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_uncorrected&page=10215",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10213",
"results": [
{
"id": "mp-25922",
"created_at": "2022-09-04T14:47:01.385508Z",
"structure_string": "Mo8 P4 O32\n1.0\n5.372622 0.000000 0.000000\n0.000000 6.665917 0.000000\n0.000000 0.055527 17.623862\nMo P O\n8 4 32\ndirect\n0.226919 0.662831 0.956587 Mo\n0.229974 0.836684 0.456789 Mo\n0.227165 0.003711 0.127383 Mo\n0.230164 0.495624 0.628444 Mo\n0.730164 0.504376 0.371556 Mo\n0.726919 0.337169 0.043413 Mo\n0.729974 0.163316 0.543211 Mo\n0.727165 0.996289 0.872617 Mo\n0.232601 0.195735 0.312410 P\n0.216226 0.303708 0.813589 P\n0.716226 0.696292 0.186411 P\n0.732601 0.804265 0.687590 P\n0.455828 0.486708 0.003902 O\n0.501811 0.817050 0.911994 O\n0.226774 0.840880 0.039898 O\n0.462222 0.797912 0.174891 O\n0.734127 0.995486 0.637906 O\n0.485858 0.995397 0.499615 O\n0.721623 0.865737 0.771702 O\n0.993100 0.847122 0.904027 O\n0.234127 0.004514 0.362094 O\n0.985858 0.004603 0.500385 O\n0.221623 0.134263 0.228298 O\n0.493100 0.152878 0.095973 O\n0.433319 0.165169 0.834364 O\n0.001811 0.182950 0.088006 O\n0.726774 0.159120 0.960102 O\n0.962222 0.202088 0.825109 O\n0.000186 0.320369 0.329974 O\n0.500186 0.679631 0.670026 O\n0.470756 0.328339 0.591037 O\n0.727531 0.340228 0.459176 O\n0.978320 0.336141 0.593419 O\n0.239323 0.360722 0.729067 O\n0.473445 0.314511 0.325205 O\n0.728095 0.503374 0.138039 O\n0.228095 0.496626 0.861961 O\n0.955828 0.513292 0.996098 O\n0.739323 0.639278 0.270933 O\n0.478320 0.663859 0.406581 O\n0.227531 0.659772 0.540824 O\n0.970756 0.671661 0.408963 O\n0.973445 0.685489 0.674795 O\n0.933319 0.834831 0.165636 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.6921727560366717,
"density_atomic": 0.0697116568931198,
"volume": 631.1713415083466,
"volume_molar": 8.638642414184758,
"formula_full": "Mo8 P4 O32",
"formula_reduced": "Mo2PO8",
"formula_anonymous": "AB2C8",
"energy": -362.86293309,
"energy_per_atom": -8.246884842954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.26293309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.959000Z",
"spacegroup": 4
},
{
"id": "mp-1211618",
"created_at": "2022-09-04T14:41:01.311010Z",
"structure_string": "K4 Sm4 S8 O32\n1.0\n7.246822 0.000000 0.000000\n0.000000 8.736339 0.000000\n0.000000 0.408964 10.649388\nK Sm S O\n4 4 8 32\ndirect\n0.349540 0.437365 0.842319 K\n0.650460 0.562635 0.157681 K\n0.849540 0.562635 0.657681 K\n0.150460 0.437365 0.342319 K\n0.168869 0.944259 0.848982 Sm\n0.831131 0.055741 0.151018 Sm\n0.668869 0.055741 0.651018 Sm\n0.331131 0.944259 0.348982 Sm\n0.166465 0.181159 0.609636 S\n0.833535 0.818841 0.390364 S\n0.666465 0.818841 0.890364 S\n0.333535 0.181159 0.109636 S\n0.343426 0.728939 0.589042 S\n0.656574 0.271061 0.410958 S\n0.843426 0.271061 0.910958 S\n0.156574 0.728939 0.089042 S\n0.817720 0.874413 0.519321 O\n0.182280 0.125587 0.480679 O\n0.317720 0.125587 0.980679 O\n0.682280 0.874413 0.019321 O\n0.511457 0.906360 0.823542 O\n0.488543 0.093640 0.176458 O\n0.011457 0.093640 0.676458 O\n0.988543 0.906360 0.323542 O\n0.139648 0.346135 0.608083 O\n0.860352 0.653865 0.391917 O\n0.639648 0.653865 0.891917 O\n0.360352 0.346135 0.108083 O\n0.246910 0.702687 0.965315 O\n0.753090 0.297313 0.034685 O\n0.746910 0.297313 0.534685 O\n0.253090 0.702687 0.465315 O\n0.445388 