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=-formation_energy&page=12159",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12157",
"results": [
{
"id": "mp-1105580",
"created_at": "2022-09-04T14:47:24.357767Z",
"structure_string": "U4 Si10 Os6\n1.0\n5.880944 5.592904 0.000000\n-5.880944 5.592904 0.000000\n0.000000 2.812892 5.032469\nU Si Os\n4 10 6\ndirect\n0.868531 0.595207 0.760942 U\n0.404793 0.131469 0.739058 U\n0.131469 0.404793 0.239058 U\n0.595207 0.868531 0.260942 U\n0.063242 0.262746 0.836264 Si\n0.737254 0.936758 0.663736 Si\n0.936758 0.737254 0.163736 Si\n0.262746 0.063242 0.336264 Si\n0.204462 0.795538 0.750000 Si\n0.795538 0.204462 0.250000 Si\n0.515962 0.484038 0.750000 Si\n0.484038 0.515962 0.250000 Si\n0.776352 0.223648 0.750000 Si\n0.223648 0.776352 0.250000 Si\n0.253399 0.543442 0.637148 Os\n0.456558 0.746601 0.862852 Os\n0.746601 0.456558 0.362852 Os\n0.543442 0.253399 0.137148 Os\n0.999591 0.000409 0.750000 Os\n0.000409 0.999591 0.250000 Os\n",
"nsites": 20,
"nelements": 3,
"elements": [
"U",
"Si",
"Os"
],
"chemical_system": "Os-Si-U",
"density": 11.909634676040636,
"density_atomic": 0.06041356759680544,
"volume": 331.05146402672574,
"volume_molar": 9.968192575865094,
"formula_full": "U4 Si10 Os6",
"formula_reduced": "U2Si5Os3",
"formula_anonymous": "A2B3C5",
"energy": -176.29765082,
"energy_per_atom": -8.814882541,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.00765082,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2858014,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.177000Z",
"spacegroup": 15
},
{
"id": "mp-865954",
"created_at": "2022-09-04T14:47:24.360297Z",
"structure_string": "Li1 Ho2 Rh1\n1.0\n0.000000 3.479688 3.479688\n3.479688 0.000000 3.479688\n3.479688 3.479688 0.000000\nLi Ho Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ho",
"Rh"
],
"chemical_system": "Ho-Li-Rh",
"density": 8.664863054703813,
"density_atomic": 0.04746889031602498,
"volume": 84.26571536368196,
"volume_molar": 12.686499979054684,
"formula_full": "Li1 Ho2 Rh1",
"formula_reduced": "LiHo2Rh",
"formula_anonymous": "ABC2",
"energy": -20.44087309,
"energy_per_atom": -5.1102182725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.44087309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.660000Z",
"spacegroup": 225
},
{
"id": "mp-1208909",
"created_at": "2022-09-04T14:47:24.361212Z",
"structure_string": "Sr4 La6 Ti4 O20\n1.0\n-0.000786 -5.600287 0.002330\n-6.862754 -0.001170 0.535986\n-0.031641 0.005095 -12.382340\nSr La Ti O\n4 6 4 20\ndirect\n0.749972 0.685233 0.546099 Sr\n0.250058 0.314789 0.454161 Sr\n0.749957 0.185225 0.652352 Sr\n0.250036 0.814877 0.347838 Sr\n0.749913 0.412237 0.941807 La\n0.250034 0.587611 0.058040 La\n0.750116 0.442533 0.255584 La\n0.249924 0.557550 0.744364 La\n0.749823 0.967012 0.102165 La\n0.250019 0.032681 0.897082 La\n0.749973 0.048921 0.392715 Ti\n0.250046 0.951108 0.607294 Ti\n0.750063 0.809793 0.816789 Ti\n0.249916 0.190443 0.183073 Ti\n0.749901 0.344346 0.450609 O\n0.250127 0.655517 0.549297 O\n0.749969 0.524427 0.741133 O\n0.250017 0.475116 0.258881 