n3.330206 0.000000 3.330206\n3.330206 3.330206 0.000000\nDy Sn Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Dy",
"Sn",
"Rh"
],
"chemical_system": "Dy-Rh-Sn",
"density": 10.948471522008562,
"density_atomic": 0.05415227403760587,
"volume": 73.86578072828877,
"volume_molar": 11.120753222326258,
"formula_full": "Dy1 Sn1 Rh2",
"formula_reduced": "DySnRh2",
"formula_anonymous": "ABC2",
"energy": -26.5239788,
"energy_per_atom": -6.6309947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.5239788,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2762561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.847000Z",
"spacegroup": 225
},
{
"id": "mp-26887",
"created_at": "2022-09-04T14:47:21.652319Z",
"structure_string": "Li4 V4 P8 O28\n1.0\n8.145052 0.000000 0.000000\n0.000000 6.854543 0.000000\n0.000000 3.137298 9.053701\nLi V P O\n4 4 8 28\ndirect\n0.870745 0.209792 0.461858 Li\n0.370745 0.790208 0.038142 Li\n0.629255 0.209792 0.961858 Li\n0.129255 0.790208 0.538142 Li\n0.725918 0.717287 0.493367 V\n0.774082 0.717287 0.993367 V\n0.274082 0.282713 0.506633 V\n0.225918 0.282713 0.006633 V\n0.082320 0.534723 0.205659 P\n0.538212 0.943284 0.705946 P\n0.582320 0.465277 0.294341 P\n0.417680 0.534723 0.705659 P\n0.917680 0.465277 0.794341 P\n0.461788 0.056716 0.294054 P\n0.038212 0.056716 0.794054 P\n0.961788 0.943284 0.205946 P\n0.179592 0.066186 0.895983 O\n0.230977 0.515043 0.112969 O\n0.559225 0.855920 0.346787 O\n0.600145 0.230749 0.289554 O\n0.410433 0.095872 0.131124 O\n0.059225 0.144080 0.153213 O\n0.910433 0.904128 0.368876 O\n0.918216 0.521414 0.132867 O\n0.589567 0.904128 0.868876 O\n0.820408 0.933814 0.104017 O\n0.679592 0.933814 0.604017 O\n0.769023 0.484957 0.887031 O\n0.899855 0.230749 0.789554 O\n0.940775 0.855920 0.846787 O\n0.418216 0.478586 0.367133 O\n0.100145 0.769251 0.210446 O\n0.269023 0.515043 0.612969 O\n0.399855 0.769251 0.710446 O\n0.080634 0.392539 0.367282 O\n0.581784 0.521414 0.632867 O\n0.580634 0.607461 0.132718 O\n0.419366 0.392539 0.867282 O\n0.919366 0.607461 0.632718 O\n0.730977 0.484957 0.387031 O\n0.089567 0.095872 0.631124 O\n0.320408 0.066186 0.395983 O\n0.440775 0.144080 0.653213 O\n0.081784 0.478586 0.867133 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.0462980092211382,
"density_atomic": 0.0870470709779723,
"volume": 505.47364208422846,
"volume_molar": 6.918257779775191,
"formula_full": "Li4 V4 P8 O28",
"formula_reduced": "LiVP2O7",
"formula_anonymous": "ABC2D7",
"energy": -344.13995449,
"energy_per_atom": -7.821362602045454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.10395449,
"band_gap": 2.0349000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0023434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.405000Z",
"spacegroup": 14
},
{
"id": "mp-772406",
"created_at": "2022-09-04T14:47:21.739565Z",
