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=-total_magnetization&page=12167",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12165",
"results": [
{
"id": "mp-1233278",
"created_at": "2022-09-04T14:40:18.763440Z",
"structure_string": "Y3 Mg1 P3 O12\n1.0\n0.000000 0.000000 -6.295302\n-3.542038 -6.071238 0.000000\n-3.542038 6.071238 0.000000\nY Mg P O\n3 1 3 12\ndirect\n0.331448 0.000000 0.500000 Y\n0.668552 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.000000 Mg\n0.834857 0.000000 0.500000 P\n0.165142 0.500000 0.000000 P\n0.500000 0.500000 0.500000 P\n0.682447 0.856128 0.309785 O\n0.012485 0.443169 0.138515 O\n0.346616 0.691633 0.551197 O\n0.682447 0.143872 0.690215 O\n0.012485 0.556831 0.861486 O\n0.346616 0.308367 0.448803 O\n0.653384 0.551197 0.691633 O\n0.317553 0.309785 0.856128 O\n0.987515 0.138515 0.443169 O\n0.653384 0.448803 0.308367 O\n0.317553 0.690215 0.143872 O\n0.987515 0.861486 0.556831 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Y",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-O-P-Y",
"density": 3.5322120188507733,
"density_atomic": 0.0701740532445739,
"volume": 270.7553450529686,
"volume_molar": 8.581719997007088,
"formula_full": "Y3 Mg1 P3 O12",
"formula_reduced": "Y3Mg(PO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -156.49435322,
"energy_per_atom": -8.236544906315789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.25035322,
"band_gap": 1.3281,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.666000Z",
"spacegroup": 21
},
{
"id": "mp-571246",
"created_at": "2022-09-04T14:40:17.105777Z",
"structure_string": "Ge8 Br32\n1.0\n12.073757 0.000000 0.000000\n0.000000 12.073757 0.000000\n0.000000 0.000000 12.073757\nGe Br\n8 32\ndirect\n0.868472 0.631528 0.368472 Ge\n0.131528 0.368472 0.631528 Ge\n0.368472 0.868472 0.631528 Ge\n0.631528 0.368472 0.868472 Ge\n0.631528 0.131528 0.368472 Ge\n0.368472 0.631528 0.131528 Ge\n0.131528 0.131528 0.131528 Ge\n0.868472 0.868472 0.868472 Ge\n0.485761 0.757998 0.528502 Br\n0.242002 0.028502 0.014239 Br\n0.757998 0.528502 0.485761 Br\n0.242002 0.471498 0.514239 Br\n0.471498 0.985761 0.742002 Br\n0.014239 0.242002 0.028502 Br\n0.514239 0.242002 0.471498 Br\n0.742002 0.471498 0.985761 Br\n0.258332 0.758332 0.741668 Br\n0.028502 0.485761 0.742002 Br\n0.528502 0.485761 0.757998 Br\n0.971498 0.985761 0.757998 Br\n0.758332 0.758332 0.758332 Br\n0.971498 0.514239 0.257998 Br\n0.241668 0.241668 0.241668 Br\n0.528502 0.014239 0.257998 Br\n0.985761 0.742002 0.471498 Br\n0.028502 0.014239 0.242002 Br\n0.741668 0.258332 0.758332 Br\n0.514239 0.257998 0.971498 Br\n0.758332 0.741668 0.258332 Br\n0.257998 0.971498 0.514239 Br\n0.742002 0.028502 0.485761 Br\n0.741668 0.241668 0.258332 Br\n0.985761 0.757998 0.971498 Br\n0.257998 0.528502 0.014239 Br\n0.757998 0.971498 0.985761 Br\n0.471498 0.514239 0.242002 Br\n0.241668 0.258332 0.741668 Br\n0.258332 0.741668 0.241668 Br\n0.485761 0.742002 0.028502 Br\n0.014239 0.257998 0.528502 Br\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ge",
"Br"
],
"chemical_system": "Br-Ge",
"density": 2.960611264422317,
"density_atomic": 0.022726507403524956,
