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=31",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=29",
"results": [
{
"id": "mp-541932",
"created_at": "2022-09-04T14:39:11.661028Z",
"structure_string": "H52 S8 N12 O32\n1.0\n5.898981 0.000000 0.000000\n0.000000 10.321466 0.000000\n0.000000 7.187639 15.772524\nH S N O\n52 8 12 32\ndirect\n0.289444 0.733359 0.253788 H\n0.289444 0.266641 0.246212 H\n0.710556 0.266641 0.746212 H\n0.710556 0.733359 0.753788 H\n0.424192 0.141911 0.012582 H\n0.424192 0.858089 0.487418 H\n0.575808 0.858089 0.987418 H\n0.575808 0.141911 0.512582 H\n0.363190 0.149774 0.916017 H\n0.363190 0.850226 0.583983 H\n0.636810 0.850226 0.083983 H\n0.636810 0.149774 0.416017 H\n0.632613 0.190269 0.936029 H\n0.632613 0.809731 0.563971 H\n0.367387 0.809731 0.063971 H\n0.367387 0.190269 0.436029 H\n0.416442 0.302618 0.928367 H\n0.416442 0.697382 0.571633 H\n0.583558 0.697382 0.071633 H\n0.583558 0.302618 0.428367 H\n0.077835 0.641703 0.434110 H\n0.077835 0.358297 0.065890 H\n0.922165 0.358297 0.565890 H\n0.922165 0.641703 0.934110 H\n0.961224 0.673828 0.513582 H\n0.961224 0.326172 0.986418 H\n0.038776 0.326172 0.486418 H\n0.038776 0.673828 0.013582 H\n0.813686 0.713069 0.424265 H\n0.813686 0.286931 0.075735 H\n0.186314 0.286931 0.575735 H\n0.186314 0.713069 0.924265 H\n0.047438 0.812883 0.424454 H\n0.047438 0.187117 0.075546 H\n0.952562 0.187117 0.575546 H\n0.952562 0.812883 0.924454 H\n0.555392 0.081068 0.709328 H\n0.555392 0.918932 0.790672 H\n0.444608 0.918932 0.290672 H\n0.444608 0.081068 0.209328 H\n0.354280 0.964200 0.713199 H\n0.354280 0.035800 0.786801 H\n0.645720 0.035800 0.286801 H\n0.645720 0.964200 0.213199 H\n0.857189 0.522730 0.291677 H\n0.857189 0.477270 0.208323 H\n0.142811 0.477270 0.708323 H\n0.142811 0.522730 0.791677 H\n0.058530 0.586587 0.214126 H\n0.058530 0.413413 0.285874 H\n0.941470 0.413413 0.785874 H\n0.941470 0.586587 0.714126 H\n0.469187 0.593684 0.367234 S\n0.469187 0.406316 0.132766 S\n0.530813 0.406316 0.632766 S\n0.530813 0.593684 0.867234 S\n0.958325 0.104404 0.857154 S\n0.958325 0.895596 0.642846 S\n0.041675 0.895596 0.142846 S\n0.041675 0.104404 0.357154 S\n0.460111 0.195797 0.949005 N\n0.460111 0.804203 0.550995 N\n0.539889 0.804203 0.050995 N\n0.539889 0.195797 0.449005 N\n0.975936 0.710680 0.448937 N\n0.975936 0.289320 0.051063 N\n0.024064 0.289320 0.551063 N\n0.024064 0.710680 0.948937 N\n0.455595 0.000000 0.750000 N\n0.544405 0.000000 0.250000 N\n0.959936 0.500000 0.250000 N\n0.040064 0.500000 0.750000 N\n0.432479 0.663407 0.268478 O\n0.432479 0.336593 0.231522 O\n0.567521 0.336593 0.731522 O\n0.567521 0.663407 0.768478 O\n0.257058 0.521373 0.406580 O\n0.257058 0.478627 0.093420 O\n0.742942 0.478627 0.593420 O\n0.742942 0.521373 0.906580 O\n0.659882 0.494193 0.380136 O\n0.659882 0.505807 0.119864 O\n0.340118 0.505807 0.619864 O\n0.340118 0.494193 0.880136 O\n0.525525 0.709788 0.392774 O\n0.525525 0.290212 0.107226 O\n0.474475 0.290212 0.607226 