"structure_string": "Li12 Fe12 P12 O48\n1.0\n7.400184 0.000000 0.000000\n0.000000 8.485697 0.000000\n0.000000 0.248213 14.843086\nLi Fe P O\n12 12 12 48\ndirect\n0.331306 0.066707 0.592497 Li\n0.177866 0.078626 0.241418 Li\n0.325528 0.096362 0.919748 Li\n0.825528 0.403638 0.580252 Li\n0.677866 0.421374 0.258582 Li\n0.831306 0.433293 0.907503 Li\n0.168694 0.566707 0.092497 Li\n0.322134 0.578626 0.741418 Li\n0.174472 0.596362 0.419748 Li\n0.674472 0.903638 0.080252 Li\n0.822134 0.921374 0.758582 Li\n0.668694 0.933293 0.407503 Li\n0.038585 0.236974 0.076319 Fe\n0.955980 0.241175 0.413426 Fe\n0.045517 0.248419 0.755445 Fe\n0.545517 0.251581 0.744555 Fe\n0.455980 0.258825 0.086574 Fe\n0.538585 0.263026 0.423681 Fe\n0.461415 0.736974 0.576319 Fe\n0.544020 0.741175 0.913426 Fe\n0.454483 0.748419 0.255445 Fe\n0.954483 0.751581 0.244555 Fe\n0.044020 0.758825 0.586574 Fe\n0.961415 0.763026 0.923681 Fe\n0.741282 0.052467 0.589079 P\n0.761222 0.081726 0.229256 P\n0.735530 0.109452 0.924498 P\n0.235530 0.390548 0.575502 P\n0.261222 0.418274 0.270744 P\n0.241282 0.447533 0.910921 P\n0.758718 0.552467 0.089079 P\n0.738778 0.581726 0.729256 P\n0.764470 0.609452 0.424498 P\n0.264470 0.890548 0.075502 P\n0.238778 0.918274 0.770744 P\n0.258718 0.947533 0.410921 P\n0.435668 0.043182 0.397571 O\n0.100910 0.042453 0.369449 O\n0.233695 0.065435 0.043678 O\n0.944841 0.078892 0.178911 O\n0.610783 0.096885 0.157705 O\n0.262348 0.083224 0.721191 O\n0.768394 0.093198 0.486795 O\n0.724557 0.110598 0.818646 O\n0.556435 0.172670 0.961833 O\n0.757152 0.213374 0.300829 O\n0.724665 0.211490 0.639616 O\n0.892254 0.216687 0.953963 O\n0.392254 0.283313 0.546037 O\n0.224665 0.288510 0.860384 O\n0.257152 0.286626 0.199171 O\n0.056435 0.327330 0.538167 O\n0.224557 0.389402 0.681354 O\n0.268394 0.406802 0.013205 O\n0.110783 0.403115 0.342295 O\n0.762348 0.416776 0.778809 O\n0.444841 0.421108 0.321089 O\n0.733695 0.434565 0.456322 O\n0.600910 0.457547 0.130551 O\n0.935668 0.456818 0.102429 O\n0.064332 0.543182 0.897571 O\n0.399090 0.542453 0.869449 O\n0.266305 0.565435 0.543678 O\n0.555159 0.578892 0.678911 O\n0.237652 0.583224 0.221191 O\n0.889217 0.596885 0.657705 O\n0.731606 0.593198 0.986795 O\n0.775443 0.610598 0.318646 O\n0.943565 0.672670 0.461833 O\n0.742848 0.713374 0.800829 O\n0.775335 0.711490 0.139616 O\n0.607746 0.716687 0.453963 O\n0.107746 0.783313 0.046037 O\n0.275335 0.788510 0.360384 O\n0.242848 0.786626 0.699171 O\n0.443565 0.827330 0.038167 O\n0.275443 0.889402 0.181354 O\n0.231606 0.906802 0.513205 O\n0.737652 0.916776 0.278809 O\n0.389217 0.903115 0.842295 O\n0.055159 0.921108 0.821089 O\n0.766305 0.934565 0.956322 O\n0.899090 0.957547 0.630551 O\n0.564332 0.956818 0.602429 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.3726069967058936,
"density_atomic": 0.09012080113598622,
"volume": 932.0822600461536,
"volume_molar": 6.682298297496263,
"formula_full": "Li12 Fe12 P12 O48",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -630.47191922,
"energy_per_atom": -7.505618085952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.42391922,
"band_gap": 3.1003000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.0000018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.216000Z",
"spacegroup": 14
},
{
"id": "mp-1179587",
"created_at": "2022-09-04T14:47:21.763938Z",
