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{
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"results": [
{
"id": "mp-753314",
"created_at": "2022-09-04T14:46:39.976919Z",
"structure_string": "Eu2 Se1 O2\n1.0\n-1.974360 1.974360 6.324200\n1.974360 -1.974360 6.324200\n1.974360 1.974360 -6.324200\nEu Se O\n2 1 2\ndirect\n0.342332 0.342332 0.000000 Eu\n0.657668 0.657668 0.000000 Eu\n0.000000 0.000000 0.000000 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 5,
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"density": 6.986512499123153,
"density_atomic": 0.05070511005141499,
"volume": 98.60939055116928,
"volume_molar": 11.876792603139107,
"formula_full": "Eu2 Se1 O2",
"formula_reduced": "Eu2SeO2",
"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:37:47.223000Z",
"spacegroup": 139
},
{
"id": "mp-753315",
"created_at": "2022-09-04T14:46:11.773473Z",
"structure_string": "Mg3 Zn1 O4\n1.0\n3.023002 -4.276707 0.000000\n3.023002 4.276707 0.000000\n0.000000 0.000000 3.028076\nMg Zn O\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.253177 0.746823 0.000000 O\n0.744074 0.744074 0.500000 O\n0.255926 0.255926 0.500000 O\n0.746823 0.253177 0.000000 O\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Mg-O-Zn",
"density": 4.290882771181038,
"density_atomic": 0.1021751510135979,
"volume": 78.29692367115098,
"volume_molar": 5.893938692783089,
"formula_full": "Mg3 Zn1 O4",
"formula_reduced": "Mg3ZnO4",
"formula_anonymous": "AB3C4",
"energy": -47.49001676,
"energy_per_atom": -5.936252095,
"energy_above_hull": null,
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"band_gap": 3.1526000000000005,
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"is_magnetic": false,
"total_magnetization": 4.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.744000Z",
"spacegroup": 65
},
{
"id": "mp-753316",
"created_at": "2022-09-04T14:43:18.029943Z",
"structure_string": "Li2 Ag1 F5\n1.0\n3.658040 0.000000 0.000000\n0.922420 4.927742 0.000000\n0.584960 0.177608 5.930014\nLi Ag F\n2 1 5\ndirect\n0.364950 0.211564 0.433473 Li\n0.830167 0.633087 0.588969 Li\n0.925257 0.036735 0.006404 Ag\n0.002979 0.166403 0.690550 F\n0.204934 0.293562 0.120631 F\n0.364629 0.556348 0.524806 F\n0.648466 0.775334 0.894496 F\n0.788618 0.941666 0.326019 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 3.366979533311392,
"density_atomic": 0.07484070271809867,
"volume": 106.89370502216525,
"volume_molar": 8.046611725017476,
"formula_full": "Li2 Ag1 F5",
"formula_reduced": "Li2AgF5",
"formula_anonymous": "AB2C5",
"energy": -33.94430672,
"energy_per_atom": -4.24303834,
"energy_above_hull": null,
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"energy_uncorrected": -31.63430672,
"band_gap": 0.6790000000000003,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.899000Z",
"spacegroup": 1
},
{
"id": "mp-753317",
"created_at": "2022-09-04T14:48:14.320715Z",
"structure_string": "Li1 Ni3 O1 F5\n1.0\n5.133384 -0.021476 0.027440\n-2.548641 1.562262 4.678393\n2.585294 -4.490211 -0.042838\nLi Ni O F\n1 3 1 5\ndirect\n0.156835 0.439526 0.163774 Li\n0.364307 0.027568 0.330902 Ni\n0.655009 0.951050 0.627769 Ni\n0.835098 0.564375 0.873623 Ni\n0.546634 0.750621 0.256017 O\n0.060839 0.248056 0.451823 F\n0.251829 0.761302 0.933300 F\n0.752362 0.251800 0.053132 F\n0.442086 0.257027 0.748084 F\n0.935001 0.748677 0.561578 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.544150833589024,
"density_atomic": 0.09307599223565759,
"volume": 107.43909100298563,
"volume_molar": 6.470133291464291,
"formula_full": "Li1 Ni3 O1 F5",
"formula_reduced": "LiNi3OF5",
"formula_anonymous": "ABC3D5",
"energy": -55.48813483,
"energy_per_atom": -5.548813483,
"energy_above_hull": null,
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"band_gap": 3.2492,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:40:07.535000Z",