O\n0.474475 0.709788 0.892774 O\n0.907059 0.177449 0.763432 O\n0.907059 0.822551 0.736568 O\n0.092941 0.822551 0.236568 O\n0.092941 0.177449 0.263432 O\n0.912630 0.207703 0.895377 O\n0.912630 0.792297 0.604623 O\n0.087370 0.792297 0.104623 O\n0.087370 0.207703 0.395377 O\n0.809245 0.977009 0.895965 O\n0.809245 0.022991 0.604035 O\n0.190755 0.022991 0.104035 O\n0.190755 0.977009 0.395965 O\n0.201444 0.061180 0.868161 O\n0.201444 0.938820 0.631839 O\n0.798556 0.938820 0.131839 O\n0.798556 0.061180 0.368161 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S",
"density": 1.710106701441801,
"density_atomic": 0.10829633484996386,
"volume": 960.3279754950516,
"volume_molar": 5.560798311727915,
"formula_full": "H52 S8 N12 O32",
"formula_reduced": "H13S2N3O8",
"formula_anonymous": "A2B3C8D13",
"energy": -588.13434771,
"energy_per_atom": -5.65513795875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.81834771,
"band_gap": 5.031700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.546000Z",
"spacegroup": 13
},
{
"id": "mp-1233195",
"created_at": "2022-09-04T14:40:15.153314Z",
"structure_string": "K2 Nd2 Mg1 S4 O16\n1.0\n5.896057 -0.001988 -0.242053\n-0.171210 6.764332 -1.677425\n-0.068466 -0.938563 10.137415\nK Nd Mg S O\n2 2 1 4 16\ndirect\n0.724243 0.186400 0.273715 K\n0.287930 0.830809 0.713000 K\n0.235303 0.644050 0.282759 Nd\n0.770631 0.354871 0.723746 Nd\n0.224943 0.965366 0.052993 Mg\n0.232718 0.359586 0.885541 S\n0.757462 0.763364 0.548209 S\n0.772984 0.654046 0.117544 S\n0.244383 0.234113 0.456590 S\n0.733232 0.586849 0.965457 O\n0.223677 0.330243 0.344044 O\n0.775979 0.669323 0.661035 O\n0.973733 0.732200 0.475021 O\n0.283845 0.014452 0.389963 O\n0.439350 0.256456 0.822186 O\n0.968516 0.812134 0.161692 O\n0.165308 0.521060 0.825374 O\n0.026971 0.262480 0.527917 O\n0.571473 0.754815 0.188849 O\n0.845372 0.487603 0.170568 O\n0.270777 0.443271 0.038492 O\n0.038785 0.204466 0.844883 O\n0.717531 0.982762 0.612766 O\n0.441235 0.329360 0.553019 O\n0.561119 0.666217 0.450350 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"K",
"Nd",
"Mg",
"S",
"O"
],
"chemical_system": "K-Mg-Nd-O-S",
"density": 3.2600671452081538,
"density_atomic": 0.06331163427098155,
"volume": 394.8721319212348,
"volume_molar": 9.511902242523862,
"formula_full": "K2 Nd2 Mg1 S4 O16",
"formula_reduced": "K2Nd2Mg(SO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -167.58655288,
"energy_per_atom": -6.7034621152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.59455288,
"band_gap": 1.6216999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.092000Z",
"spacegroup": 1
},
{
"id": "mp-972112",
"created_at": "2022-09-04T14:39:09.636608Z",
