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{
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"results": [
{
"id": "mp-645543",
"created_at": "2022-09-04T14:42:01.071792Z",
"structure_string": "Pr12 Ge24 Pt16\n1.0\n4.495450 0.000000 0.000000\n0.000000 9.017793 0.000000\n0.000000 0.000000 26.633588\nPr Ge Pt\n12 24 16\ndirect\n0.250000 0.875031 0.720879 Pr\n0.750000 0.882895 0.407793 Pr\n0.250000 0.382895 0.092207 Pr\n0.750000 0.617105 0.907793 Pr\n0.750000 0.367944 0.407559 Pr\n0.750000 0.124969 0.279121 Pr\n0.250000 0.117105 0.592207 Pr\n0.250000 0.632056 0.592441 Pr\n0.250000 0.867944 0.092441 Pr\n0.750000 0.375031 0.779121 Pr\n0.250000 0.624969 0.220879 Pr\n0.750000 0.132056 0.907559 Pr\n0.750000 0.876183 0.998520 Ge\n0.250000 0.627691 0.358374 Ge\n0.250000 0.127291 0.361679 Ge\n0.250000 0.272480 0.214417 Ge\n0.750000 0.872709 0.638321 Ge\n0.750000 0.772480 0.285583 Ge\n0.750000 0.476823 0.285222 Ge\n0.250000 0.376183 0.501480 Ge\n0.250000 0.629336 0.998065 Ge\n0.250000 0.976823 0.214778 Ge\n0.750000 0.023177 0.785222 Ge\n0.250000 0.123817 0.001480 Ge\n0.750000 0.627291 0.138321 Ge\n0.250000 0.872309 0.858374 Ge\n0.250000 0.870664 0.498065 Ge\n0.750000 0.129336 0.501935 Ge\n0.750000 0.127691 0.141626 Ge\n0.750000 0.623817 0.498520 Ge\n0.750000 0.727520 0.785583 Ge\n0.250000 0.372709 0.861679 Ge\n0.250000 0.227520 0.714417 Ge\n0.750000 0.370664 0.001935 Ge\n0.750000 0.372309 0.641626 Ge\n0.250000 0.523177 0.714778 Ge\n0.750000 0.875364 0.187101 Pt\n0.250000 0.127594 0.456191 Pt\n0.750000 0.872406 0.543809 Pt\n0.250000 0.124636 0.812899 Pt\n0.750000 0.378135 0.548097 Pt\n0.750000 0.375716 0.187206 Pt\n0.250000 0.375364 0.312899 Pt\n0.750000 0.124284 0.687206 Pt\n0.250000 0.875716 0.312794 Pt\n0.750000 0.624636 0.687101 Pt\n0.750000 0.121865 0.048097 Pt\n0.250000 0.621865 0.451903 Pt\n0.250000 0.624284 0.812794 Pt\n0.250000 0.372406 0.956191 Pt\n0.750000 0.627594 0.043809 Pt\n0.250000 0.878135 0.951903 Pt\n",
"nsites": 52,
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"elements": [
"Pr",
"Ge",
"Pt"
],
"chemical_system": "Ge-Pr-Pt",
"density": 10.082266083836977,
"density_atomic": 0.048161525288004776,
"volume": 1079.7000238061655,
"volume_molar": 12.504049080646308,
"formula_full": "Pr12 Ge24 Pt16",
"formula_reduced": "Pr3(Ge3Pt2)2",
"formula_anonymous": "A3B4C6",
"energy": -313.02726694,
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"total_magnetization": 0.0002807,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.653000Z",
"spacegroup": 62
},
{
"id": "mp-1189775",
"created_at": "2022-09-04T14:42:01.075077Z",
"structure_string": "Ti4 Fe2 B4 Rh10\n1.0\n9.087149 0.000000 0.000000\n0.000000 9.087149 0.000000\n0.000000 0.000000 3.110578\nTi Fe B Rh\n4 2 4 10\ndirect\n0.676007 0.176007 0.000000 Ti\n0.323993 0.823993 0.000000 Ti\n0.176007 0.323993 0.000000 Ti\n0.823993 0.676007 0.000000 Ti\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.124973 0.624973 0.000000 B\n0.875027 0.375027 0.000000 B\n0.624973 0.875027 0.000000 B\n0.375027 0.124973 0.000000 B\n0.573187 0.713779 0.500000 Rh\n0.426813 0.286221 0.500000 Rh\n0.073187 0.786221 0.500000 Rh\n0.926813 0.213779 0.500000 Rh\n0.286221 0.573187 0.500000 Rh\n0.713779 0.426813 0.500000 Rh\n0.213779 0.073187 0.500000 Rh\n0.786221 0.926813 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Fe",