"volume": 1760.059268666855,
"volume_molar": 26.498311654636144,
"formula_full": "Ge8 Br32",
"formula_reduced": "GeBr4",
"formula_anonymous": "AB4",
"energy": -130.91299727,
"energy_per_atom": -3.27282493175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.82499726999998,
"band_gap": 3.0485,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.630000Z",
"spacegroup": 205
},
{
"id": "mp-861240",
"created_at": "2022-09-04T14:40:19.743693Z",
"structure_string": "Li12 Al8 Cr4 O24\n1.0\n-1.697874 0.000000 4.809579\n0.000001 8.629882 0.000000\n-8.270191 -0.000001 -4.855262\nLi Al Cr O\n12 8 4 24\ndirect\n0.000000 0.500000 0.500000 Li\n0.250001 0.000000 0.750000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.000000 0.250000 Li\n0.000001 0.167562 0.500000 Li\n0.250000 0.667562 0.750000 Li\n0.500000 0.167562 0.000000 Li\n0.750000 0.667562 0.250000 Li\n0.000001 0.832438 0.500000 Li\n0.250000 0.332438 0.750000 Li\n0.500000 0.832438 0.000000 Li\n0.750000 0.332439 0.250000 Li\n0.500001 0.333282 0.500001 Al\n0.750000 0.833283 0.749999 Al\n0.000000 0.333283 0.000000 Al\n0.250000 0.833283 0.250000 Al\n0.500001 0.666718 0.500001 Al\n0.750000 0.166718 0.749999 Al\n0.000000 0.666718 0.000000 Al\n0.250000 0.166718 0.250000 Al\n0.500007 0.999999 0.500000 Cr\n0.749994 0.499990 0.750003 Cr\n0.999993 0.999999 0.999991 Cr\n0.249998 0.499999 0.250004 Cr\n0.395534 0.500000 0.613688 O\n0.645534 0.000000 0.863689 O\n0.895534 0.500000 0.113689 O\n0.145534 0.000000 0.363688 O\n0.604467 0.500000 0.386311 O\n0.854467 0.000000 0.636312 O\n0.104467 0.500000 0.886312 O\n0.354467 0.000000 0.136311 O\n0.843914 0.672930 0.626933 O\n0.093912 0.172931 0.876935 O\n0.343913 0.672931 0.126933 O\n0.593911 0.172931 0.376934 O\n0.843914 0.327070 0.626933 O\n0.093912 0.827070 0.876934 O\n0.343913 0.327069 0.126934 O\n0.593911 0.827070 0.376933 O\n0.156088 0.672930 0.373065 O\n0.406086 0.172930 0.623067 O\n0.656089 0.672931 0.873066 O\n0.906087 0.172931 0.123067 O\n0.156088 0.327070 0.373065 O\n0.406086 0.827070 0.623067 O\n0.656089 0.327070 0.873066 O\n0.906088 0.827069 0.123067 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Al",
"Cr",
"O"
],
"chemical_system": "Al-Cr-Li-O",
"density": 3.5707354192672676,
"density_atomic": 0.11582875654873108,
"volume": 414.40486309464615,
"volume_molar": 5.1991758691343515,
"formula_full": "Li12 Al8 Cr4 O24",
"formula_reduced": "Li3Al2CrO6",
"formula_anonymous": "AB2C3D6",
"energy": -346.6743896,
"energy_per_atom": -7.222383116666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.1903896,
"band_gap": 3.5086000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.745000Z",
"spacegroup": 12
},
{
"id": "mp-24250",
"created_at": "2022-09-04T14:40:19.186559Z",