"structure_string": "Sr4 Mg2 U2 O12\n1.0\n5.876014 0.000000 0.000000\n0.000000 5.851471 0.000000\n0.000000 5.806781 8.260353\nSr Mg U O\n4 2 2 12\ndirect\n0.031674 0.261377 0.747793 Sr\n0.531674 0.738623 0.752207 Sr\n0.468326 0.261377 0.247793 Sr\n0.968326 0.738623 0.252207 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.720972 0.259045 0.456089 O\n0.784943 0.679657 0.540166 O\n0.279028 0.740955 0.543911 O\n0.980997 0.832399 0.746952 O\n0.480997 0.167601 0.753048 O\n0.779028 0.259045 0.956089 O\n0.284943 0.320343 0.959834 O\n0.715057 0.679657 0.040166 O\n0.220972 0.740955 0.043911 O\n0.519003 0.832399 0.246952 O\n0.019003 0.167601 0.253048 O\n0.215057 0.320343 0.459834 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"U",
"O"
],
"chemical_system": "Mg-O-Sr-U",
"density": 6.239133278427522,
"density_atomic": 0.07041797141238089,
"volume": 284.0184060809738,
"volume_molar": 8.551994099252322,
"formula_full": "Sr4 Mg2 U2 O12",
"formula_reduced": "Sr2MgUO6",
"formula_anonymous": "ABC2D6",
"energy": -161.56712993,
"energy_per_atom": -8.0783564965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.32312993,
"band_gap": 2.1157,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.105000Z",
"spacegroup": 14
},
{
"id": "mp-703684",
"created_at": "2022-09-04T14:39:09.181628Z",
"structure_string": "Mn2 H24 N4 Cl8 O4\n1.0\n-2.838769 -5.591220 4.219303\n6.266775 0.001661 4.217705\n-3.485366 5.679297 5.185180\nMn H N Cl O\n2 24 4 8 4\ndirect\n0.499639 0.500324 0.500340 Mn\n0.001169 0.000948 0.999644 Mn\n0.426037 0.426158 0.168288 H\n0.926353 0.926257 0.667621 H\n0.074250 0.074042 0.667316 H\n0.574063 0.573898 0.167833 H\n0.926170 0.073993 0.331978 H\n0.425540 0.573646 0.832861 H\n0.573498 0.425946 0.832171 H\n0.074203 0.926235 0.331874 H\n0.086218 0.570491 0.321331 H\n0.587476 0.070024 0.821311 H\n0.429167 0.911862 0.321050 H\n0.928238 0.413211 0.821098 H\n0.070337 0.412393 0.178991 H\n0.571156 0.912476 0.678499 H\n0.587910 0.928200 0.179139 H\n0.086666 0.429281 0.678906 H\n0.570883 0.086289 0.321453 H\n0.070144 0.587493 0.821127 H\n0.911865 0.428731 0.321088 H\n0.413285 0.928031 0.821224 H\n0.413558 0.069962 0.178482 H\n0.912463 0.571242 0.678467 H\n0.928648 0.586850 0.178551 H\n0.429231 0.086729 0.679198 H\n0.500391 0.999089 0.250030 N\n0.999389 0.500350 0.749890 N\n0.999287 0.499587 0.249989 N\n0.500302 0.999329 0.750062 N\n0.241793 0.241194 0.022036 Cl\n0.740330 0.741250 0.521565 Cl\n0.739721 0.259833 0.478043 Cl\n0.241140 0.759595 0.978029 Cl\n0.760034 0.241011 0.977736 Cl\n0.258609 0.741036 0.477940 Cl\n0.259146 0.260250 0.522840 Cl\n0.760782 0.760256 0.022126 Cl\n0.000787 0.000843 0.262693 O\n0.500167 0.500842 0.763244 O\n0.499657 0.500619 0.237202 O\n0.000298 0.000206 0.736737 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Mn",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mn-N-O",
"density": 1.8523185792470251,
"density_atomic": 0.08712919142929615,
"volume": 482.0428069056773,
"volume_molar": 6.911737227455926,
"formula_full": "Mn2 H24 N4 Cl8 O4",
"formula_reduced": "MnH12N2(Cl2O)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -211.64092182,
"energy_per_atom": -5.039069567142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.20092182,