0.878811 0.561302 O\n0.554612 0.121189 0.438698 O\n0.945388 0.121189 0.938698 O\n0.054612 0.878811 0.061302 O\n0.468753 0.607016 0.629184 O\n0.531247 0.392984 0.370816 O\n0.968753 0.392984 0.870816 O\n0.031247 0.607016 0.129184 O\n0.832886 0.863784 0.809462 O\n0.167114 0.136216 0.190538 O\n0.332886 0.136216 0.690538 O\n0.667114 0.863784 0.309462 O\n0.199705 0.755851 0.686763 O\n0.800295 0.244149 0.313237 O\n0.699705 0.244149 0.813237 O\n0.300295 0.755851 0.186763 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Sm",
"S",
"O"
],
"chemical_system": "K-O-S-Sm",
"density": 3.7592131710523717,
"density_atomic": 0.07119336408648716,
"volume": 674.2201413840849,
"volume_molar": 8.458851238837624,
"formula_full": "K4 Sm4 S8 O32",
"formula_reduced": "KSm(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -337.2508166,
"energy_per_atom": -7.026058679166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.2668166,
"band_gap": 5.6574,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.778000Z",
"spacegroup": 14
},
{
"id": "mp-650024",
"created_at": "2022-09-04T14:48:00.679400Z",
"structure_string": "Rb2 Li2 Bi4 Mo8 O32\n1.0\n6.578107 2.688578 0.000000\n-6.578107 2.688578 0.000000\n0.000000 0.909951 19.846858\nRb Li Bi Mo O\n2 2 4 8 32\ndirect\n0.969073 0.030927 0.250000 Rb\n0.030927 0.969073 0.750000 Rb\n0.685560 0.314440 0.250000 Li\n0.314440 0.685560 0.750000 Li\n0.847869 0.144554 0.035930 Bi\n0.855446 0.152131 0.464070 Bi\n0.152131 0.855446 0.964070 Bi\n0.144554 0.847869 0.535930 Bi\n0.751019 0.265962 0.850576 Mo\n0.543988 0.419142 0.092621 Mo\n0.248981 0.734038 0.149424 Mo\n0.419142 0.543988 0.592621 Mo\n0.580858 0.456012 0.407379 Mo\n0.456012 0.580858 0.907379 Mo\n0.734038 0.248981 0.649424 Mo\n0.265962 0.751019 0.350576 Mo\n0.174231 0.514017 0.544480 O\n0.064113 0.477806 0.213644 O\n0.522194 0.935887 0.286356 O\n0.595530 0.898294 0.134516 O\n0.233370 0.270718 0.960758 O\n0.067821 0.584656 0.069227 O\n0.101706 0.404470 0.365484 O\n0.825769 0.485983 0.455520 O\n0.013926 0.728901 0.326487 O\n0.773350 0.689495 0.896313 O\n0.404470 0.101706 0.865484 O\n0.766630 0.729282 0.039242 O\n0.270718 0.233370 0.460758 O\n0.485983 0.825769 0.955520 O\n0.584656 0.067821 0.569227 O\n0.729282 0.766630 0.539242 O\n0.415344 0.932179 0.430773 O\n0.486398 0.302502 0.329183 O\n0.513602 0.697498 0.670817 O\n0.697498 0.513602 0.170817 O\n0.302502 0.486398 0.829183 O\n0.728901 0.013926 0.826487 O\n0.689495 0.773350 0.396313 O\n0.310505 0.226650 0.603687 O\n0.514017 0.174231 0.044480 O\n0.932179 0.415344 0.930773 O\n0.898294 0.595530 0.634516 O\n0.986074 0.271099 0.673513 O\n0.477806 0.064113 0.713644 O\n0.271099 0.986074 0.173513 O\n0.935887 0.522194 0.786356 O\n0.226650 0.310505 0.103687 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Rb",
"Li",
"Bi",
"Mo",
"O"
],
"chemical_system": "Bi-Li-Mo-O-Rb",
"density": 5.440977333214603,
"density_atomic": 0.0683747742160702,
"volume": 702.0132870686468,
"volume_molar": 8.807547562745164,
"formula_full": "Rb2 Li2 Bi4 Mo8 O32",
"formula_reduced": "RbLiBi2(MoO4)4",
"formula_anonymous": "ABC2D4E16",
"energy": -362.8702039900001,
"energy_per_atom": -7.559795916458335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.27020399,
"band_gap": 2.5914,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002344,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.347000Z",