O\n0.749943 0.761830 0.346658 O\n0.250066 0.238435 0.653311 O\n0.750260 0.637670 0.109210 O\n0.249799 0.362245 0.890802 O\n0.750240 0.077366 0.891674 O\n0.249837 0.922985 0.108635 O\n0.005795 0.888930 0.717628 O\n0.994322 0.111090 0.282335 O\n0.505491 0.111075 0.282299 O\n0.494405 0.888985 0.717669 O\n0.999772 0.727398 0.916714 O\n0.000233 0.272533 0.083501 O\n0.499895 0.272586 0.083437 O\n0.500067 0.727441 0.916797 O\n0.999978 0.000011 0.500025 O\n0.500035 0.000001 0.500023 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Sr",
"La",
"Ti",
"O"
],
"chemical_system": "La-O-Sr-Ti",
"density": 5.914462281623275,
"density_atomic": 0.07143004018007508,
"volume": 475.99021244123657,
"volume_molar": 8.430823705010088,
"formula_full": "Sr4 La6 Ti4 O20",
"formula_reduced": "Sr2La3Ti2O10",
"formula_anonymous": "A2B2C3D10",
"energy": -288.86257987,
"energy_per_atom": -8.495958231470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.12257987,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3201509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.839000Z",
"spacegroup": 11
},
{
"id": "mp-1220791",
"created_at": "2022-09-04T14:47:24.364930Z",
"structure_string": "Nd14 Zn43 Sn3\n1.0\n4.472431 0.000000 0.000000\n0.000000 15.486714 0.000000\n0.000000 0.035296 17.323371\nNd Zn Sn\n14 43 3\ndirect\n0.500000 0.331893 0.318569 Nd\n0.500000 0.669846 0.681396 Nd\n0.500000 0.829880 0.181760 Nd\n0.500000 0.169141 0.817677 Nd\n0.500000 0.085658 0.246374 Nd\n0.500000 0.915364 0.754483 Nd\n0.500000 0.585112 0.255354 Nd\n0.500000 0.414680 0.745757 Nd\n0.000000 0.337627 0.044048 Nd\n0.000000 0.662253 0.956380 Nd\n0.000000 0.836532 0.455604 Nd\n0.000000 0.162809 0.543829 Nd\n0.500000 0.500306 0.499344 Nd\n0.500000 0.999810 0.999388 Nd\n0.000000 0.195251 0.358195 Zn\n0.000000 0.805075 0.641499 Zn\n0.000000 0.694948 0.141739 Zn\n0.000000 0.305008 0.858331 Zn\n0.000000 0.145481 0.097950 Zn\n0.000000 0.854359 0.901966 Zn\n0.000000 0.637758 0.400329 Zn\n0.000000 0.353899 0.597557 Zn\n0.000000 0.424027 0.215733 Zn\n0.000000 0.578297 0.788871 Zn\n0.000000 0.921200 0.289070 Zn\n0.000000 0.078375 0.710944 Zn\n0.000000 0.243897 0.218928 Zn\n0.000000 0.756396 0.781222 Zn\n0.000000 0.742864 0.281399 Zn\n0.000000 0.256626 0.719177 Zn\n0.000000 0.346727 0.446843 Zn\n0.000000 0.658325 0.549574 Zn\n0.000000 0.841892 0.050423 Zn\n0.000000 0.158116 0.949458 Zn\n0.500000 0.427324 0.140845 Zn\n0.500000 0.572810 0.859233 Zn\n0.500000 0.926809 0.359973 Zn\n0.500000 0.073208 0.640777 Zn\n0.500000 0.251810 0.146522 Zn\n0.500000 0.748737 0.853356 Zn\n0.500000 0.752064 0.353081 Zn\n0.500000 0.248428 0.646741 Zn\n0.000000 0.034058 0.401688 Zn\n0.000000 0.966016 0.598498 Zn\n0.000000 0.533090 0.098676 Zn\n0.000000 0.465715 0.901638 Zn\n0.500000 0.148639 0.418858 Zn\n0.500000 0.851589 0.580738 Zn\n0.500000 0.648629 0.081268 Zn\n0.500000 0.351529 0.919625 Zn\n0.500000 0.500049 0.000149 Zn\n0.500000 0.000133 0.500080 Zn\n0.500000 0.201492 0.006512 Zn\n0.500000 0.798964 0.993291 Zn\n0.500000 0.701272 0.492785 Zn\n0.500000 0.299643 0.506226 Zn\n0.000000 0.480424 0.357750 Zn\n0.000000 0.518306 0.641800 Sn\n0.000000 0.981611 0.142583 Sn\n0.000000 0.018218 0.858135 Sn\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Nd",