"band_gap": 3.4053,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.528000Z",
"spacegroup": 121
},
{
"id": "mp-1518127",
"created_at": "2022-09-04T14:39:06.988404Z",
"structure_string": "Na1 Ca1 In1 W1 O6\n1.0\n0.000000 -4.054147 -4.054147\n4.054147 -0.000000 -4.054147\n4.054147 -4.054147 0.000000\nNa Ca In W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 W\n0.738939 0.261061 0.261061 O\n0.261061 0.738939 0.738939 O\n0.738939 0.261061 0.738939 O\n0.261061 0.738939 0.261061 O\n0.738939 0.738939 0.261061 O\n0.261061 0.261061 0.738939 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Ca",
"In",
"W",
"O"
],
"chemical_system": "Ca-In-Na-O-W",
"density": 5.7032521638379325,
"density_atomic": 0.07503632036504138,
"volume": 133.2687950495357,
"volume_molar": 8.025634427038952,
"formula_full": "Na1 Ca1 In1 W1 O6",
"formula_reduced": "NaCaInWO6",
"formula_anonymous": "ABCDE6",
"energy": -72.06620545,
"energy_per_atom": -7.206620545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.50620545,
"band_gap": 2.3994000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.471000Z",
"spacegroup": 216
},
{
"id": "mp-18949",
"created_at": "2022-09-04T14:39:46.074713Z",
"structure_string": "V2 Fe2 O8\n1.0\n5.081943 -0.024779 -0.000154\n-1.888771 4.717977 0.000154\n-0.000189 0.000128 6.266953\nV Fe O\n2 2 8\ndirect\n0.644440 0.355560 0.250009 V\n0.355564 0.644437 0.749991 V\n0.000005 0.999999 0.999999 Fe\n0.999999 0.999997 0.500003 Fe\n0.740255 0.789153 0.749999 O\n0.259743 0.210849 0.250001 O\n0.789153 0.740258 0.250001 O\n0.210847 0.259746 0.749999 O\n0.235529 0.764472 0.966205 O\n0.764469 0.235531 0.466198 O\n0.235530 0.764472 0.533802 O\n0.764470 0.235530 0.033795 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"Fe",
"O"
],
"chemical_system": "Fe-O-V",
"density": 3.7821003626926,
"density_atomic": 0.0800180137159826,
"volume": 149.96623188614777,
"volume_molar": 7.5259813138765175,
"formula_full": "V2 Fe2 O8",
"formula_reduced": "VFeO4",
"formula_anonymous": "ABC4",
"energy": -99.48984594,
"energy_per_atom": -8.290820495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.08184594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.923000Z",
"spacegroup": 63
},
{
"id": "mp-1041556",
"created_at": "2022-09-04T14:39:06.884780Z",
"structure_string": "Ca2 Sn4 O8\n1.0\n-3.177856 3.782416 4.640921\n3.177856 -3.782416 4.640921\n3.177856 3.782416 -4.640921\nCa Sn O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.623488 0.873488 0.750000 Sn\n0.376512 0.126512 0.250000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.229956 0.237967 0.508011 O\n0.185947 0.251887 0.934060 O\n0.229956 0.721945 0.991989 O\n0.817828 0.251887 0.565940 O\n0.182172 0.748113 0.434060 O\n0.814053 0.748113 0.065940 O\n0.770044 0.278055 0.008011 O\n0.770044 0.762033 0.491989 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn",
"density": 5.082724060295911,
"density_atomic": 0.0627422895701817,
"volume": 223.134987516514,
"volume_molar": 9.598216452180644,