"structure_string": "Sb8 O16\n1.0\n5.581407 0.000000 0.000000\n0.000000 6.066209 0.000000\n0.000000 0.000000 10.491225\nSb O\n8 16\ndirect\n0.152212 0.000000 0.000000 Sb\n0.847788 0.000000 0.500000 Sb\n0.000000 0.595874 0.250000 Sb\n0.500000 0.904126 0.250000 Sb\n0.347788 0.500000 0.500000 Sb\n0.000000 0.404126 0.750000 Sb\n0.652212 0.500000 0.000000 Sb\n0.500000 0.095874 0.750000 Sb\n0.392855 0.872422 0.872438 O\n0.892855 0.627578 0.872438 O\n0.270891 0.294387 0.865972 O\n0.729109 0.294387 0.634028 O\n0.107145 0.372422 0.372438 O\n0.229109 0.794387 0.365972 O\n0.392855 0.127578 0.127562 O\n0.770891 0.205613 0.865972 O\n0.892855 0.372422 0.127562 O\n0.607145 0.127578 0.372438 O\n0.770891 0.794387 0.134028 O\n0.229109 0.205613 0.634028 O\n0.107145 0.627578 0.627562 O\n0.270891 0.705613 0.134028 O\n0.607145 0.872422 0.627562 O\n0.729109 0.705613 0.365972 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Sb",
"O"
],
"chemical_system": "O-Sb",
"density": 5.750317205376628,
"density_atomic": 0.06756534189404768,
"volume": 355.2117006620865,
"volume_molar": 8.913061920775293,
"formula_full": "Sb8 O16",
"formula_reduced": "SbO2",
"formula_anonymous": "AB2",
"energy": -153.77333883999998,
"energy_per_atom": -6.407222451666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.78133884,
"band_gap": 1.7723000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.788000Z",
"spacegroup": 52
},
{
"id": "mp-1202578",
"created_at": "2022-09-04T14:47:21.793521Z",
"structure_string": "Nd32 Mo42 O112\n1.0\n0.100928 0.000000 -13.595450\n0.000000 -13.780607 0.000000\n-13.546198 0.000000 2.574508\nNd Mo O\n32 42 112\ndirect\n0.228658 0.621688 0.626821 Nd\n0.271342 0.121688 0.373179 Nd\n0.771342 0.378312 0.373179 Nd\n0.728658 0.878312 0.626821 Nd\n0.226873 0.802489 0.865910 Nd\n0.273127 0.302489 0.134090 Nd\n0.773127 0.197511 0.134090 Nd\n0.726873 0.697511 0.865910 Nd\n0.428792 0.811133 0.684691 Nd\n0.071208 0.311133 0.315309 Nd\n0.571208 0.188867 0.315309 Nd\n0.928792 0.688867 0.684691 Nd\n0.455214 0.611405 0.895737 Nd\n0.044786 0.111405 0.104263 Nd\n0.544786 0.388595 0.104263 Nd\n0.955214 0.888595 0.895737 Nd\n0.855813 0.663140 0.350128 Nd\n0.644187 0.163140 0.649872 Nd\n0.144187 0.336860 0.649872 Nd\n0.355813 0.836860 0.350128 Nd\n0.374593 0.586252 0.149913 Nd\n0.125407 0.086252 0.850087 Nd\n0.625407 0.413748 0.850087 Nd\n0.874593 0.913748 0.149913 Nd\n0.362857 0.330811 0.873810 Nd\n0.137143 0.830811 0.126190 Nd\n0.637143 0.669189 0.126190 Nd\n0.862857 0.169189 0.873810 Nd\n0.138868 0.629571 0.306718 Nd\n0.361132 0.129571 0.693282 Nd\n0.861132 0.370429 0.693282 Nd\n0.638868 0.870429 0.306718 Nd\n0.269342 0.418420 0.472406 Mo\n0.230658 0.918420 0.527594 Mo\n0.730658 0.581580 0.527594 Mo\n0.769342 0.081580 0.472406 Mo\n0.072026 0.776227 0.476727 Mo\n0.427974 0.276227 0.523273 Mo\n0.927974 0.223773 0.523273 Mo\n0.572026 0.723773 0.476727 Mo\n0.429820 0.440870 0.653094 Mo\n0.070180 0.940870 0.346906 Mo\n0.570180 0.559130 0.346906 Mo\n0.929820 0.059130 0.653094 Mo\n0.583041 0.600725 0.650378 Mo\n0.916959 0.100725 0.349622 Mo\n0.416959 