"B",
"Rh"
],
"chemical_system": "B-Fe-Rh-Ti",
"density": 8.89200546600775,
"density_atomic": 0.07786344258452779,
"volume": 256.85995039698116,
"volume_molar": 7.734233884486192,
"formula_full": "Ti4 Fe2 B4 Rh10",
"formula_reduced": "Ti2FeB2Rh5",
"formula_anonymous": "AB2C2D5",
"energy": -160.1822407,
"energy_per_atom": -8.009112035,
"energy_above_hull": null,
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"energy_uncorrected": -160.1822407,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.275000Z",
"spacegroup": 127
},
{
"id": "mp-755215",
"created_at": "2022-09-04T14:42:01.078584Z",
"structure_string": "Ti2 Mn3 Fe3 O16\n1.0\n2.931718 5.124506 0.000000\n-2.931718 5.124506 0.000000\n0.000000 0.269809 9.030887\nTi Mn Fe O\n2 3 3 16\ndirect\n0.673952 0.673952 0.499808 Ti\n0.337537 0.337537 0.000857 Ti\n0.828498 0.828498 0.213039 Mn\n0.662949 0.168994 0.711823 Mn\n0.168994 0.662949 0.711823 Mn\n0.833654 0.330958 0.209883 Fe\n0.330958 0.833654 0.209883 Fe\n0.165127 0.165127 0.709259 Fe\n0.829572 0.335902 0.599319 O\n0.523797 0.523797 0.339363 O\n0.671800 0.671800 0.100433 O\n0.991495 0.991495 0.313790 O\n0.992806 0.992806 0.814574 O\n0.335902 0.829572 0.599319 O\n0.954475 0.526631 0.339754 O\n0.526631 0.954475 0.339754 O\n0.167165 0.167165 0.098316 O\n0.833109 0.833109 0.603893 O\n0.477454 0.047545 0.836082 O\n0.047545 0.477454 0.836082 O\n0.340092 0.340092 0.600469 O\n0.660170 0.163335 0.097914 O\n0.478035 0.478035 0.832622 O\n0.163335 0.660170 0.097914 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ti",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O-Ti",
"density": 4.1861740698609,
"density_atomic": 0.08844568268214506,
"volume": 271.3529849303203,
"volume_molar": 6.808857795402282,
"formula_full": "Ti2 Mn3 Fe3 O16",
"formula_reduced": "Ti2Mn3Fe3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -194.98608678,
"energy_per_atom": -8.1244202825,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 20.9927738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.890000Z",
"spacegroup": 8
},
{
"id": "mp-630862",
"created_at": "2022-09-04T14:42:01.102830Z",
"structure_string": "Yb8 Pt8 Pb4\n1.0\n7.724716 0.000000 0.000000\n0.000000 7.724716 0.000000\n0.000000 0.000000 7.523755\nYb Pt Pb\n8 8 4\ndirect\n0.674714 0.674714 0.000000 Yb\n0.343336 0.343336 0.500000 Yb\n0.825286 0.174714 0.500000 Yb\n0.656664 0.656664 0.500000 Yb\n0.325286 0.325286 0.000000 Yb\n0.174714 0.825286 0.500000 Yb\n0.843336 0.156664 0.000000 Yb\n0.156664 0.843336 0.000000 Yb\n0.868623 0.868623 0.732866 Pt\n0.131377 0.131377 0.732866 Pt\n0.631377 0.368623 0.767134 Pt\n0.631377 0.368623 0.232866 Pt\n0.368623 0.631377 0.232866 Pt\n0.131377 0.131377 0.267134 Pt\n0.868623 0.868623 0.267134 Pt\n0.368623 0.631377 0.767134 Pt\n0.500000 0.000000 0.750000 Pb\n0.500000 0.000000 0.250000 Pb\n0.000000 0.500000 0.750000 Pb\n0.000000 0.500000 0.250000 Pb\n",