"formula_full": "Ca2 Sn4 O8",
"formula_reduced": "Ca(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -91.98441856,
"energy_per_atom": -6.570315611428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.48841856,
"band_gap": 1.6598999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.885000Z",
"spacegroup": 74
},
{
"id": "mp-995224",
"created_at": "2022-09-04T14:39:14.522497Z",
"structure_string": "C8 O16\n1.0\n-4.664714 4.664714 3.879998\n4.664714 -4.664714 3.879998\n4.664714 4.664714 -3.879998\nC O\n8 16\ndirect\n0.241916 0.376449 0.488829 C\n0.887620 0.753087 0.511171 C\n0.626449 0.637620 0.634533 C\n0.003087 0.991916 0.365467 C\n0.008084 0.373551 0.011171 C\n0.362380 0.996913 0.988829 C\n0.623551 0.112380 0.865467 C\n0.246913 0.758084 0.134533 C\n0.426902 0.544056 0.478242 O\n0.065814 0.948660 0.521758 O\n0.794056 0.815814 0.617154 O\n0.198660 0.176902 0.382846 O\n0.823098 0.205944 0.021758 O\n0.184186 0.801340 0.978242 O\n0.455944 0.934186 0.882846 O\n0.051340 0.573098 0.117154 O\n0.139701 0.411656 0.568501 O\n0.843155 0.571200 0.431499 O\n0.661656 0.593155 0.771955 O\n0.821200 0.889701 0.228045 O\n0.110299 0.338344 0.931499 O\n0.406845 0.178800 0.068501 O\n0.588344 0.156845 0.728045 O\n0.428800 0.860299 0.271955 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"C",
"O"
],
"chemical_system": "C-O",
"density": 1.7311870011097126,
"density_atomic": 0.07106728187892009,
"volume": 337.70814593542036,
"volume_molar": 8.473858294257182,
"formula_full": "C8 O16",
"formula_reduced": "CO2",
"formula_anonymous": "AB2",
"energy": -188.325438,
"energy_per_atom": -7.84689325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.333438,
"band_gap": 5.2707,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.097000Z",
"spacegroup": 88
},
{
"id": "mp-1233033",
"created_at": "2022-09-04T14:39:07.153212Z",
"structure_string": "Ca1 P4 Br12 O4\n1.0\n5.862001 -0.341711 0.000315\n-0.391815 11.714923 0.026822\n-0.002267 0.025580 11.676384\nCa P Br O\n1 4 12 4\ndirect\n0.419451 0.014264 0.246396 Ca\n0.372112 0.329309 0.246711 P\n0.604126 0.686177 0.745751 P\n0.927988 0.184653 0.744398 P\n0.043804 0.748084 0.244398 P\n0.828317 0.668364 0.596740 Br\n0.910445 0.040538 0.247066 Br\n0.310025 0.827042 0.401822 Br\n0.701127 0.167508 0.894954 Br\n0.172591 0.360444 0.399022 Br\n0.826567 0.666488 0.895354 Br\n0.371119 0.528165 0.745172 Br\n0.698467 0.163746 0.595267 Br\n0.109737 0.029708 0.746737 Br\n0.173351 0.359883 0.093615 Br\n0.310092 0.831039 0.088062 Br\n0.655617 0.461755 0.245923 Br\n0.492547 0.793845 0.745787 O\n0.075461 0.293589 0.742290 O\n0.446032 0.210683 0.247500 O\n0.061444 0.622217 0.243434 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"P",
"Br",
"O"
],
"chemical_system": "Br-Ca-O-P",
"density": 2.4625750595181914,
"density_atomic": 0.026240693730470086,
"volume": 800.2837202286038,
"volume_molar": 22.949624815014822,
"formula_full": "Ca1 P4 Br12 O4",