"spacegroup": 15
},
{
"id": "mp-1181345",
"created_at": "2022-09-04T14:47:16.775577Z",
"structure_string": "Nd2 Te1 Mo6 O42\n1.0\n8.094440 -0.373679 -3.233861\n-3.701401 10.159310 -1.854707\n-0.236206 0.204782 11.112655\nNd Te Mo O\n2 1 6 42\ndirect\n0.052137 0.263243 0.754316 Nd\n0.947863 0.736757 0.245684 Nd\n0.500000 0.500000 0.500000 Te\n0.586513 0.221181 0.459035 Mo\n0.413487 0.778819 0.540965 Mo\n0.639502 0.417735 0.270409 Mo\n0.360498 0.582265 0.729591 Mo\n0.521100 0.680045 0.295226 Mo\n0.478900 0.319955 0.704774 Mo\n0.650839 0.426260 0.624767 O\n0.349161 0.573740 0.375233 O\n0.444058 0.338741 0.353619 O\n0.555942 0.661259 0.646381 O\n0.751285 0.342118 0.406780 O\n0.248715 0.657882 0.593220 O\n0.427424 0.186290 0.538618 O\n0.572576 0.813710 0.461382 O\n0.777319 0.195422 0.585744 O\n0.222681 0.804578 0.414256 O\n0.480453 0.081743 0.321586 O\n0.519547 0.918257 0.678414 O\n0.681563 0.587862 0.450095 O\n0.318437 0.412138 0.549905 O\n0.472865 0.506051 0.188462 O\n0.527135 0.493949 0.811538 O\n0.544879 0.285801 0.125944 O\n0.455121 0.714199 0.874056 O\n0.833201 0.534689 0.265937 O\n0.166799 0.465311 0.734063 O\n0.729930 0.768696 0.288100 O\n0.270070 0.231304 0.711900 O\n0.353562 0.712852 0.175865 O\n0.646438 0.287148 0.824135 O\n0.955148 0.938580 0.610732 O\n0.044852 0.061420 0.389268 O\n0.206854 0.095199 0.903773 O\n0.793146 0.904801 0.096227 O\n0.085609 0.462920 0.950244 O\n0.914391 0.537080 0.049756 O\n0.981260 0.142391 0.414762 O\n0.018740 0.857609 0.585238 O\n0.995216 0.524773 0.894593 O\n0.004784 0.475227 0.105407 O\n0.946342 0.198010 0.930269 O\n0.053658 0.801990 0.069731 O\n0.111229 0.167091 0.125854 O\n0.888771 0.832909 0.874146 O\n0.702497 0.967955 0.109509 O\n0.297503 0.032045 0.890491 O\n0.964704 0.175305 0.048046 O\n0.035296 0.824695 0.951954 O\n",
"nsites": 51,
"nelements": 4,
"elements": [
"Nd",
"Te",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O-Te",
"density": 3.0830642991886537,
"density_atomic": 0.05691529059234245,
"volume": 896.0685163726755,
"volume_molar": 10.580883796471795,
"formula_full": "Nd2 Te1 Mo6 O42",
"formula_reduced": "Nd2Te(MoO7)6",
"formula_anonymous": "AB2C6D42",
"energy": -334.49053655,
"energy_per_atom": -6.558637971568627,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.27853655,
"band_gap": 0.1159999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0019538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.244000Z",
"spacegroup": 2
},
{
"id": "mp-1224671",
"created_at": "2022-09-04T14:45:40.783578Z",
"structure_string": "Hf16 U4 Si16\n1.0\n7.168447 0.000000 0.000000\n0.000000 7.168447 0.000000\n0.000000 0.000000 13.078872\nHf U Si\n16 4 16\ndirect\n0.647706 0.002176 0.373228 Hf\n0.352294 0.997824 0.873228 Hf\n0.002176 0.352294 0.123228 Hf\n0.997824 0.647706 0.623228 Hf\n0.504016 0.851736 0.125991 Hf\n0.495984 0.148264 0.625991 Hf\n0.851736 0.495984 0.875991 Hf\n0.148264 0.504016 0.375991 Hf\n0.676057 0.825243 0.751564 Hf\n0.323943 0.174757 0.251564 Hf\n0.825243 0.323943 0.501564 Hf\n0.174757 0.676057 0.001564 Hf\n0.650984 0.500059 0.285498 Hf\n0.349016 0.499941 0.785498 Hf\n0.500059 0.349016 0.035498 Hf\n0.499941 0.650984 0.535498 Hf\n0.996334 0.848528 0.215284 U\n0.003666 0.151472 0.715284 U\n0.848528 0.003666 0.965284 U\n0.151472 0.996334 0.465284 U\n0.850121 0.700007 0.429521 Si\n0.149879 0.299993 0.929521 Si\n0.700007 0.149879 0.179521 Si\n0.299993 0.850121 0.679521 Si\n0.791345 0.636304 0.069562 Si\n0.208655 0.363696 0.569562 Si\n0.636304 0.208655 0.819562 Si\n0.363696 0.791345 0.319562 Si\n0.790968 0.948077 0.563616 Si\n0.209032 0.051923 0.063616 Si\n0.948077 0.209032 0.313616 Si\n0.051923 0.790968 0.813616 Si\n0.546323 0.696912 0.935737 Si\n0.453677 0.303088 0.435737 Si\n0.696912 0.453677 0.685737 Si\n0.303088 0.546323 0.185737 Si\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Hf",