0.399275 0.349622 Mo\n0.083041 0.899275 0.650378 Mo\n0.585145 0.428224 0.523902 Mo\n0.914855 0.928224 0.476098 Mo\n0.414855 0.571776 0.476098 Mo\n0.085145 0.071776 0.523902 Mo\n0.227698 0.496147 0.959349 Mo\n0.272302 0.996147 0.040651 Mo\n0.772302 0.503853 0.040651 Mo\n0.727698 0.003853 0.959349 Mo\n0.081895 0.512020 0.793884 Mo\n0.418105 0.012020 0.206116 Mo\n0.918105 0.487980 0.206116 Mo\n0.581895 0.987980 0.793884 Mo\n0.935193 0.654811 0.074700 Mo\n0.564807 0.154811 0.925300 Mo\n0.064807 0.345189 0.925300 Mo\n0.435193 0.845189 0.074700 Mo\n0.081832 0.643431 0.951428 Mo\n0.418168 0.143431 0.048572 Mo\n0.918168 0.356569 0.048572 Mo\n0.581832 0.856569 0.951428 Mo\n0.079650 0.489544 0.092525 Mo\n0.420350 0.989544 0.907475 Mo\n0.920350 0.510456 0.907475 Mo\n0.579650 0.010456 0.092525 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.732489 0.606720 0.671498 O\n0.767511 0.106720 0.328502 O\n0.267511 0.393280 0.328502 O\n0.232489 0.893280 0.671498 O\n0.274909 0.441606 0.619281 O\n0.225091 0.941606 0.380719 O\n0.725091 0.558394 0.380719 O\n0.774909 0.058394 0.619281 O\n0.242140 0.066750 0.544552 O\n0.257860 0.566750 0.455448 O\n0.757860 0.933250 0.455448 O\n0.742140 0.433250 0.544552 O\n0.225911 0.766979 0.514818 O\n0.274089 0.266979 0.485182 O\n0.774089 0.233021 0.485182 O\n0.725911 0.733021 0.514818 O\n0.889007 0.590512 0.537637 O\n0.610993 0.090512 0.462363 O\n0.110993 0.409488 0.462363 O\n0.389007 0.909488 0.537637 O\n0.079151 0.750775 0.626762 O\n0.420849 0.250775 0.373238 O\n0.920849 0.249225 0.373238 O\n0.579151 0.749225 0.626762 O\n0.928649 0.212068 0.668821 O\n0.571351 0.712068 0.331179 O\n0.071351 0.787932 0.331179 O\n0.428649 0.287932 0.668821 O\n0.076410 0.219298 0.536978 O\n0.423590 0.719298 0.463022 O\n0.923590 0.780702 0.463022 O\n0.576410 0.280702 0.536978 O\n0.943360 0.373814 0.553399 O\n0.556640 0.873814 0.446601 O\n0.056640 0.626186 0.446601 O\n0.443360 0.126186 0.553399 O\n0.923102 0.901180 0.630559 O\n0.576898 0.401180 0.369441 O\n0.076898 0.098820 0.369441 O\n0.423102 0.598820 0.630559 O\n0.092344 0.049655 0.677435 O\n0.407656 0.549655 0.322565 O\n0.907656 0.950345 0.322565 O\n0.592344 0.450345 0.677435 O\n0.953095 0.044597 0.805958 O\n0.546905 0.544597 0.194042 O\n0.046905 0.955403 0.194042 O\n0.453095 0.455403 0.805958 O\n0.079959 0.885797 0.793709 O\n0.420041 0.385797 0.206291 O\n0.920041 0.114203 0.206291 O\n0.579959 0.614203 0.793709 O\n0.235929 0.641931 0.970382 O\n0.264071 0.141931 0.029618 O\n0.764071 0.358069 0.029618 O\n0.735929 0.858069 0.970382 O\n0.219186 0.346704 0.958095 O\n0.280814 0.846704 0.041905 O\n0.780814 0.653296 0.041905 O\n0.719186 0.153296 0.958095 O\n0.264443 0.978611 0.888833 O\n0.235557 0.478611 0.111167 O\n0.735557 0.021389 0.111167 O\n0.764443 0.521389 0.888833 O\n0.231136 0.481993 0.813136 O\n0.268864 0.981993 0.186864 O\n0.768864 0.518007 0.186864 O\n0.731136 0.018007 0.813136 O\n0.888457 0.006243 0.996637 O\n0.611543 0.506243 0.003363 O\n0.111543 0.993757 0.003363 O\n0.388457 0.493757 0.996637 O\n0.081963 0.660736 0.803059 O\n0.418037 0.160736 