"nsites": 20,
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"elements": [
"Yb",
"Pt",
"Pb"
],
"chemical_system": "Pb-Pt-Yb",
"density": 13.95813418302107,
"density_atomic": 0.044548215071826464,
"volume": 448.95176984652204,
"volume_molar": 13.518253762334396,
"formula_full": "Yb8 Pt8 Pb4",
"formula_reduced": "Yb2Pt2Pb",
"formula_anonymous": "AB2C2",
"energy": -93.61873841000002,
"energy_per_atom": -4.680936920500001,
"energy_above_hull": null,
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"energy_uncorrected": -93.61873841000002,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.732000Z",
"spacegroup": 136
},
{
"id": "mp-13467",
"created_at": "2022-09-04T14:42:01.819090Z",
"structure_string": "Ce1 Ge2 Pd2\n1.0\n-2.154379 2.154379 5.141159\n2.154379 -2.154379 5.141159\n2.154379 2.154379 -5.141159\nCe Ge Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.619810 0.619810 0.000000 Ge\n0.380190 0.380190 0.000000 Ge\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
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"elements": [
"Ce",
"Ge",
"Pd"
],
"chemical_system": "Ce-Ge-Pd",
"density": 8.668001159337495,
"density_atomic": 0.0523847364576353,
"volume": 95.44765017656644,
"volume_molar": 11.495983691490439,
"formula_full": "Ce1 Ge2 Pd2",
"formula_reduced": "Ce(GePd)2",
"formula_anonymous": "AB2C2",
"energy": -29.487747129999995,
"energy_per_atom": -5.897549425999999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -29.487747129999995,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:40.326000Z",
"spacegroup": 139
},
{
"id": "mp-780938",
"created_at": "2022-09-04T14:42:01.847010Z",
"structure_string": "Li8 Mn2 Fe6 B8 O24\n1.0\n5.226822 0.000000 0.000000\n-2.594699 -4.537987 0.000000\n-0.646775 0.007421 -20.785766\nLi Mn Fe B O\n8 2 6 8 24\ndirect\n0.654868 0.981494 0.333207 Li\n0.671311 0.021435 0.085150 Li\n0.656182 0.975937 0.832725 Li\n0.671335 0.017570 0.582385 Li\n0.339584 0.984674 0.208994 Li\n0.352754 0.015631 0.457440 Li\n0.345626 0.985127 0.706829 Li\n0.342976 0.010779 0.959268 Li\n0.001291 0.336874 0.943141 Mn\n0.329648 0.324817 0.816776 Mn\n0.001440 0.335025 0.442415 Fe\n0.991609 0.679918 0.068625 Fe\n0.996942 0.679287 0.565408 Fe\n0.319017 0.327672 0.317699 Fe\n0.666273 0.663274 0.193657 Fe\n0.669993 0.658844 0.689843 Fe\n0.331480 0.337800 0.065091 B\n0.330841 0.335444 0.561992 B\n0.008862 0.334524 0.188545 B\n0.011549 0.336043 0.685580 B\n0.998475 0.666148 0.313257 B\n0.000408 0.659287 0.811434 B\n0.673202 0.666732 0.437576 B\n0.664439 0.665697 0.939126 B\n0.257861 0.317318 0.208584 O\n0.261744 0.321808 0.706422 O\n0.063716 0.326628 0.049809 O\n0.576310 0.603580 0.084140 O\n0.061468 0.321714 0.547191 O\n0.576617 0.600991 0.580512 O\n0.031731 0.607320 0.174698 O\n0.658024 0.923200 0.430499 O\n0.035048 0.609440 0.671219 O\n0.638241 0.914718 0.931020 O\n0.738290 0.079200 0.181732 O\n0.742929 0.080305 0.678282 O\n0.272239 0.917800 0.308025 O\n0.276295 0.904387 0.804560 O\n0.353836 0.085213 0.059091 O\n0.977684 0.399025 0.332259 O\n0.353442 0.082668 0.556528 O\n0.969431 0.391247 0.832921 O\n0.424424 0.394947 0.423608 O\n0.422852 0.388420 0.923685 O\n0.938644 0.683074 0.457552 O\n0.929453 0.688208 0.960835 O\n0.741651 0.677505 0.298491 O\n0.749167 0.681254 0.795970 O\n",