"structure_string": "Mn4 H4 S2 O12\n1.0\n5.827258 0.023022 2.228914\n1.614019 6.126475 2.648113\n0.024671 -0.005733 6.866630\nMn H S O\n4 4 2 12\ndirect\n0.183205 0.651884 0.847650 Mn\n0.816795 0.348116 0.152350 Mn\n0.316795 0.152350 0.348116 Mn\n0.683205 0.847650 0.651884 Mn\n0.196265 0.044064 0.770231 H\n0.303735 0.229769 0.955936 H\n0.803735 0.955936 0.229769 H\n0.696265 0.770231 0.044064 H\n0.250000 0.688922 0.311078 S\n0.750000 0.311078 0.688922 S\n0.086660 0.684226 0.535019 O\n0.413340 0.464981 0.315774 O\n0.586660 0.535019 0.684226 O\n0.913340 0.315774 0.464981 O\n0.800409 0.681231 0.946005 O\n0.699591 0.053995 0.318769 O\n0.199591 0.318769 0.053995 O\n0.300409 0.946005 0.681231 O\n0.893696 0.247496 0.845952 O\n0.606304 0.154048 0.752504 O\n0.106304 0.752504 0.154048 O\n0.393696 0.845952 0.247496 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 3.2577247189837615,
"density_atomic": 0.08993549248345427,
"volume": 244.61977571365847,
"volume_molar": 6.696066918305822,
"formula_full": "Mn4 H4 S2 O12",
"formula_reduced": "Mn2H2SO6",
"formula_anonymous": "AB2C2D6",
"energy": -158.59451062,
"energy_per_atom": -7.208841391818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.67851062,
"band_gap": 2.7417,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.160000Z",
"spacegroup": 15
},
{
"id": "mp-753144",
"created_at": "2022-09-04T14:40:18.742297Z",
"structure_string": "Li2 Mn4 O4 F6\n1.0\n0.000017 5.467547 0.000003\n-5.123866 2.733757 0.108382\n-2.662473 -0.000005 6.631101\nLi Mn O F\n2 4 4 6\ndirect\n0.000009 0.999975 0.500010 Li\n0.000018 0.999975 0.000010 Li\n0.392592 0.231241 0.798069 Mn\n0.376151 0.231278 0.298057 Mn\n0.623820 0.768755 0.701945 Mn\n0.607406 0.768791 0.201928 Mn\n0.708935 0.841089 0.937476 O\n0.449993 0.841114 0.437467 O\n0.549987 0.158913 0.562508 O\n0.291060 0.158938 0.062496 O\n0.180059 0.999934 0.749999 F\n0.819979 0.999995 0.250028 F\n0.062652 0.602497 0.662458 F\n0.665299 0.397338 0.837523 F\n0.334722 0.602663 0.162480 F\n0.937319 0.397505 0.337547 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.7108668664088458,
"density_atomic": 0.08686552926363922,
"volume": 184.19274176571895,
"volume_molar": 6.932716361771815,
"formula_full": "Li2 Mn4 O4 F6",
"formula_reduced": "LiMn2O2F3",
"formula_anonymous": "AB2C2D3",
"energy": -112.40080292,
"energy_per_atom": -7.0250501825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.20880292,
"band_gap": 1.0411,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.173000Z",
"spacegroup": 15
},
{
"id": "mp-1221885",
"created_at": "2022-09-04T14:40:18.739083Z",
"structure_string": "Mn2 Cu2 O8\n1.0\n-2.903859 2.927414 3.982651\n2.903859 -2.927414 3.982651\n2.903859 2.927414 -3.982651\nMn Cu O\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.125955 0.875955 0.250000 Cu\n0.874045 0.124045 0.750000 Cu\n0.266168 0.265160 0.001008 O\n0.764152 0.265160 0.498992 O\n0.750350 0.719367 0.469017 O\n0.750350 0.281334 0.030983 O\n0.733832 0.734840 0.998992 O\n0.235848 0.734840 0.501008 O\n0.249650 0.280633 0.530983 O\n0.249650 0.718666 0.969017 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 4.475137337244217,
"density_atomic": 0.08861134600533518,
"volume": 135.42283850735654,
"volume_molar": 6.796128296750412,
"formula_full": "Mn2 Cu2 O8",
"formula_reduced": "MnCuO4",
"formula_anonymous": "ABC4",
"energy": -78.26585216999999,
"energy_per_atom": -6.522154347499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.43385217,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.045000Z",