0.196941 O\n0.918037 0.339264 0.196941 O\n0.581963 0.839264 0.803059 O\n0.049430 0.364754 0.771824 O\n0.450570 0.864754 0.228176 O\n0.950570 0.635246 0.228176 O\n0.549430 0.135246 0.771824 O\n0.924368 0.527667 0.755123 O\n0.575632 0.027667 0.244877 O\n0.075632 0.472333 0.244877 O\n0.424368 0.972333 0.755123 O\n0.090389 0.518216 0.637785 O\n0.409611 0.018216 0.362215 O\n0.909611 0.481784 0.362215 O\n0.590389 0.981784 0.637785 O\n0.924015 0.665912 0.916233 O\n0.575985 0.165912 0.083767 O\n0.075985 0.334088 0.083767 O\n0.424015 0.834088 0.916233 O\n0.904030 0.353494 0.889838 O\n0.595970 0.853494 0.110162 O\n0.095970 0.646506 0.110162 O\n0.404030 0.146506 0.889838 O\n0.044339 0.196070 0.927721 O\n0.455661 0.696070 0.072279 O\n0.955661 0.803930 0.072279 O\n0.544339 0.303930 0.927721 O\n0.094909 0.790378 0.958594 O\n0.405091 0.290378 0.041406 O\n0.905091 0.209622 0.041406 O\n0.594909 0.709622 0.958594 O\n0.747618 0.267094 0.751914 O\n0.752382 0.767094 0.248086 O\n0.252382 0.732906 0.248086 O\n0.247618 0.232906 0.751914 O\n0.824770 0.793229 0.760855 O\n0.675230 0.293229 0.239145 O\n0.175230 0.206771 0.239145 O\n0.324770 0.706771 0.760855 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 6.838567352032538,
"density_atomic": 0.07339166954082448,
"volume": 2534.347578733532,
"volume_molar": 8.205482717149737,
"formula_full": "Nd32 Mo42 O112",
"formula_reduced": "Nd16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1631.6214539200002,
"energy_per_atom": -8.772158354408603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.19345392,
"band_gap": 1.0632,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.883000Z",
"spacegroup": 14
},
{
"id": "mp-852069",
"created_at": "2022-09-04T14:47:21.934467Z",
"structure_string": "Li2 Sn2 P2 H2 O10\n1.0\n5.173127 0.000000 0.000000\n-0.638392 5.893058 0.000000\n-2.065982 -3.035284 7.204063\nLi Sn P H O\n2 2 2 2 10\ndirect\n0.426020 0.776812 0.824072 Li\n0.573980 0.223188 0.175928 Li\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.130062 0.425108 0.220263 P\n0.869938 0.574892 0.779737 P\n0.327468 0.651880 0.300209 H\n0.672532 0.348120 0.699791 H\n0.419406 0.174171 0.760681 O\n0.969819 0.430604 0.352911 O\n0.951875 0.932267 0.691396 O\n0.587622 0.709484 0.049644 O\n0.974319 0.527946 0.135947 O\n0.025681 0.472054 0.864053 O\n0.412378 0.290516 0.950356 O\n0.048125 0.067733 0.308604 O\n0.030181 0.569396 0.647089 O\n0.580594 0.825829 0.239319 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Li",
"Sn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-Sn",
"density": 3.5934239537688693,
"density_atomic": 0.08195984852384824,
"volume": 219.61973239570415,
"volume_molar": 7.3476719008914575,
"formula_full": "Li2 Sn2 P2 H2 O10",
"formula_reduced": "LiSnPHO5",
"formula_anonymous": "ABCDE5",
"energy": -73.2433395,
"energy_per_atom": -4.069074416666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.2753395,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4262209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.231000Z",
"spacegroup": 2
},
{
"id": "mp-1048042",