"nsites": 48,
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"elements": [
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"B",
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"density": 3.2702272919331703,
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"volume": 493.02278616754154,
"volume_molar": 6.185526283725658,
"formula_full": "Li8 Mn2 Fe6 B8 O24",
"formula_reduced": "Li4MnFe3(BO3)4",
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"energy": -370.61381162,
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"updated_at": "2021-11-28T01:35:42.595000Z",
"spacegroup": 1
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{
"id": "mp-1186966",
"created_at": "2022-09-04T14:42:01.982872Z",
"structure_string": "Sc2 Zn1 In1\n1.0\n0.000000 3.471108 3.471108\n3.471108 0.000000 3.471108\n3.471108 3.471108 0.000000\nSc Zn In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
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],
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"volume": 83.64391946588499,
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"formula_full": "Sc2 Zn1 In1",
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"energy": -18.26813815,
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"energy_uncorrected": -18.26813815,
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"updated_at": "2021-11-28T01:35:34.498000Z",
"spacegroup": 225
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{
"id": "mp-758298",
"created_at": "2022-09-04T14:42:01.118199Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n5.038310 0.000000 0.000000\n0.000000 8.127353 0.000000\n0.000000 4.962773 12.852629\nLi Ni P O\n8 4 8 28\ndirect\n0.206436 0.982905 0.670546 Li\n0.293564 0.982905 0.170546 Li\n0.733554 0.426077 0.839925 Li\n0.233554 0.573923 0.660075 Li\n0.766446 0.426077 0.339925 Li\n0.266446 0.573923 0.160075 Li\n0.706436 0.017095 0.829454 Li\n0.793564 0.017095 0.329454 Li\n0.269400 0.720166 0.866956 Ni\n0.230600 0.720166 0.366956 Ni\n0.769400 0.279834 0.633044 Ni\n0.730600 0.279834 0.133044 Ni\n0.722017 0.816929 0.694549 P\n0.726181 0.696641 0.520625 P\n0.777983 0.816929 0.194549 P\n0.226181 0.303359 0.979375 P\n0.773819 0.696641 0.020625 P\n0.222017 0.183071 0.805451 P\n0.273819 0.303359 0.479375 P\n0.277983 0.183071 0.305451 P\n0.251860 0.996509 0.804525 O\n0.248140 0.996509 0.304525 O\n0.631207 0.778804 0.917070 O\n0.771314 0.846568 0.573330 O\n0.435350 0.749288 0.717890 O\n0.930508 0.688760 0.761307 O\n0.426696 0.678419 0.508533 O\n0.868793 0.778804 0.417070 O\n0.728686 0.846568 0.073330 O\n0.361709 0.466399 0.902775 O\n0.064650 0.749288 0.217890 O\n0.569492 0.688760 0.261307 O\n0.861709 0.533601 0.597225 O\n0.073304 0.678419 0.008533 O\n0.926696 0.321581 0.991467 O\n0.138291 0.466399 0.402775 O\n0.430508 0.311240 0.738693 O\n0.935350 0.250712 0.782110 O\n0.638291 0.533601 0.097225 O\n0.271314 0.153432 0.926670 O\n0.131207 0.221196 0.582930 O\n0.573304 0.321581 0.491467 O\n0.069492 0.311240 0.238693 O\n0.564650 0.250712 0.282110 O\n0.228686 0.153432 0.426670 O\n0.368793 0.221196 0.082930 O\n0.751860 0.003491 0.695475 O\n0.748140 0.003491 0.195475 O\n",