"spacegroup": 74
},
{
"id": "mp-19188",
"created_at": "2022-09-04T14:40:12.135273Z",
"structure_string": "Ba6 Mn4 O16\n1.0\n-3.116687 4.901911 0.000000\n-7.709704 -4.901911 4.214162\n2.289363 4.897368 5.881488\nBa Mn O\n6 4 16\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.311275 0.896242 0.377450 Ba\n0.811275 0.396242 0.377450 Ba\n0.188725 0.603758 0.622550 Ba\n0.688725 0.103758 0.622550 Ba\n0.610812 0.796396 0.778376 Mn\n0.389188 0.203604 0.221624 Mn\n0.110812 0.296396 0.778376 Mn\n0.889188 0.703604 0.221624 Mn\n0.493566 0.835478 0.012868 O\n0.993566 0.335478 0.012868 O\n0.006434 0.664522 0.987132 O\n0.506434 0.164522 0.987132 O\n0.090260 0.636580 0.303017 O\n0.590260 0.136580 0.303017 O\n0.606723 0.636580 0.303017 O\n0.106723 0.136580 0.303017 O\n0.848491 0.878349 0.303017 O\n0.348491 0.378349 0.303017 O\n0.651509 0.621651 0.696983 O\n0.151509 0.121651 0.696983 O\n0.893277 0.863420 0.696983 O\n0.393277 0.363420 0.696983 O\n0.409740 0.863420 0.696983 O\n0.909740 0.363420 0.696983 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 5.093168106559505,
"density_atomic": 0.06135749377975815,
"volume": 423.74612126966315,
"volume_molar": 9.814841495345927,
"formula_full": "Ba6 Mn4 O16",
"formula_reduced": "Ba3Mn2O8",
"formula_anonymous": "A2B3C8",
"energy": -190.44298947,
"energy_per_atom": -7.324730364230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.77898947,
"band_gap": 1.4078000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.415000Z",
"spacegroup": 166
},
{
"id": "mp-1244984",
"created_at": "2022-09-04T14:40:19.789550Z",
"structure_string": "Ga50 N50\n1.0\n13.016208 0.743258 0.676986\n0.782798 13.275872 1.261890\n0.665831 1.250629 13.224799\nGa N\n50 50\ndirect\n0.981076 0.450695 0.323795 Ga\n0.145196 0.680327 0.562638 Ga\n0.476736 0.547683 0.237890 Ga\n0.138566 0.463814 0.927620 Ga\n0.714161 0.198374 0.351622 Ga\n0.399323 0.609943 0.037523 Ga\n0.076523 0.085732 0.512490 Ga\n0.329105 0.578943 0.590048 Ga\n0.064897 0.277231 0.426825 Ga\n0.810202 0.542269 0.798544 Ga\n0.337924 0.459189 0.181311 Ga\n0.374602 0.913000 0.790846 Ga\n0.772225 0.573476 0.984168 Ga\n0.174799 0.873196 0.571643 Ga\n0.169020 0.205785 0.617589 Ga\n0.894068 0.973380 0.627248 Ga\n0.020479 0.569776 0.759553 Ga\n0.638641 0.957283 0.648336 Ga\n0.203400 0.006639 0.691492 Ga\n0.384436 0.784305 0.134847 Ga\n0.819759 0.589694 0.164586 Ga\n0.603781 0.610196 0.881579 Ga\n0.662223 0.822905 0.828728 Ga\n0.270377 0.653640 0.254189 Ga\n0.856025 0.812238 0.525546 Ga\n0.008451 0.394103 0.115567 Ga\n0.883454 0.630706 0.346708 Ga\n0.614895 0.027958 0.447261 Ga\n0.973824 0.217115 0.233325 Ga\n0.082413 0.938550 0.395659 Ga\n0.198506 0.340668 0.265248 Ga\n0.166668 0.404747 0.507831 Ga\n0.195999 0.463004 0.689746 Ga\n0.904346 0.724094 0.844736 Ga\n0.993220 0.770102 0.663221 Ga\n0.103880 0.733095 0.369468 Ga\n0.989233 0.745392 0.140679 Ga\n0.872397 0.850997 0.318931 Ga\n0.613981 0.631421 0.108207 Ga\n0.574224 0.685094 0.305509 Ga\n0.832859 0.022111 0.420803 Ga\n0.981794 0.011872 0.230087 Ga\n0.589862 0.836933 0.082947 Ga\n0.484951 0.789512 0.942278 Ga\n0.147897 0.574746 