"created_at": "2022-09-04T14:47:21.629232Z",
"structure_string": "Sr4 Al2 Ga2 Cu4 O14\n1.0\n2.703983 11.875457 0.000000\n-2.703983 11.875457 0.000000\n0.000000 1.167224 5.163321\nSr Al Ga Cu O\n4 2 2 4 14\ndirect\n0.135926 0.664289 0.852072 Sr\n0.870117 0.330332 0.160785 Sr\n0.664289 0.135926 0.352072 Sr\n0.330332 0.870117 0.660785 Sr\n0.490788 0.008991 0.486991 Al\n0.008991 0.490788 0.986991 Al\n0.681312 0.319056 0.710239 Ga\n0.319056 0.681312 0.210239 Ga\n0.939137 0.445125 0.562244 Cu\n0.557825 0.058511 0.934190 Cu\n0.445125 0.939137 0.062244 Cu\n0.058510 0.557825 0.434190 Cu\n0.728688 0.874133 0.620120 O\n0.646145 0.354391 0.351010 O\n0.874133 0.728688 0.120120 O\n0.293332 0.856905 0.200782 O\n0.775995 0.610867 0.891543 O\n0.610867 0.775995 0.391543 O\n0.354391 0.646145 0.851010 O\n0.138566 0.260460 0.238876 O\n0.260460 0.138566 0.738876 O\n0.856905 0.293332 0.700782 O\n0.710627 0.139657 0.845307 O\n0.139657 0.710627 0.345307 O\n0.230746 0.382458 0.764106 O\n0.382458 0.230746 0.264106 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Ga",
"Cu",
"O"
],
"chemical_system": "Al-Cu-Ga-O-Sr",
"density": 5.1181624595348385,
"density_atomic": 0.07840792094810412,
"volume": 331.599150769584,
"volume_molar": 7.680526007041912,
"formula_full": "Sr4 Al2 Ga2 Cu4 O14",
"formula_reduced": "Sr2AlGaCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -166.7032827,
"energy_per_atom": -6.411664719230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.0852827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.354000Z",
"spacegroup": 9
},
{
"id": "mp-9522",
"created_at": "2022-09-04T14:47:21.631093Z",
"structure_string": "K1 Th2 Se6\n1.0\n-2.124548 2.793519 11.223141\n2.124548 -2.793519 11.223141\n2.124548 2.793519 -11.223141\nK Th Se\n1 2 6\ndirect\n0.000000 0.000000 0.000000 K\n0.321854 0.821854 0.500000 Th\n0.678146 0.178146 0.500000 Th\n0.228281 0.228281 0.000000 Se\n0.358694 0.604790 0.753905 Se\n0.641306 0.395210 0.246095 Se\n0.149115 0.395210 0.753905 Se\n0.850885 0.604790 0.246095 Se\n0.771719 0.771719 0.000000 Se\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Th",
"Se"
],
"chemical_system": "K-Se-Th",
"density": 6.088662776501208,
"density_atomic": 0.03377924371181492,
"volume": 266.4358052768388,
"volume_molar": 17.827932476456375,
"formula_full": "K1 Th2 Se6",
"formula_reduced": "K(ThSe3)2",
"formula_anonymous": "AB2C6",
"energy": -53.06194794,
"energy_per_atom": -5.895771993333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.22994794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.578000Z",
"spacegroup": 71
},
{
"id": "mp-1245614",
"created_at": "2022-09-04T14:47:21.637786Z",