"Zn",
"Sn"
],
"chemical_system": "Nd-Sn-Zn",
"density": 7.179968202295265,
"density_atomic": 0.0500052861476265,
"volume": 1199.8731458683574,
"volume_molar": 12.043008297605434,
"formula_full": "Nd14 Zn43 Sn3",
"formula_reduced": "Nd14Zn43Sn3",
"formula_anonymous": "A3B14C43",
"energy": -156.14339514,
"energy_per_atom": -2.6023899189999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.14339514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.851000Z",
"spacegroup": 6
},
{
"id": "mp-1221195",
"created_at": "2022-09-04T14:47:24.368415Z",
"structure_string": "Nd12 Cd72\n1.0\n-7.881117 7.940907 8.080511\n7.881117 -7.940907 8.080511\n7.881117 7.940907 -8.080511\nNd Cd\n12 72\ndirect\n0.803976 0.506465 0.702488 Nd\n0.196024 0.493535 0.297512 Nd\n0.196024 0.898512 0.702488 Nd\n0.803976 0.101488 0.297512 Nd\n0.109943 0.301402 0.808541 Nd\n0.890057 0.698598 0.191459 Nd\n0.492861 0.301402 0.191459 Nd\n0.507139 0.698598 0.808541 Nd\n0.297773 0.188855 0.486629 Nd\n0.702227 0.811145 0.513371 Nd\n0.297773 0.811145 0.108918 Nd\n0.702227 0.188855 0.891082 Nd\n0.998227 0.677117 0.000026 Cd\n0.322910 0.322883 0.321111 Cd\n0.001773 0.001799 0.678889 Cd\n0.677090 0.998201 0.999974 Cd\n0.001773 0.322883 0.999974 Cd\n0.677090 0.677117 0.678889 Cd\n0.998227 0.998201 0.321111 Cd\n0.322910 0.001799 0.000026 Cd\n0.772766 0.452964 0.914907 Cd\n0.461943 0.547036 0.319802 Cd\n0.227234 0.142141 0.680198 Cd\n0.538057 0.857859 0.085093 Cd\n0.860082 0.089475 0.548178 Cd\n0.139918 0.688096 0.229393 Cd\n0.541297 0.311904 0.451822 Cd\n0.458703 0.910525 0.770607 Cd\n0.315804 0.455803 0.540345 Cd\n0.915458 0.775459 0.459655 Cd\n0.084542 0.544197 0.860001 Cd\n0.684196 0.224541 0.139999 Cd\n0.227234 0.547036 0.085093 Cd\n0.538057 0.452964 0.680198 Cd\n0.772766 0.857859 0.319802 Cd\n0.461943 0.142141 0.914907 Cd\n0.139918 0.910525 0.451822 Cd\n0.860082 0.311904 0.770607 Cd\n0.458703 0.688096 0.548178 Cd\n0.541297 0.089475 0.229393 Cd\n0.684196 0.544197 0.459655 Cd\n0.084542 0.224541 0.540345 Cd\n0.915458 0.455803 0.139999 Cd\n0.315804 0.775459 0.860001 Cd\n0.743938 0.648207 0.904269 Cd\n0.256062 0.351793 0.095731 Cd\n0.256062 0.160331 0.904269 Cd\n0.743938 0.839669 0.095731 Cd\n0.855033 0.090176 0.764857 Cd\n0.144967 0.909824 0.235143 Cd\n0.325319 0.090176 0.235143 Cd\n0.674681 0.909824 0.764857 Cd\n0.094716 0.241871 0.336587 Cd\n0.905284 0.758129 0.663413 Cd\n0.094716 0.758129 0.852845 Cd\n0.905284 0.241871 0.147155 Cd\n0.596774 0.243776 0.647003 Cd\n0.403226 0.756224 0.352997 Cd\n0.403226 0.050229 0.647003 Cd\n0.596774 0.949771 0.352997 Cd\n0.947772 0.352350 0.595423 Cd\n0.052228 0.647650 0.404577 Cd\n0.756927 0.352350 0.404577 Cd\n0.243073 0.647650 0.595423 Cd\n0.349467 0.403630 0.753097 Cd\n0.650533 0.596370 0.246903 Cd\n0.349467 0.596370 0.945837 Cd\n0.650533 0.403630 0.054163 Cd\n0.592001 0.592001 0.000000 Cd\n0.407999 0.407999 0.000000 Cd\n0.596136 0.000000 0.596136 Cd\n0.403864 0.000000 0.403864 Cd\n0.000000 0.404651 0.404651 Cd\n0.000000 0.595349 0.595349 Cd\n0.500000 0.302781 0.802781 Cd\n0.500000 0.697219 0.197219 Cd\n0.698449 0.198449 0.500000 Cd\n0.301551 0.801551 0.500000 Cd\n0.192780 0.500000 0.692780 Cd\n0.807220 0.500000 0.307220 Cd\n0.915372 0.821240 0.905867 Cd\n0.084628 0.178760 0.094133 Cd\n0.084628 0.990495 0.905867 Cd\n0.915372 0.009505 0.094133 Cd\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Nd",