0.130694 Ga\n0.026178 0.938818 0.753030 Ga\n0.160649 0.137284 0.300841 Ga\n0.395299 0.631849 0.402043 Ga\n0.741111 0.772628 0.221647 Ga\n0.976940 0.593969 0.998237 Ga\n0.491967 0.255641 0.670835 N\n0.965947 0.007426 0.484189 N\n0.635056 0.127426 0.183515 N\n0.176271 0.929275 0.115239 N\n0.846436 0.282219 0.554688 N\n0.357130 0.123682 0.495024 N\n0.587993 0.356882 0.124367 N\n0.419523 0.337854 0.454328 N\n0.070294 0.171193 0.951371 N\n0.963976 0.459283 0.575204 N\n0.373620 0.114471 0.412837 N\n0.424046 0.229635 0.723032 N\n0.651372 0.413127 0.479517 N\n0.642129 0.041804 0.197816 N\n0.802407 0.218253 0.545539 N\n0.417481 0.637543 0.684950 N\n0.267508 0.922851 0.104216 N\n0.707133 0.199968 0.776799 N\n0.210351 0.699591 0.869021 N\n0.824651 0.270621 0.993617 N\n0.474863 0.337156 0.384251 N\n0.603718 0.371264 0.039029 N\n0.433927 0.812537 0.683227 N\n0.681022 0.478589 0.423418 N\n0.090839 0.450235 0.209634 N\n0.824493 0.274022 0.264801 N\n0.830227 0.944055 0.917627 N\n0.794596 0.372349 0.245055 N\n0.863671 0.436315 0.211840 N\n0.671454 0.691380 0.567315 N\n0.658404 0.610501 0.601885 N\n0.548266 0.109275 0.950325 N\n0.028805 0.103653 0.948948 N\n0.298447 0.141991 0.964384 N\n0.996564 0.249929 0.736981 N\n0.823624 0.959513 0.997781 N\n0.923383 0.291972 0.765454 N\n0.434391 0.946302 0.270303 N\n0.083863 0.935124 0.123737 N\n0.290107 0.201414 0.013941 N\n0.208480 0.779457 0.883851 N\n0.897093 0.520517 0.566912 N\n0.787894 0.198842 0.997507 N\n0.759022 0.703507 0.864301 N\n0.527428 0.183886 0.976726 N\n0.772802 0.943232 0.563013 N\n0.709606 0.122471 0.756569 N\n0.456289 0.912922 0.349609 N\n0.984275 0.733662 0.294779 N\n0.423872 0.725600 0.683730 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 3.086499328307249,
"density_atomic": 0.0443984235394014,
"volume": 2252.332223265877,
"volume_molar": 13.56386168679086,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -559.74385407,
"energy_per_atom": -5.5974385407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -541.69385407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.489000Z",
"spacegroup": 1
},
{
"id": "mp-15382",
"created_at": "2022-09-04T14:40:12.106750Z",
"structure_string": "Tm4 P20 O56\n1.0\n6.454650 6.501768 0.000000\n-6.454650 6.501768 0.000000\n0.000000 0.330420 12.509791\nTm P O\n4 20 56\ndirect\n0.019771 0.980229 0.250000 Tm\n0.980229 0.019771 0.750000 Tm\n0.466326 0.533674 0.250000 Tm\n0.533674 0.466326 0.750000 Tm\n0.175312 0.114761 0.499177 P\n0.885239 0.824688 0.000823 P\n0.824688 0.885239 0.500823 P\n0.114761 0.175312 0.999177 P\n0.449988 0.183385 0.390103 P\n0.816615 0.550012 0.109897 P\n0.550012 0.816615 0.609897 P\n0.183385 0.449988 0.890103 P\n0.625256 0.328595 0.034467 P\n0.671405 0.374744 0.465533 P\n0.374744 0.671405 0.965533 P\n0.328595 0.625256 0.534467 P\n0.318120 0.978279 0.893080 P\n0.021721 0.681880 0.606920 P\n0.681880 0.021721 0.106920 P\n0.978279 0.318120 0.393080 P\n0.422038 0.928156 0.241629 P\n0.071844 0.577962 0.258371 P\n0.577962 0.071844 0.758371 P\n0.928156 0.422038 0.741629 P\n0.533715 0.351056 0.132897 O\n0.648944 0.466285 0.367103 O\n0.466285 0.648944 0.867103 