"structure_string": "Sr28 Mn4 N24\n1.0\n11.843452 0.000000 0.000000\n-0.000000 6.715055 0.000000\n0.000000 0.000000 13.665481\nSr Mn N\n28 4 24\ndirect\n0.037164 0.735455 0.978967 Sr\n0.462836 0.764545 0.478967 Sr\n0.537164 0.764545 0.021033 Sr\n0.962836 0.735455 0.521033 Sr\n0.962836 0.264545 0.021033 Sr\n0.537164 0.235455 0.521033 Sr\n0.462836 0.235455 0.978967 Sr\n0.037164 0.264545 0.478967 Sr\n0.218457 0.862192 0.621399 Sr\n0.281543 0.637808 0.121399 Sr\n0.718457 0.637808 0.378601 Sr\n0.781543 0.862192 0.878601 Sr\n0.781543 0.137808 0.378601 Sr\n0.718457 0.362192 0.878601 Sr\n0.281543 0.362192 0.621399 Sr\n0.218457 0.137808 0.121399 Sr\n0.291565 0.614531 0.869786 Sr\n0.208435 0.885469 0.369786 Sr\n0.791565 0.885469 0.130214 Sr\n0.708435 0.614531 0.630214 Sr\n0.708435 0.385469 0.130214 Sr\n0.791565 0.114531 0.630214 Sr\n0.208435 0.114531 0.869786 Sr\n0.291565 0.385469 0.369786 Sr\n-0.000000 0.435062 0.750000 Sr\n0.500000 0.064938 0.250000 Sr\n-0.000000 0.564938 0.250000 Sr\n0.500000 0.935062 0.750000 Sr\n-0.000000 0.927442 0.750000 Mn\n0.500000 0.572558 0.250000 Mn\n-0.000000 0.072558 0.250000 Mn\n0.500000 0.427442 0.750000 Mn\n0.117418 0.772601 0.787279 N\n0.382582 0.727399 0.287279 N\n0.617418 0.727399 0.212721 N\n0.882582 0.772601 0.712721 N\n0.882582 0.227399 0.212721 N\n0.617418 0.272601 0.712721 N\n0.382582 0.272601 0.787279 N\n0.117418 0.227399 0.287279 N\n0.166091 0.590564 0.497135 N\n0.333909 0.909436 0.997135 N\n0.666091 0.909436 0.502865 N\n0.833909 0.590564 0.002865 N\n0.833909 0.409436 0.502865 N\n0.666091 0.090564 0.002865 N\n0.333909 0.090564 0.497135 N\n0.166091 0.409436 0.997135 N\n0.460627 0.583595 0.646682 N\n0.039373 0.916405 0.146682 N\n0.960627 0.916405 0.353318 N\n0.539373 0.583595 0.853318 N\n0.539373 0.416405 0.353318 N\n0.960627 0.083595 0.853318 N\n0.039373 0.083595 0.646682 N\n0.460627 0.416405 0.146682 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"N"
],
"chemical_system": "Mn-N-Sr",
"density": 4.597882642884754,
"density_atomic": 0.051527043686377935,
"volume": 1086.807936058722,
"volume_molar": 11.6873399464834,
"formula_full": "Sr28 Mn4 N24",
"formula_reduced": "Sr7MnN6",
"formula_anonymous": "AB6C7",
"energy": -325.63795597,
"energy_per_atom": -5.814963499464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.97395597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5097467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.614000Z",
"spacegroup": 60
},
{
"id": "mp-767972",
"created_at": "2022-09-04T14:47:21.645135Z",
"structure_string": "Li2 Fe3 Ni1 O8\n1.0\n5.911040 0.000000 0.000000\n-2.923808 5.151612 0.000000\n-0.011976 -3.379749 4.928760\nLi Fe Ni O\n2 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Ni\n0.736218 0.440435 0.789422 O\n0.272606 0.942022 0.784210 O\n0.735743 0.937672 0.784662 O\n0.289394 0.459009 0.795350 O\n0.710606 0.540991 0.204650 O\n0.264257 0.062328 0.215338 O\n0.727394 0.057978 0.215790 O\n0.263782 0.559565 0.210578 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.072647350642448,
"density_atomic": 0.09327887939721595,
"volume": 150.08756634374674,
"volume_molar": 6.456060363199153,
"formula_full": "Li2 Fe3 Ni1 O8",
"formula_reduced": "Li2Fe3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -89.78488216,
"energy_per_atom": -6.413205868571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.97988216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.999318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.258000Z",
"spacegroup": 2
}
]
}