"formula_reduced": "CaP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -92.44118286,
"energy_per_atom": -4.401961088571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.28518286,
"band_gap": 2.1948,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.030000Z",
"spacegroup": 6
},
{
"id": "mp-1522825",
"created_at": "2022-09-04T14:39:28.745588Z",
"structure_string": "Sr1 Ca1 Ce1 Ti1 O6\n1.0\n0.000000 -4.162594 -4.162594\n4.162594 -0.000000 -4.162594\n4.162594 -4.162594 -0.000000\nSr Ca Ce Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Ti\n0.735682 0.264318 0.264318 O\n0.264318 0.735682 0.735682 O\n0.735682 0.264318 0.735682 O\n0.264318 0.735682 0.264318 O\n0.735682 0.735682 0.264318 O\n0.264318 0.264318 0.735682 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ce",
"Ti",
"O"
],
"chemical_system": "Ca-Ce-O-Sr-Ti",
"density": 4.7389700735394875,
"density_atomic": 0.06932307882372149,
"volume": 144.25210434505578,
"volume_molar": 8.687064772921335,
"formula_full": "Sr1 Ca1 Ce1 Ti1 O6",
"formula_reduced": "SrCaCeTiO6",
"formula_anonymous": "ABCDE6",
"energy": -81.4736768,
"energy_per_atom": -8.14736768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.3516768,
"band_gap": 2.307,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.731000Z",
"spacegroup": 216
},
{
"id": "mp-625391",
"created_at": "2022-09-04T14:39:05.352887Z",
"structure_string": "Na8 H24 O16\n1.0\n11.916127 0.000000 0.000000\n0.000000 6.111912 0.000000\n0.000000 0.026014 6.152660\nNa H O\n8 24 16\ndirect\n0.552655 0.793996 0.368492 Na\n0.446817 0.709594 0.863936 Na\n0.946817 0.290406 0.636064 Na\n0.052655 0.206004 0.131508 Na\n0.447345 0.206004 0.631508 Na\n0.553183 0.290406 0.136064 Na\n0.053183 0.709594 0.363936 Na\n0.947345 0.793996 0.868492 Na\n0.865949 0.059463 0.222506 H\n0.870153 0.887404 0.435129 H\n0.129330 0.606195 0.923884 H\n0.129169 0.441826 0.706611 H\n0.629330 0.393805 0.576116 H\n0.629169 0.558174 0.793389 H\n0.370153 0.112596 0.064871 H\n0.365949 0.940537 0.277494 H\n0.129847 0.112596 0.564871 H\n0.134051 0.940537 0.777494 H\n0.870670 0.393805 0.076116 H\n0.870831 0.558174 0.293389 H\n0.370831 0.441826 0.206611 H\n0.370670 0.606195 0.423884 H\n0.634051 0.059463 0.722506 H\n0.629847 0.887404 0.935129 H\n0.703811 0.122880 0.428900 H\n0.297543 0.376551 0.917587 H\n0.797543 0.623449 0.582413 H\n0.203811 0.877120 0.071100 H\n0.296189 0.877120 0.571100 H\n0.702457 0.623449 0.082413 H\n0.202457 0.376551 0.417587 H\n0.796189 0.122880 0.928900 H\n0.876192 0.045804 0.385781 O\n0.120302 0.450410 0.871082 O\n0.620302 0.549590 0.628918 O\n0.376192 0.954196 0.114219 O\n0.123808 0.954196 0.614219 O\n0.879698 0.549590 0.128918 O\n0.379698 0.450410 0.371082 O\n0.623808 0.045804 0.885781 O\n0.624480 0.141244 0.465086 O\n0.376956 0.361302 0.953831 O\n0.876956 0.638698 0.546169 O\n0.124480 0.858756 0.034914 O\n0.375520 0.858756 0.534914 O\n0.623044 0.638698 0.046169 O\n0.123044 0.361302 0.453831 O\n0.875520 0.141244 0.965086 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"H",