O\n0.351056 0.533715 0.632897 O\n0.577194 0.372351 0.926167 O\n0.627649 0.422806 0.573833 O\n0.422806 0.627649 0.073833 O\n0.372351 0.577194 0.426167 O\n0.140601 0.015157 0.410290 O\n0.984843 0.859399 0.089710 O\n0.859399 0.984843 0.589710 O\n0.015157 0.140601 0.910290 O\n0.145122 0.076349 0.612649 O\n0.923652 0.854878 0.887351 O\n0.854878 0.923652 0.387351 O\n0.076349 0.145122 0.112649 O\n0.348643 0.153352 0.492203 O\n0.846648 0.651357 0.007797 O\n0.651357 0.846648 0.507797 O\n0.601928 0.211793 0.443742 O\n0.153352 0.348643 0.992203 O\n0.699614 0.605376 0.181244 O\n0.605376 0.699614 0.681244 O\n0.300386 0.394624 0.818756 O\n0.958856 0.267251 0.716159 O\n0.732749 0.041144 0.783841 O\n0.041144 0.732749 0.283841 O\n0.267251 0.958856 0.216159 O\n0.221531 0.525718 0.230915 O\n0.474282 0.778469 0.269085 O\n0.778469 0.474282 0.769085 O\n0.525718 0.221531 0.730915 O\n0.030198 0.478525 0.838185 O\n0.521475 0.969802 0.661815 O\n0.969802 0.521475 0.161815 O\n0.478525 0.030198 0.338185 O\n0.004830 0.482938 0.360351 O\n0.517062 0.995170 0.139649 O\n0.995170 0.517062 0.639649 O\n0.482938 0.004830 0.860351 O\n0.106351 0.278593 0.471885 O\n0.721407 0.893649 0.028115 O\n0.893649 0.721407 0.528115 O\n0.278593 0.106351 0.971885 O\n0.962710 0.217845 0.303344 O\n0.782155 0.037290 0.196656 O\n0.037290 0.782155 0.696656 O\n0.217845 0.962710 0.803344 O\n0.157651 0.673729 0.527434 O\n0.326272 0.842349 0.972566 O\n0.842349 0.326271 0.472566 O\n0.673729 0.157651 0.027434 O\n0.211793 0.601928 0.943742 O\n0.398072 0.788207 0.556258 O\n0.788207 0.398072 0.056258 O\n0.394624 0.300386 0.318756 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Tm",
"P",
"O"
],
"chemical_system": "O-P-Tm",
"density": 3.4653143356624994,
"density_atomic": 0.07619136790433322,
"volume": 1049.9877112122326,
"volume_molar": 7.903967241487869,
"formula_full": "Tm4 P20 O56",
"formula_reduced": "TmP5O14",
"formula_anonymous": "AB5C14",
"energy": -629.89138205,
"energy_per_atom": -7.8736422756249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -591.41938205,
"band_gap": 5.3385,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.209000Z",
"spacegroup": 15
},
{
"id": "mp-1517501",
"created_at": "2022-09-04T14:40:18.670905Z",
"structure_string": "Na1 Y1 Sn1 W1 O6\n1.0\n0.000000 -4.173270 -4.173270\n4.173270 -0.000000 -4.173270\n4.173270 -4.173270 -0.000000\nNa Y Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Y\n0.250000 0.250000 0.250000 Sn\n0.000000 0.000000 0.000000 W\n0.766872 0.233128 0.233128 O\n0.233128 0.766872 0.766872 O\n0.766872 0.233128 0.766872 O\n0.233128 0.766872 0.233128 O\n0.766872 0.766872 0.233128 O\n0.233128 0.233128 0.766872 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Y",
"Sn",
"W",
"O"
],
"chemical_system": "Na-O-Sn-W-Y",
"density": 5.830906396150735,
"density_atomic": 0.0687924147343305,
"volume": 145.3648638242895,
"volume_molar": 8.754076715081032,
"formula_full": "Na1 Y1 Sn1 W1 O6",
"formula_reduced": "NaYSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.75868391,
"energy_per_atom": -7.875868391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.19868391,