"U",
"Si"
],
"chemical_system": "Hf-Si-U",
"density": 10.518778671020105,
"density_atomic": 0.05356511653114886,
"volume": 672.0791875635238,
"volume_molar": 11.242654081594393,
"formula_full": "Hf16 U4 Si16",
"formula_reduced": "Hf4USi4",
"formula_anonymous": "AB4C4",
"energy": -314.14369627,
"energy_per_atom": -8.726213785277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.27969627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2897074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.783000Z",
"spacegroup": 76
},
{
"id": "mp-1194752",
"created_at": "2022-09-04T14:43:23.267557Z",
"structure_string": "Ca1 Al6 H12 S4 O28\n1.0\n11.493034 -3.528736 0.000000\n11.493034 3.528736 0.000000\n10.409597 0.000000 6.015156\nCa Al H S O\n1 6 12 4 28\ndirect\n0.500000 0.500000 0.500000 Ca\n0.249257 0.753634 0.249257 Al\n0.249257 0.249257 0.753634 Al\n0.753634 0.249257 0.249257 Al\n0.750743 0.246366 0.750743 Al\n0.750743 0.750743 0.246366 Al\n0.246366 0.750743 0.750743 Al\n0.865967 0.424270 0.865967 H\n0.865967 0.865967 0.424270 H\n0.424270 0.865967 0.865967 H\n0.134033 0.575730 0.134033 H\n0.134033 0.134033 0.575730 H\n0.575730 0.134033 0.134033 H\n0.358037 0.952754 0.358037 H\n0.358037 0.358037 0.952754 H\n0.952754 0.358037 0.358037 H\n0.641963 0.047246 0.641963 H\n0.641963 0.641963 0.047246 H\n0.047246 0.641963 0.641963 H\n0.155145 0.155145 0.155145 S\n0.844855 0.844855 0.844855 S\n0.650320 0.650320 0.650320 S\n0.349680 0.349680 0.349680 S\n0.198356 0.198356 0.198356 O\n0.801644 0.801644 0.801644 O\n0.693421 0.693421 0.693421 O\n0.306579 0.306579 0.306579 O\n0.750645 0.405072 0.750645 O\n0.750645 0.750645 0.405072 O\n0.405072 0.750645 0.750645 O\n0.249355 0.594928 0.249355 O\n0.249355 0.249355 0.594928 O\n0.594928 0.249355 0.249355 O\n0.255323 0.909985 0.255323 O\n0.255323 0.255323 0.909985 O\n0.909985 0.255323 0.255323 O\n0.744677 0.090015 0.744677 O\n0.744677 0.744677 0.090015 O\n0.090015 0.744677 0.744677 O\n0.943144 0.331971 0.943144 O\n0.943144 0.943144 0.331971 O\n0.331971 0.943144 0.943144 O\n0.056856 0.668029 0.056856 O\n0.056856 0.056856 0.668029 O\n0.668029 0.056856 0.056856 O\n0.443434 0.807001 0.443434 O\n0.443434 0.443434 0.807001 O\n0.807001 0.443434 0.443434 O\n0.556566 0.192999 0.556566 O\n0.556566 0.556566 0.192999 O\n0.192999 0.556566 0.556566 O\n",
"nsites": 51,
"nelements": 5,
"elements": [
"Ca",
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-Ca-H-O-S",
"density": 2.6897596097018,
"density_atomic": 0.10452963304574146,
"volume": 487.8999238204801,
"volume_molar": 5.761180427529821,
"formula_full": "Ca1 Al6 H12 S4 O28",
"formula_reduced": "CaAl6H12(SO7)4",
"formula_anonymous": "AB4C6D12E28",
"energy": -334.51864564,
"energy_per_atom": -6.559189130196078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.28264564,
"band_gap": 5.5902,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.219000Z",