"Cd"
],
"chemical_system": "Cd-Nd",
"density": 8.064968505501138,
"density_atomic": 0.04152623756860225,
"volume": 2022.8174984846669,
"volume_molar": 14.502013937697324,
"formula_full": "Nd12 Cd72",
"formula_reduced": "NdCd6",
"formula_anonymous": "AB6",
"energy": -141.00408769,
"energy_per_atom": -1.678620091547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.00408769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.992000Z",
"spacegroup": 71
},
{
"id": "mp-18819",
"created_at": "2022-09-04T14:47:24.369925Z",
"structure_string": "Ni4 P4 O14\n1.0\n-0.970547 5.039292 -1.261366\n0.031538 -0.027579 5.284478\n8.936834 0.072268 -1.312176\nNi P O\n4 4 14\ndirect\n0.313615 0.686384 0.750000 Ni\n0.686384 0.313615 0.250000 Ni\n0.313615 0.686384 0.250000 Ni\n0.686384 0.313615 0.750000 Ni\n0.219664 0.219662 0.453640 P\n0.219664 0.219662 0.953640 P\n0.780338 0.780337 0.046360 P\n0.780338 0.780337 0.546360 P\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.379845 0.379844 0.108083 O\n0.379845 0.379844 0.608083 O\n0.620156 0.620155 0.391917 O\n0.620156 0.620155 0.891917 O\n0.925596 0.618076 0.138524 O\n0.925596 0.618076 0.638524 O\n0.381924 0.074405 0.361476 O\n0.381924 0.074405 0.861476 O\n0.074405 0.381925 0.361476 O\n0.074405 0.381925 0.861476 O\n0.618075 0.925595 0.138524 O\n0.618075 0.925595 0.638524 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 4.061524714231033,
"density_atomic": 0.09235221034522215,
"volume": 238.21844564154682,
"volume_molar": 6.520840960371834,
"formula_full": "Ni4 P4 O14",
"formula_reduced": "Ni2P2O7",
"formula_anonymous": "A2B2C7",
"energy": -162.83747791000002,
"energy_per_atom": -7.401703541363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.05547791,
"band_gap": 3.3769,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.367000Z",
"spacegroup": 12
},
{
"id": "mp-757487",
"created_at": "2022-09-04T14:47:24.374787Z",
"structure_string": "V6 O6 F6\n1.0\n3.103576 0.000000 0.000000\n0.000000 4.754214 0.000000\n0.000000 0.000000 14.199852\nV O F\n6 6 6\ndirect\n0.000000 0.727808 0.000294 V\n0.000000 0.826779 0.332763 V\n0.000000 0.731418 0.666955 V\n0.500000 0.268582 0.166955 V\n0.500000 0.272192 0.500294 V\n0.500000 0.173221 0.832763 V\n0.500000 0.985519 0.265160 O\n0.500000 0.918205 0.935155 O\n0.000000 0.014481 0.765160 O\n0.000000 0.081795 0.435155 O\n0.000000 0.453650 0.567416 O\n0.500000 0.546350 0.067416 O\n0.500000 0.941112 0.601643 F\n0.000000 0.058888 0.101643 F\n0.000000 0.475249 0.234856 F\n0.000000 0.415662 0.895759 F\n0.500000 0.584338 0.395759 F\n0.500000 0.524751 0.734856 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.086648140083749,