"spacegroup": 1
},
{
"id": "mp-753318",
"created_at": "2022-09-04T14:45:16.339455Z",
"structure_string": "Dy2 B2 O6\n1.0\n2.056676 -3.379498 0.000000\n2.056676 3.379498 0.000000\n0.000000 0.000000 8.671067\nDy B O\n2 2 6\ndirect\n0.052462 0.052462 0.000000 Dy\n0.052462 0.052462 0.500000 Dy\n0.501869 0.758455 0.250000 B\n0.758455 0.501869 0.750000 B\n0.333568 0.674862 0.103573 O\n0.333568 0.674862 0.396427 O\n0.892411 0.957574 0.250000 O\n0.674862 0.333568 0.603573 O\n0.674862 0.333568 0.896427 O\n0.957574 0.892411 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Dy",
"B",
"O"
],
"chemical_system": "B-Dy-O",
"density": 6.097586218203746,
"density_atomic": 0.08296203346934711,
"volume": 120.53706474895905,
"volume_molar": 7.258911707154656,
"formula_full": "Dy2 B2 O6",
"formula_reduced": "DyBO3",
"formula_anonymous": "ABC3",
"energy": -86.92332451,
"energy_per_atom": -8.692332451,
"energy_above_hull": null,
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"energy_uncorrected": -82.80132451,
"band_gap": 4.514,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.968000Z",
"spacegroup": 40
},
{
"id": "mp-753319",
"created_at": "2022-09-04T14:43:11.662185Z",
"structure_string": "Li3 Nb4 Sn1 O12\n1.0\n5.443455 0.000000 0.000000\n-0.009255 5.664446 0.000000\n-0.011699 -0.422953 7.823001\nLi Nb Sn O\n3 4 1 12\ndirect\n0.495580 0.936180 0.784286 Li\n0.004143 0.431225 0.786634 Li\n0.496766 0.930473 0.282218 Li\n0.008387 0.985822 0.994611 Nb\n0.500090 0.517867 0.502774 Nb\n0.999858 0.019096 0.507363 Nb\n0.504354 0.492104 0.982273 Nb\n0.005594 0.469127 0.262142 Sn\n0.292358 0.236433 0.433054 O\n0.110775 0.027929 0.741806 O\n0.310376 0.827254 0.037109 O\n0.221674 0.749279 0.445575 O\n0.802003 0.711166 0.928800 O\n0.384449 0.543128 0.741043 O\n0.561247 0.532927 0.237039 O\n0.192413 0.314392 0.016550 O\n0.807074 0.335907 0.543324 O\n0.701749 0.219095 0.928522 O\n0.896662 0.033251 0.236722 O\n0.704449 0.828147 0.537755 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Sn",
"O"
],
"chemical_system": "Li-Nb-O-Sn",
"density": 4.840524583247486,
"density_atomic": 0.08291336323632424,
"volume": 241.2156402701323,
"volume_molar": 7.2631726961013054,
"formula_full": "Li3 Nb4 Sn1 O12",
"formula_reduced": "Li3Nb4SnO12",
"formula_anonymous": "AB3C4D12",
"energy": -163.59103352,
"energy_per_atom": -8.179551675999999,
"energy_above_hull": null,
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"energy_uncorrected": -155.34703352,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.395000Z",
"spacegroup": 1
},
{
"id": "mp-753320",
"created_at": "2022-09-04T14:47:01.477243Z",
"structure_string": "Rb1 V4 O10\n1.0\n1.865484 5.871617 0.000000\n-1.865484 5.871617 0.000000\n0.000000 1.865411 9.762977\nRb V O\n1 4 10\ndirect\n0.500000 0.500000 0.500000 Rb\n0.909520 0.909520 0.154693 V\n0.793692 0.793692 0.843137 V\n0.206308 0.206308 0.156863 V\n0.090480 0.090480 0.845307 V\n0.935051 0.935051 0.905016 O\n0.897827 0.897827 0.321506 O\n0.837499 0.837499 0.677139 O\n0.379419 0.379419 0.126299 O\n0.257811 0.257811 0.885893 O\n0.742189 0.742189 0.114107 O\n0.620581 0.620581 0.873701 O\n0.162501 0.162501 0.322861 O\n0.102173 0.102173 0.678494 O\n0.064949 0.064949 0.094984 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Rb",
"V",
"O"
],
"chemical_system": "O-Rb-V",
"density": 3.487821192475849,
"density_atomic": 0.07013418417357252,
"volume": 213.87573230875617,
"volume_molar": 8.586598434076063,
"formula_full": "Rb1 V4 O10",
"formula_reduced": "RbV4O10",
"formula_anonymous": "AB4C10",
"energy": -122.18377762,
"energy_per_atom": -8.145585174666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -108.51377762,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.795000Z",
"spacegroup": 12
},
{