"spacegroup": 166
},
{
"id": "mp-1219976",
"created_at": "2022-09-04T14:47:30.581611Z",
"structure_string": "Rb4 U4 As4 O36\n1.0\n16.640436 0.000000 0.000000\n0.000000 7.221467 0.000000\n0.000000 7.078994 7.328922\nRb U As O\n4 4 4 36\ndirect\n0.710243 0.392389 0.010899 Rb\n0.710243 0.607611 0.489101 Rb\n0.289757 0.607611 0.989101 Rb\n0.289757 0.392389 0.510899 Rb\n0.938610 0.500000 0.750000 U\n0.061390 0.500000 0.250000 U\n0.449426 0.500000 0.750000 U\n0.550574 0.500000 0.250000 U\n0.002889 0.000000 0.750000 As\n0.997111 0.000000 0.250000 As\n0.502922 0.000000 0.750000 As\n0.497078 0.000000 0.250000 As\n0.440090 0.210977 0.726321 O\n0.440090 0.789023 0.773679 O\n0.438019 0.829559 0.440552 O\n0.438019 0.170441 0.059448 O\n0.559910 0.789023 0.273679 O\n0.559910 0.210977 0.226321 O\n0.561981 0.170441 0.559448 O\n0.561981 0.829559 0.940552 O\n0.824740 0.500000 0.750000 O\n0.175260 0.500000 0.250000 O\n0.191149 0.814379 0.615114 O\n0.191149 0.185621 0.884886 O\n0.185939 0.236923 0.977155 O\n0.185939 0.763077 0.522845 O\n0.808851 0.185621 0.384886 O\n0.808851 0.814379 0.115114 O\n0.814061 0.763077 0.022845 O\n0.814061 0.236923 0.477155 O\n0.047568 0.500000 0.750000 O\n0.952432 0.500000 0.250000 O\n0.560338 0.500000 0.750000 O\n0.439662 0.500000 0.250000 O\n0.940836 0.203862 0.736628 O\n0.940836 0.796138 0.763372 O\n0.936080 0.823155 0.439625 O\n0.936080 0.176845 0.060375 O\n0.059164 0.796138 0.263372 O\n0.059164 0.203862 0.236628 O\n0.063920 0.176845 0.560375 O\n0.063920 0.823155 0.939625 O\n0.339750 0.500000 0.750000 O\n0.660250 0.500000 0.250000 O\n0.704283 0.133997 0.864489 O\n0.704283 0.866003 0.635511 O\n0.295717 0.866003 0.135511 O\n0.295717 0.133997 0.364489 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"U",
"As",
"O"
],
"chemical_system": "As-O-Rb-U",
"density": 4.090805909717052,
"density_atomic": 0.054501820066198824,
"volume": 880.7045332008802,
"volume_molar": 11.049430556053737,
"formula_full": "Rb4 U4 As4 O36",
"formula_reduced": "RbUAsO9",
"formula_anonymous": "ABCD9",
"energy": -321.09231647,
"energy_per_atom": -6.689423259791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.29631647,
"band_gap": 0.324,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0003594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.259000Z",
"spacegroup": 13
},
{
"id": "mp-1197277",
"created_at": "2022-09-04T14:39:57.948679Z",
"structure_string": "Cs4 U4 Se8 O32\n1.0\n10.402928 0.000000 0.000000\n0.000000 8.886935 0.000000\n0.000000 8.656095 10.646043\nCs U Se O\n4 4 8 32\ndirect\n0.448518 0.428879 0.714151 Cs\n0.051482 0.428879 0.214151 Cs\n0.551482 0.571121 0.285849 Cs\n0.948518 0.571121 0.785849 Cs\n0.207866 0.074932 0.122053 U\n0.292134 0.074932 0.622053 U\n0.792134 0.925068 0.877947 U\n0.707866 0.925068 0.377947 U\n0.548780 0.253497 0.056992 Se\n0.951220 0.253497 0.556992 Se\n0.451220 0.746503 0.943008 Se\n0.048780 0.746503 0.443008 Se\n0.872736 0.978597 0.117652 Se\n0.627264 0.978597 0.617652 Se\n0.127264 0.021403 0.882348 Se\n0.372736 0.021403 0.382348 Se\n0.292603 0.844335 0.208507 O\n0.207397 0.844335 0.708507 O\n0.707397 0.155665 0.791493 O\n0.792603 0.155665 0.291493 O\n0.113822 0.296953 0.046745 O\n0.386178 0.296953 0.546745 O\n0.886178 0.703047 0.953255 O\n0.613822 0.703047 0.453255 O\n0.324091 0.159305 0.227116 O\n0.175909 0.159305 0.727116 O\n0.675909 0.840695 0.772884 