"density_atomic": 0.08591076292790335,
"volume": 209.51973171400735,
"volume_molar": 7.009762868773269,
"formula_full": "V6 O6 F6",
"formula_reduced": "VOF",
"formula_anonymous": "ABC",
"energy": -146.18501931,
"energy_per_atom": -8.121389961666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.09101931,
"band_gap": 0.6501999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.076000Z",
"spacegroup": 31
},
{
"id": "mp-5818",
"created_at": "2022-09-04T14:47:24.377580Z",
"structure_string": "Tl16 Sn4 S16\n1.0\n8.473281 0.000000 0.000000\n0.000000 8.547681 0.000000\n0.000000 4.146168 15.468429\nTl Sn S\n16 4 16\ndirect\n0.215774 0.100299 0.360063 Tl\n0.715774 0.899701 0.139937 Tl\n0.784226 0.899701 0.639937 Tl\n0.284226 0.100299 0.860063 Tl\n0.821898 0.896583 0.389923 Tl\n0.321898 0.103417 0.110077 Tl\n0.178102 0.103417 0.610077 Tl\n0.678102 0.896583 0.889923 Tl\n0.399669 0.683387 0.377838 Tl\n0.899669 0.316613 0.122162 Tl\n0.600331 0.316613 0.622162 Tl\n0.100331 0.683387 0.877838 Tl\n0.005522 0.525942 0.366929 Tl\n0.505522 0.474058 0.133071 Tl\n0.994478 0.474058 0.633071 Tl\n0.494478 0.525942 0.866929 Tl\n0.884375 0.286629 0.878108 Sn\n0.384375 0.713371 0.621892 Sn\n0.115625 0.713371 0.121892 Sn\n0.615625 0.286629 0.378108 Sn\n0.172602 0.443886 0.213269 S\n0.672602 0.556114 0.286731 S\n0.827398 0.556114 0.786731 S\n0.327398 0.443886 0.713269 S\n0.651866 0.193208 0.963894 S\n0.151866 0.806792 0.536106 S\n0.348134 0.806792 0.036106 S\n0.848134 0.193208 0.463894 S\n0.556208 0.099872 0.291341 S\n0.056208 0.900128 0.208659 S\n0.443792 0.900128 0.708659 S\n0.943792 0.099872 0.791341 S\n0.614968 0.687480 0.535608 S\n0.114968 0.312520 0.964392 S\n0.385032 0.312520 0.464392 S\n0.885032 0.687480 0.035608 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tl",
"Sn",
"S"
],
"chemical_system": "S-Sn-Tl",
"density": 6.311170844603035,
"density_atomic": 0.03213337759789515,
"volume": 1120.330406921124,
"volume_molar": 18.741076133853017,
"formula_full": "Tl16 Sn4 S16",
"formula_reduced": "Tl4SnS4",
"formula_anonymous": "AB4C4",
"energy": -142.74116093,
"energy_per_atom": -3.9650322480555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.69316093,
"band_gap": 1.7881999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023305,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.451000Z",
"spacegroup": 14
},
{
"id": "mp-1205992",
"created_at": "2022-09-04T14:47:24.382156Z",
"structure_string": "Hf1 Mn1 F6\n1.0\n0.000000 4.145577 4.145577\n4.145577 0.000000 4.145577\n4.145577 4.145577 0.000000\nHf Mn F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Mn\n0.742287 0.257713 0.257713 F\n0.257713 0.742287 0.742287 F\n0.257713 0.742287 0.257713 F\n0.742287 0.257713 0.742287 F\n0.257713 0.257713 0.742287 F\n0.742287 0.742287 0.257713 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Hf",
"Mn",
"F"
],
"chemical_system": "F-Hf-Mn",
"density": 4.048713441184805,
"density_atomic": 0.05614421744518149,
"volume": 142.49018623887847,
"volume_molar": 10.726199480614264,
"formula_full": "Hf1 Mn1 F6",
"formula_reduced": "HfMnF6",