"id": "mp-753321",
"created_at": "2022-09-04T14:47:14.318131Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n-5.689468 0.000494 -0.000138\n-2.844217 -4.186300 6.296010\n-2.844948 4.187314 6.296359\nLi Fe P O\n4 4 4 16\ndirect\n0.500004 0.999985 0.000000 Li\n0.000002 0.500001 0.499989 Li\n0.250001 0.249992 0.250003 Li\n0.750007 0.749995 0.749985 Li\n0.374958 0.443069 0.807004 Fe\n0.124987 0.056976 0.693070 Fe\n0.874992 0.943038 0.306935 Fe\n0.625023 0.556950 0.193044 Fe\n0.125023 0.728969 0.021062 P\n0.624997 0.228989 0.521061 P\n0.374978 0.771024 0.478950 P\n0.875005 0.271017 0.978928 P\n0.654747 0.159071 0.090879 O\n0.154709 0.659060 0.590915 O\n0.404790 0.340906 0.409125 O\n0.904792 0.840920 0.909096 O\n0.095223 0.159086 0.090869 O\n0.595211 0.659081 0.590900 O\n0.845244 0.340928 0.409111 O\n0.345304 0.840931 0.909087 O\n0.224260 0.520026 0.031437 O\n0.724246 0.020067 0.531420 O\n0.025674 0.718685 0.229969 O\n0.525691 0.218658 0.729941 O\n0.474319 0.781318 0.270040 O\n0.974322 0.281348 0.770028 O\n0.275737 0.979954 0.468579 O\n0.775752 0.479955 0.968572 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.4932681714461458,
"density_atomic": 0.09334503738533925,
"volume": 299.96238454983654,
"volume_molar": 6.451484651658445,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -209.70365064,
"energy_per_atom": -7.489416094285715,
"energy_above_hull": null,
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"energy_uncorrected": -189.68765064,
"band_gap": 3.4616,
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"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.977000Z",
"spacegroup": 63
},
{
"id": "mp-753322",
"created_at": "2022-09-04T14:39:41.174974Z",
"structure_string": "Li6 Mn6 O6 F10\n1.0\n0.000053 -4.129422 4.129631\n-4.448255 8.492243 4.362761\n-4.574565 -4.249939 -0.120466\nLi Mn O F\n6 6 6 10\ndirect\n0.178688 0.569128 0.212132 Li\n0.678335 0.069126 0.712135 Li\n0.876638 0.613488 0.860177 Li\n0.376710 0.113486 0.360177 Li\n0.013795 0.018086 0.990606 Li\n0.513682 0.518088 0.490618 Li\n0.936685 0.310989 0.437734 Mn\n0.923893 0.307933 0.943196 Mn\n0.423751 0.807800 0.443166 Mn\n0.436597 0.810984 0.937697 Mn\n0.440875 0.307793 0.943150 Mn\n0.940846 0.807930 0.443181 Mn\n0.075191 0.215758 0.066198 O\n0.574366 0.715763 0.566212 O\n0.797054 0.406910 0.812057 O\n0.297808 0.906913 0.312059 O\n0.579918 0.199134 0.038898 O\n0.080286 0.699139 0.538899 O\n0.297941 0.424168 0.828537 F\n0.797699 0.924173 0.328535 F\n0.553044 0.680448 0.068497 F\n0.052579 0.180878 0.569135 F\n0.059233 0.680891 0.069054 F\n0.558937 0.180439 0.568416 F\n0.829237 0.444867 0.302085 F\n0.328892 0.945439 0.802689 F\n0.313830 0.445409 0.302665 F\n0.813495 0.944840 0.802095 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.3776129320882666,
"density_atomic": 0.08665330088001569,
"volume": 323.12675588400424,
"volume_molar": 6.949695740198685,
"formula_full": "Li6 Mn6 O6 F10",
"formula_reduced": "Li3Mn3O3F5",
"formula_anonymous": "A3B3C3D5",
"energy": -189.38877144,
"energy_per_atom": -6.763884694285714,
"energy_above_hull": null,
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"energy_uncorrected": -170.63877144,
"band_gap": 0.2551999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.753000Z",
"spacegroup": 8
},
{
"id": "mp-753323",
"created_at": "2022-09-04T14:39:28.675501Z",