O\n0.824091 0.840695 0.272884 O\n0.407287 0.239154 0.000058 O\n0.092713 0.239154 0.500058 O\n0.592713 0.760846 0.999942 O\n0.907287 0.760846 0.499942 O\n0.031158 0.897499 0.141446 O\n0.468842 0.897499 0.641446 O\n0.968842 0.102501 0.858554 O\n0.531158 0.102501 0.358554 O\n0.091290 0.974372 0.313922 O\n0.408710 0.974372 0.813922 O\n0.908710 0.025628 0.686078 O\n0.591290 0.025628 0.186078 O\n0.200294 0.145313 0.925651 O\n0.299706 0.145313 0.425651 O\n0.799706 0.854687 0.074349 O\n0.700294 0.854687 0.574349 O\n0.659575 0.342677 0.944707 O\n0.840425 0.342677 0.444707 O\n0.340425 0.657323 0.055293 O\n0.159575 0.657323 0.555293 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cs",
"U",
"Se",
"O"
],
"chemical_system": "Cs-O-Se-U",
"density": 4.432810756570421,
"density_atomic": 0.04876917680301079,
"volume": 984.2282184479418,
"volume_molar": 12.348251815536528,
"formula_full": "Cs4 U4 Se8 O32",
"formula_reduced": "CsU(SeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -337.28571309,
"energy_per_atom": -7.026785689375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.30171309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9965072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.637000Z",
"spacegroup": 14
},
{
"id": "mp-1217104",
"created_at": "2022-09-04T14:46:15.628108Z",
"structure_string": "Ti8 Mn4 Zn4 O24\n1.0\n-0.000756 -2.977765 4.754263\n10.314805 0.000649 -0.001235\n-0.000194 5.955798 4.754430\nTi Mn Zn O\n8 4 4 24\ndirect\n0.707450 0.999984 0.853707 Ti\n0.207442 0.249980 0.353718 Ti\n0.707457 0.499979 0.853710 Ti\n0.207432 0.749976 0.353724 Ti\n0.292745 0.499995 0.146341 Ti\n0.792757 0.750001 0.646338 Ti\n0.292742 0.999995 0.146335 Ti\n0.792759 0.250004 0.646337 Ti\n0.781546 0.749961 0.140734 Mn\n0.281565 0.000009 0.640735 Mn\n0.781640 0.249955 0.140774 Mn\n0.281675 0.500007 0.640785 Mn\n0.223559 0.249984 0.861751 Zn\n0.723553 0.499977 0.361753 Zn\n0.223562 0.749983 0.861749 Zn\n0.723553 0.999979 0.361751 Zn\n0.349784 0.069181 0.914680 O\n0.849834 0.319171 0.414655 O\n0.349787 0.569172 0.914677 O\n0.849839 0.819172 0.414660 O\n0.158626 0.335252 0.105669 O\n0.658619 0.585244 0.605678 O\n0.158635 0.835252 0.105666 O\n0.658632 0.085250 0.605675 O\n0.520396 0.345537 0.744107 O\n0.020391 0.595530 0.244117 O\n0.520397 0.845532 0.744110 O\n0.020390 0.095540 0.244115 O\n0.647594 0.436384 0.085315 O\n0.147561 0.686415 0.585343 O\n0.647562 0.936416 0.085336 O\n0.147551 0.186433 0.585344 O\n0.845653 0.162589 0.887459 O\n0.345655 0.412571 0.387441 O\n0.845664 0.662579 0.887443 O\n0.345664 0.912568 0.387425 O\n0.472601 0.151121 0.260219 O\n0.972583 0.401111 0.760197 O\n0.472588 0.651107 0.260227 O\n0.972568 0.901104 0.760204 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ti",
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Ti-Zn",
"density": 4.731484964454913,
"density_atomic": 0.09130319709461185,
"volume": 438.10075958841264,
"volume_molar": 6.595761103260853,
"formula_full": "Ti8 Mn4 Zn4 O24",
"formula_reduced": "Ti2MnZnO6",
"formula_anonymous": "ABC2D6",
"energy": -338.46231342000004,
"energy_per_atom": -8.4615578355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.30231342,
"band_gap": 2.2983,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.592000Z",
"spacegroup": 146
},
{
"id": "mp-1203765",
"created_at": "2022-09-04T14:42:24.668345Z",