"formula_anonymous": "ABC6",
"energy": -60.70276257,
"energy_per_atom": -7.58784532125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.26276257,
"band_gap": 4.9479,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.066000Z",
"spacegroup": 225
},
{
"id": "mp-1212484",
"created_at": "2022-09-04T14:47:24.382768Z",
"structure_string": "Ho4 Fe34 C6\n1.0\n0.000000 0.000000 -8.326564\n-4.315178 -7.474107 0.000000\n-4.315178 7.474107 0.000000\nHo Fe C\n4 34 6\ndirect\n0.750000 0.000000 0.000000 Ho\n0.250000 0.000000 0.000000 Ho\n0.750000 0.666667 0.333333 Ho\n0.250000 0.333333 0.666667 Ho\n0.750000 0.621425 0.672874 Fe\n0.250000 0.378575 0.327126 Fe\n0.750000 0.051449 0.378575 Fe\n0.250000 0.948551 0.327126 Fe\n0.250000 0.948551 0.621425 Fe\n0.750000 0.051449 0.672874 Fe\n0.750000 0.327126 0.948551 Fe\n0.250000 0.672874 0.621425 Fe\n0.250000 0.672874 0.051449 Fe\n0.750000 0.327126 0.378575 Fe\n0.250000 0.378575 0.051449 Fe\n0.750000 0.621425 0.948551 Fe\n0.392521 0.666667 0.333333 Fe\n0.607479 0.333333 0.666667 Fe\n0.892521 0.333333 0.666667 Fe\n0.107479 0.666667 0.333333 Fe\n0.980445 0.831824 0.168176 Fe\n0.019555 0.168176 0.831824 Fe\n0.980445 0.336352 0.168176 Fe\n0.480445 0.168176 0.831824 Fe\n0.019555 0.663648 0.831824 Fe\n0.519555 0.831824 0.168176 Fe\n0.980445 0.831824 0.663648 Fe\n0.480445 0.663648 0.831824 Fe\n0.019555 0.168176 0.336352 Fe\n0.519555 0.336352 0.168176 Fe\n0.480445 0.168176 0.336352 Fe\n0.519555 0.831824 0.663648 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.750000 0.834114 0.165886 C\n0.250000 0.165886 0.834114 C\n0.750000 0.331772 0.165886 C\n0.250000 0.668228 0.834114 C\n0.750000 0.834114 0.668228 C\n0.250000 0.165886 0.331772 C\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ho",
"Fe",
"C"
],
"chemical_system": "C-Fe-Ho",
"density": 8.132725485870928,
"density_atomic": 0.08192167631084574,
"volume": 537.0983844745224,
"volume_molar": 7.351095621077665,
"formula_full": "Ho4 Fe34 C6",
"formula_reduced": "Ho2Fe17C3",
"formula_anonymous": "A2B3C17",
"energy": -365.38185526,
"energy_per_atom": -8.30413307409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.38185526,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.2553902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.355000Z",
"spacegroup": 194
},
{
"id": "mp-29310",
"created_at": "2022-09-04T14:47:24.391213Z",
"structure_string": "Si16 H48 Se8\n1.0\n9.006994 0.000000 0.000000\n0.000000 9.006994 0.000000\n0.000000 0.000000 15.889467\nSi H Se\n16 48 8\ndirect\n0.763004 0.615751 0.350627 Si\n0.236996 0.384249 0.850627 Si\n0.615751 0.763004 0.649373 Si\n0.115751 0.736996 0.600627 Si\n0.884249 0.263004 0.100627 Si\n0.736996 0.115751 0.399373 Si\n0.263004 0.884249 0.899373 Si\n0.384249 0.236996 0.149373 Si\n0.171895 0.721014 0.085041 Si\n0.828105 0.278986 0.585041 Si\n0.721014 0.171895 0.914959 Si\n0.278986 0.828105 0.414959 Si\n0.221014 0.328105 0.335041 Si\n0.778986 0.671895 0.835041 Si\n0.328105 0.221014 0.664959 Si\n0.671895 0.778986 0.164959 Si\n0.850037 0.626708 0.429997 H\n0.149963 0.373292 0.929997 H\n0.626708 