"structure_string": "Li8 Mn4 O2 F14\n1.0\n4.247459 4.362273 -0.102910\n0.030713 0.181237 -8.537443\n-4.284027 4.399275 -0.073196\nLi Mn O F\n8 4 2 14\ndirect\n0.748482 0.749158 0.751067 Li\n0.248572 0.249181 0.251009 Li\n0.994090 0.498812 0.013699 Li\n0.494187 0.998820 0.513709 Li\n0.248809 0.893866 0.001823 Li\n0.748712 0.393928 0.501812 Li\n0.254677 0.612190 0.487369 Li\n0.754529 0.112218 0.987351 Li\n0.249608 0.238849 0.750142 Mn\n0.510616 0.498843 0.010698 Mn\n0.749859 0.739074 0.250172 Mn\n0.010645 0.998795 0.510560 Mn\n0.747768 0.528737 0.240023 O\n0.247723 0.028500 0.740079 O\n0.740319 0.987431 0.729587 F\n0.240233 0.487427 0.229637 F\n0.519277 0.753510 0.488027 F\n0.019100 0.253474 0.988101 F\n0.753866 0.973990 0.258895 F\n0.253722 0.473862 0.758857 F\n0.990632 0.747771 0.500914 F\n0.490472 0.247759 0.000813 F\n0.508456 0.755079 0.994718 F\n0.008360 0.255065 0.494645 F\n0.977472 0.748732 0.009500 F\n0.477282 0.248688 0.509548 F\n0.756245 0.513117 0.763653 F\n0.256288 0.013120 0.263596 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.984652397752035,
"density_atomic": 0.0877917306929794,
"volume": 318.93664447646125,
"volume_molar": 6.859576309140451,
"formula_full": "Li8 Mn4 O2 F14",
"formula_reduced": "Li4Mn2OF7",
"formula_anonymous": "AB2C4D7",
"energy": -169.66896659,
"energy_per_atom": -6.059605949642857,
"energy_above_hull": null,
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"energy_uncorrected": -155.15496659,
"band_gap": 0.9575,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.170000Z",
"spacegroup": 1
},
{
"id": "mp-753326",
"created_at": "2022-09-04T14:40:13.873960Z",
"structure_string": "Li1 Ag2 F6\n1.0\n2.737199 -4.740967 0.000000\n2.737199 4.740967 0.000000\n0.000000 0.000000 4.817754\nLi Ag F\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.666667 0.333333 0.743048 Ag\n0.333333 0.666667 0.256952 Ag\n0.000000 0.657151 0.000000 F\n0.000000 0.354444 0.500000 F\n0.354444 0.000000 0.500000 F\n0.657151 0.000000 0.000000 F\n0.342849 0.342849 0.000000 F\n0.645556 0.645556 0.500000 F\n",
"nsites": 9,
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"elements": [
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"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 4.470980563831228,
"density_atomic": 0.07197714033824244,
"volume": 125.03969951718373,
"volume_molar": 8.366740789784272,
"formula_full": "Li1 Ag2 F6",
"formula_reduced": "LiAg2F6",
"formula_anonymous": "AB2C6",
"energy": -34.82475785,
"energy_per_atom": -3.8694175388888885,
"energy_above_hull": null,
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"energy_uncorrected": -32.05275785,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6529431,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.042000Z",
"spacegroup": 150
},
{
"id": "mp-753327",
"created_at": "2022-09-04T14:48:08.836593Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n4.924821 0.000000 0.000000\n0.000000 6.825244 0.000000\n0.000000 0.000000 10.791320\nLi Si Bi O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.895756 0.750000 0.580429 Si\n0.604244 0.750000 0.080429 Si\n0.395756 0.250000 0.919571 Si\n0.104244 0.250000 0.419571 Si\n0.949914 0.250000 0.721709 Bi\n0.550086 0.250000 0.221709 Bi\n0.449914 0.750000 0.778291 Bi\n0.050086 0.750000 0.278291 Bi\n0.753985 0.750000 0.441948 O\n0.755771 0.937215 0.658343 O\n0.755771 0.562785 0.658343 O\n0.724841 0.250000 0.923474 O\n0.775159 0.250000 0.423474 O\n0.744229 0.562785 0.158343 O\n0.744229 0.937215 0.158343 O\n0.746015 0.750000 0.941948 O\n0.253985 0.250000 0.058052 O\n0.255771 0.437215 0.841657 O\n0.255771 0.062785 0.841657 O\n0.224841 0.750000 0.576526 O\n0.275159 0.750000 0.076526 O\n0.244229 0.062785 0.341657 O\n0.244229 0.437215 0.341657 O\n0.246015 0.250000 0.558052 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 5.6400499143174025,
"density_atomic": 0.0771924505727289,
"volume": 362.72977204706126,
"volume_molar": 7.801463375393273,
"formula_full": "Li4 Si4 Bi4 O16",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
"energy": -194.77193458,
"energy_per_atom": -6.9561405207142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.77993458,
"band_gap": 3.1058,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.760000Z",
"spacegroup": 62
}
]
}