"structure_string": "Tb12 Ga42 Co14\n1.0\n16.692292 0.000000 0.000000\n0.000000 16.692292 0.000000\n0.000000 0.000000 4.144312\nTb Ga Co\n12 42 14\ndirect\n0.107294 0.607294 0.500000 Tb\n0.892706 0.392706 0.500000 Tb\n0.392706 0.107294 0.500000 Tb\n0.607294 0.892706 0.500000 Tb\n0.657776 0.586841 0.000000 Tb\n0.342224 0.413159 0.000000 Tb\n0.842224 0.086841 0.000000 Tb\n0.157776 0.913159 0.000000 Tb\n0.586841 0.342224 0.000000 Tb\n0.413159 0.657776 0.000000 Tb\n0.086841 0.157776 0.000000 Tb\n0.913159 0.842224 0.000000 Tb\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.320455 0.820455 0.000000 Ga\n0.679545 0.179545 0.000000 Ga\n0.179545 0.320455 0.000000 Ga\n0.820455 0.679545 0.000000 Ga\n0.425495 0.925495 0.500000 Ga\n0.574505 0.074505 0.500000 Ga\n0.074505 0.425495 0.500000 Ga\n0.925495 0.574505 0.500000 Ga\n0.575378 0.758396 0.000000 Ga\n0.424622 0.241604 0.000000 Ga\n0.924622 0.258396 0.000000 Ga\n0.075378 0.741604 0.000000 Ga\n0.758396 0.424622 0.000000 Ga\n0.241604 0.575378 0.000000 Ga\n0.258396 0.075378 0.000000 Ga\n0.741604 0.924622 0.000000 Ga\n0.531670 0.608403 0.500000 Ga\n0.468330 0.391597 0.500000 Ga\n0.968330 0.108403 0.500000 Ga\n0.031670 0.891597 0.500000 Ga\n0.608403 0.468330 0.500000 Ga\n0.391597 0.531670 0.500000 Ga\n0.108403 0.031670 0.500000 Ga\n0.891597 0.968330 0.500000 Ga\n0.678420 0.710597 0.500000 Ga\n0.321580 0.289403 0.500000 Ga\n0.821580 0.210597 0.500000 Ga\n0.178420 0.789403 0.500000 Ga\n0.710597 0.321580 0.500000 Ga\n0.289403 0.678420 0.500000 Ga\n0.210597 0.178420 0.500000 Ga\n0.789403 0.821580 0.500000 Ga\n0.772620 0.542764 0.500000 Ga\n0.227380 0.457236 0.500000 Ga\n0.727380 0.042764 0.500000 Ga\n0.272620 0.957236 0.500000 Ga\n0.542764 0.227380 0.500000 Ga\n0.457236 0.772620 0.500000 Ga\n0.042764 0.272620 0.500000 Ga\n0.957236 0.727380 0.500000 Ga\n0.218851 0.718851 0.000000 Co\n0.781149 0.281149 0.000000 Co\n0.281149 0.218851 0.000000 Co\n0.718851 0.781149 0.000000 Co\n0.963975 0.647640 0.000000 Co\n0.036025 0.352360 0.000000 Co\n0.536025 0.147640 0.000000 Co\n0.463975 0.852360 0.000000 Co\n0.647640 0.036025 0.000000 Co\n0.352360 0.963975 0.000000 Co\n0.147640 0.463975 0.000000 Co\n0.852360 0.536025 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Tb",
"density": 8.13995834133265,
"density_atomic": 0.05888769058741147,
"volume": 1154.7404783867764,
"volume_molar": 10.22648485605133,
"formula_full": "Tb12 Ga42 Co14",
"formula_reduced": "Tb6(Ga3Co)7",
"formula_anonymous": "A6B7C21",
"energy": -315.3115261,
"energy_per_atom": -4.636934207352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.3115261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9163323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.340000Z",
"spacegroup": 127
},
{
"id": "mp-1182936",
"created_at": "2022-09-04T14:45:06.824170Z",
"structure_string": "Al16 Mo24\n1.0\n7.953335 0.000000 -4.338765\n0.000000 8.499890 0.000000\n0.407721 0.000000 9.299584\nAl Mo\n16 24\ndirect\n0.904140 0.561783 0.351148 Al\n0.595860 0.061783 0.648852 Al\n0.095860 0.438217 0.648852 Al\n0.404140 0.938217 0.351148 Al\n0.837194 0.129574 0.925488 Al\n0.662806 0.629574 0.074512 Al\n0.162806 0.870426 0.074512 Al\n0.337194 0.370426 0.925488 Al\n0.629190 0.101036 0.261718 Al\n0.870810 0.601036 0.738282 Al\n0.370810 0.898964 0.738282 Al\n0.129190 0.398964 0.261718 Al\n0.642997 0.490861 0.489379 Al\n0.857003 0.990861 