0.850037 0.570003 H\n0.126708 0.649963 0.679997 H\n0.873292 0.350037 0.179997 H\n0.649963 0.126708 0.320003 H\n0.350037 0.873292 0.820003 H\n0.373292 0.149963 0.070003 H\n0.602897 0.647205 0.366508 H\n0.397103 0.352795 0.866508 H\n0.647205 0.602897 0.633492 H\n0.147205 0.897103 0.616508 H\n0.852795 0.102897 0.116508 H\n0.897103 0.147205 0.383492 H\n0.102897 0.852795 0.883492 H\n0.352795 0.397103 0.133492 H\n0.779516 0.466497 0.311436 H\n0.733190 0.839072 0.084921 H\n0.220484 0.533503 0.811436 H\n0.966497 0.720484 0.561436 H\n0.033503 0.279516 0.061436 H\n0.720484 0.966497 0.438564 H\n0.279516 0.033503 0.938564 H\n0.533503 0.220484 0.188564 H\n0.379258 0.373372 0.345480 H\n0.126628 0.879258 0.095480 H\n0.873372 0.120742 0.595480 H\n0.879258 0.126628 0.904520 H\n0.120742 0.873372 0.404520 H\n0.620742 0.626628 0.845480 H\n0.373372 0.379258 0.654520 H\n0.626628 0.620742 0.154520 H\n0.131363 0.458496 0.307348 H\n0.041504 0.631363 0.057348 H\n0.958496 0.368637 0.557348 H\n0.631363 0.041504 0.942652 H\n0.368637 0.958496 0.442652 H\n0.868637 0.541504 0.807348 H\n0.458496 0.131363 0.692652 H\n0.541504 0.868637 0.192652 H\n0.160928 0.266810 0.415079 H\n0.233190 0.660928 0.165079 H\n0.766810 0.339072 0.665079 H\n0.660928 0.233190 0.834921 H\n0.339072 0.766810 0.334921 H\n0.839072 0.733190 0.915079 H\n0.266810 0.160928 0.584921 H\n0.466497 0.779516 0.688564 H\n0.205492 0.138799 0.237744 Se\n0.361201 0.705492 0.987744 Se\n0.638799 0.294508 0.487744 Se\n0.294508 0.638799 0.512256 Se\n0.794508 0.861201 0.737744 Se\n0.138799 0.205492 0.762256 Se\n0.861201 0.794508 0.262256 Se\n0.705492 0.361201 0.012256 Se\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Si",
"H",
"Se"
],
"chemical_system": "H-Se-Si",
"density": 1.4549196255026111,
"density_atomic": 0.05585517542924318,
"volume": 1289.047961029304,
"volume_molar": 10.781705927374253,
"formula_full": "Si16 H48 Se8",
"formula_reduced": "Si2H6Se",
"formula_anonymous": "AB2C6",
"energy": -294.93259109,
"energy_per_atom": -4.096285987361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.56459109,
"band_gap": 3.7464,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0357334,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.301000Z",
"spacegroup": 96
},
{
"id": "mp-1654",
"created_at": "2022-09-04T14:47:24.397495Z",
"structure_string": "Ce2 Ni4\n1.0\n0.000000 3.587073 3.587073\n3.587073 0.000000 3.587073\n3.587073 3.587073 0.000000\nCe Ni\n2 4\ndirect\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.750000 Ce\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ce",
"Ni"
],
"chemical_system": "Ce-Ni",
"density": 9.264253028620365,
"density_atomic": 0.06499809220779913,
"volume": 92.31040167791353,
"volume_molar": 9.265103875275592,
"formula_full": "Ce2 Ni4",
"formula_reduced": "CeNi2",
"formula_anonymous": "AB2",
"energy": -37.2508372,
"energy_per_atom": -6.208472866666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.2508372,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0723391,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.402000Z",
"spacegroup": 227
}
]
}