"O"
],
"chemical_system": "H-Na-O",
"density": 1.719826770688544,
"density_atomic": 0.10711890023518603,
"volume": 448.10019421981644,
"volume_molar": 5.621921758698069,
"formula_full": "Na8 H24 O16",
"formula_reduced": "NaH3O2",
"formula_anonymous": "AB2C3",
"energy": -240.27159573,
"energy_per_atom": -5.005658244375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.27959573000004,
"band_gap": 4.4349,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.652000Z",
"spacegroup": 14
},
{
"id": "mp-1197062",
"created_at": "2022-09-04T14:40:29.150938Z",
"structure_string": "Rb12 P44\n1.0\n11.071861 0.000000 0.000000\n0.000000 11.267974 0.000000\n0.000000 0.000000 14.366464\nRb P\n12 44\ndirect\n0.750000 0.000000 0.281935 Rb\n0.250000 0.500000 0.218065 Rb\n0.250000 0.000000 0.718065 Rb\n0.750000 0.500000 0.781935 Rb\n0.429207 0.232177 0.995273 Rb\n0.929207 0.267823 0.504727 Rb\n0.570793 0.732177 0.504727 Rb\n0.070793 0.767823 0.995273 Rb\n0.570793 0.767823 0.004727 Rb\n0.070793 0.732177 0.495273 Rb\n0.429207 0.267823 0.495273 Rb\n0.929207 0.232177 0.004727 Rb\n0.750000 0.000000 0.525645 P\n0.250000 0.500000 0.974355 P\n0.250000 0.000000 0.474355 P\n0.750000 0.500000 0.025645 P\n0.017887 0.514060 0.661717 P\n0.517887 0.985940 0.838283 P\n0.982113 0.014060 0.838283 P\n0.482113 0.485940 0.661717 P\n0.982113 0.485940 0.338283 P\n0.482113 0.014060 0.161717 P\n0.017887 0.985940 0.161717 P\n0.517887 0.514060 0.338283 P\n0.240001 0.331599 0.767964 P\n0.740001 0.168401 0.732036 P\n0.759999 0.831599 0.732036 P\n0.259999 0.668401 0.767964 P\n0.759999 0.668401 0.232036 P\n0.259999 0.831599 0.267964 P\n0.240001 0.168401 0.267964 P\n0.740001 0.331599 0.232036 P\n0.425779 0.410517 0.794032 P\n0.925779 0.089483 0.705968 P\n0.574221 0.910517 0.705968 P\n0.074221 0.589483 0.794032 P\n0.574221 0.589483 0.205968 P\n0.074221 0.910517 0.294032 P\n0.425779 0.089483 0.294032 P\n0.925779 0.410517 0.205968 P\n0.122944 0.426813 0.873551 P\n0.622944 0.073187 0.626449 P\n0.877056 0.926813 0.626449 P\n0.377056 0.573187 0.873551 P\n0.877056 0.573187 0.126449 P\n0.377056 0.926813 0.373551 P\n0.122944 0.073187 0.373551 P\n0.622944 0.426813 0.126449 P\n0.186890 0.422832 0.633236 P\n0.686890 0.077168 0.866764 P\n0.813110 0.922832 0.866764 P\n0.313110 0.577168 0.633236 P\n0.813110 0.577168 0.366764 P\n0.313110 0.922832 0.133236 P\n0.186890 0.077168 0.133236 P\n0.686890 0.422832 0.366764 P\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Rb",
"P"
],
"chemical_system": "P-Rb",
"density": 2.212842792683265,
"density_atomic": 0.0312443631560497,
"volume": 1792.323297495567,
"volume_molar": 19.274327115974394,
"formula_full": "Rb12 P44",
"formula_reduced": "Rb3P11",
"formula_anonymous": "A3B11",
"energy": -267.81878756,
"energy_per_atom": -4.7824783492857135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.81878756,
"band_gap": 1.9328,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.892000Z",
"spacegroup": 60
}
]
}