0.510621 Al\n0.357003 0.509139 0.510621 Al\n0.142997 0.009139 0.489379 Al\n0.442455 0.256600 0.403630 Mo\n0.057545 0.756600 0.596370 Mo\n0.557545 0.743400 0.596370 Mo\n0.942455 0.243400 0.403630 Mo\n0.804088 0.336972 0.106836 Mo\n0.695912 0.836972 0.893164 Mo\n0.195912 0.663028 0.893164 Mo\n0.304088 0.163028 0.106836 Mo\n0.582083 0.404403 0.211560 Mo\n0.917917 0.904403 0.788440 Mo\n0.417917 0.595597 0.788440 Mo\n0.082083 0.095597 0.211560 Mo\n0.658328 0.753278 0.345867 Mo\n0.841672 0.253278 0.654133 Mo\n0.341672 0.246722 0.654133 Mo\n0.158328 0.746722 0.345867 Mo\n0.852979 0.903315 0.229549 Mo\n0.647021 0.403315 0.770451 Mo\n0.147021 0.096685 0.770451 Mo\n0.352979 0.596685 0.229549 Mo\n0.455560 0.863178 0.057709 Mo\n0.044440 0.363178 0.942291 Mo\n0.544440 0.136822 0.942291 Mo\n0.955560 0.636822 0.057709 Mo\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"Mo"
],
"chemical_system": "Al-Mo",
"density": 7.053400707038112,
"density_atomic": 0.06213966510151433,
"volume": 643.7112259078656,
"volume_molar": 9.691299028023312,
"formula_full": "Al16 Mo24",
"formula_reduced": "Al2Mo3",
"formula_anonymous": "A2B3",
"energy": -315.31346722,
"energy_per_atom": -7.8828366805000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.31346722,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.924000Z",
"spacegroup": 14
},
{
"id": "mp-1076570",
"created_at": "2022-09-04T14:48:15.312364Z",
"structure_string": "Sr7 Ca1 Ti7 Mn1 O24\n1.0\n5.545317 -5.544408 0.000000\n5.545317 5.544408 0.000000\n0.001817 0.000000 7.841619\nSr Ca Ti Mn O\n7 1 7 1 24\ndirect\n0.248820 0.248820 0.751237 Sr\n0.751165 0.248842 0.751165 Sr\n0.751237 0.248820 0.248820 Sr\n0.248842 0.751165 0.751165 Sr\n0.751137 0.751137 0.751137 Sr\n0.248820 0.751237 0.248820 Sr\n0.751165 0.751165 0.248842 Sr\n0.248868 0.248868 0.248868 Ca\n0.499192 0.000586 0.000586 Ti\n0.000586 0.000586 0.499192 Ti\n0.499421 0.000541 0.499421 Ti\n0.000586 0.499192 0.000586 Ti\n0.499421 0.499421 0.000541 Ti\n0.000541 0.499421 0.499421 Ti\n0.499462 0.499462 0.499462 Ti\n0.000500 0.000500 0.000500 Mn\n0.001812 0.247356 0.001812 O\n0.498397 0.249141 0.001630 O\n0.001630 0.249141 0.498397 O\n0.498352 0.249739 0.498352 O\n0.000202 0.752512 0.000202 O\n0.499763 0.750888 0.000252 O\n0.000252 0.750888 0.499763 O\n0.499748 0.750259 0.499748 O\n0.000202 0.000202 0.752512 O\n0.499763 0.000252 0.750888 O\n0.001812 0.001812 0.247356 O\n0.498397 0.001630 0.249141 O\n0.000252 0.499763 0.750888 O\n0.499748 0.499748 0.750259 O\n0.001630 0.498397 0.249141 O\n0.498352 0.498352 0.249739 O\n0.247356 0.001812 0.001812 O\n0.752512 0.000202 0.000202 O\n0.249141 0.001630 0.498397 O\n0.750888 0.000252 0.499763 O\n0.249141 0.498397 0.001630 O\n0.750888 0.499763 0.000252 O\n0.249739 0.498352 0.498352 O\n0.750259 0.499748 0.499748 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.915647546453928,
"density_atomic": 0.08295502507345884,
"volume": 482.1889929462255,
"volume_molar": 7.259524971112042,
"formula_full": "Sr7 Ca1 Ti7 Mn1 O24",
"formula_reduced": "Sr7CaTi7MnO24",
"formula_anonymous": "ABC7D7E24",
"energy": -333.48887996,
"energy_per_atom": -8.337221999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.33287996,
"band_gap": 1.0789,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0012262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:45.703000Z",
"spacegroup": 160
}
]
}