"band_gap": 2.5447,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.037000Z",
"spacegroup": 216
},
{
"id": "mp-1096804",
"created_at": "2022-09-04T14:40:16.673276Z",
"structure_string": "Ag2 H2\n1.0\n1.611463 -2.791135 0.000000\n1.611463 2.791135 0.000000\n0.000000 0.000000 5.181863\nAg H\n2 2\ndirect\n0.666667 0.333333 0.497599 Ag\n0.333333 0.666667 0.997599 Ag\n0.666667 0.333333 0.877401 H\n0.333333 0.666667 0.377401 H\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ag",
"H"
],
"chemical_system": "Ag-H",
"density": 7.757016317640359,
"density_atomic": 0.08581098514071203,
"volume": 46.61407852899997,
"volume_molar": 7.017913557483288,
"formula_full": "Ag2 H2",
"formula_reduced": "AgH",
"formula_anonymous": "AB",
"energy": -11.96697051,
"energy_per_atom": -2.9917426275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.60897051,
"band_gap": 0.8512,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.054000Z",
"spacegroup": 186
},
{
"id": "mp-1233682",
"created_at": "2022-09-04T14:40:17.797694Z",
"structure_string": "Mg1 P4 H24 N8 O8\n1.0\n7.292016 -0.004753 -3.464352\n-0.105770 8.541260 -0.196290\n-0.004701 -0.172035 7.209892\nMg P H N O\n1 4 24 8 8\ndirect\n0.615969 0.187152 0.067114 Mg\n0.873032 0.485945 0.836996 P\n0.141795 0.958920 0.657779 P\n0.126137 0.534769 0.128642 P\n0.880169 0.003167 0.390877 P\n0.958712 0.222674 0.830486 H\n0.081044 0.696623 0.674047 H\n0.059945 0.795037 0.178633 H\n0.955135 0.267552 0.371880 H\n0.755476 0.242619 0.844583 H\n0.198828 0.726067 0.534629 H\n0.188910 0.778663 0.049765 H\n0.832573 0.247529 0.511208 H\n0.288526 0.443543 0.823419 H\n0.699208 0.892324 0.645592 H\n0.695727 0.581341 0.144496 H\n0.272379 0.086373 0.370614 H\n0.236748 0.448987 0.561399 H\n0.752662 0.914507 0.904710 H\n0.745450 0.569148 0.400954 H\n0.230070 0.066762 0.107508 H\n0.460789 0.456183 0.751442 H\n0.532885 0.912595 0.727838 H\n0.520887 0.561473 0.212687 H\n0.444361 0.077815 0.297617 H\n0.335211 0.289837 0.703362 H\n0.659796 0.743679 0.778065 H\n0.653188 0.731659 0.281244 H\n0.312892 0.237403 0.240394 H\n0.844320 0.290245 0.790337 N\n0.179185 0.766957 0.659177 N\n0.159633 0.729858 0.159557 N\n0.856792 0.201638 0.389863 N\n0.327820 0.411393 0.707116 N\n0.660560 0.865393 0.762331 N\n0.652910 0.610074 0.258377 N\n0.312650 0.117372 0.255436 N\n0.906120 0.554878 0.664047 O\n0.117068 0.010822 0.848722 O\n0.092217 0.476337 0.306042 O\n0.894056 0.954882 0.191705 O\n0.703734 0.546222 0.862517 O\n0.285809 0.040757 0.608338 O\n0.287215 0.464283 0.096091 O\n0.711409 0.939170 0.412364 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"Mg",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-Mg-N-O-P",
"density": 1.526681043023938,
"density_atomic": 0.10031169628075264,
"volume": 448.6017251074479,
"volume_molar": 6.003428297279728,
"formula_full": "Mg1 P4 H24 N8 O8",
"formula_reduced": "MgP4H24(NO)8",
"formula_anonymous": "AB4C8D8E24",
"energy": -253.80987914,
"energy_per_atom": -5.6402195364444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.42587914,
"band_gap": 1.9381,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.365000Z",
"spacegroup": 1
}
]
}