"nsites": 48,
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"elements": [
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"formula_full": "Li8 Ni4 P8 O28",
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"spacegroup": 14
},
{
"id": "mp-1068489",
"created_at": "2022-09-04T14:42:01.124120Z",
"structure_string": "Pr2 Ni2 Sn1\n1.0\n-2.203124 2.877959 4.283692\n2.203124 -2.877959 4.283692\n2.203124 2.877959 -4.283692\nPr Ni Sn\n2 2 1\ndirect\n0.703273 0.203273 0.500000 Pr\n0.296727 0.796727 0.500000 Pr\n0.714161 0.500000 0.214161 Ni\n0.285839 0.500000 0.785839 Ni\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.915956196103847,
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"volume": 108.64300582387449,
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"formula_full": "Pr2 Ni2 Sn1",
"formula_reduced": "Pr2Ni2Sn",
"formula_anonymous": "AB2C2",
"energy": -27.6312393,
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{
"id": "mp-27386",
"created_at": "2022-09-04T14:42:01.146480Z",
"structure_string": "Tl1 Hg5 Cl11\n1.0\n7.429819 6.142946 0.000000\n-7.429819 6.142946 0.000000\n0.000000 3.196601 5.875463\nTl Hg Cl\n1 5 11\ndirect\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Hg\n0.152039 0.483298 0.683251 Hg\n0.516702 0.847961 0.316749 Hg\n0.847961 0.516702 0.316749 Hg\n0.483298 0.152039 0.683251 Hg\n0.500000 0.500000 0.500000 Cl\n0.085800 0.333994 0.066389 Cl\n0.666006 0.914200 0.933611 Cl\n0.914200 0.666006 0.933611 Cl\n0.333994 0.085800 0.066389 Cl\n0.795261 0.364647 0.695648 Cl\n0.853605 0.853605 0.384071 Cl\n0.146395 0.146395 0.615929 Cl\n0.364647 0.795261 0.695648 Cl\n0.204739 0.635353 0.304352 Cl\n0.635353 0.204739 0.304352 Cl\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Tl",
"Hg",
"Cl"
],
"chemical_system": "Cl-Hg-Tl",
"density": 4.945531792030502,
"density_atomic": 0.0316972728641306,
"volume": 536.3237421992102,
"volume_molar": 18.998923932079972,
"formula_full": "Tl1 Hg5 Cl11",
"formula_reduced": "TlHg5Cl11",
"formula_anonymous": "AB5C11",
"energy": -42.03555484,
"energy_per_atom": -2.4726796964705886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.28155484,
"band_gap": 2.7263,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011844,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.231000Z",
"spacegroup": 12
},
{
"id": "mp-1183337",
"created_at": "2022-09-04T14:42:01.147019Z",
"structure_string": "Ba3 Ac1\n1.0\n-3.035450 3.035450 6.199349\n3.035450 -3.035450 6.199349\n3.035450 3.035450 -6.199349\nBa Ac\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ac\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Ac"
],
"chemical_system": "Ac-Ba",
"density": 4.6439207259564625,
"density_atomic": 0.017506839358075295,
"volume": 228.4821330787467,
"volume_molar": 34.39878916363162,
"formula_full": "Ba3 Ac1",
"formula_reduced": "Ba3Ac",
"formula_anonymous": "AB3",
"energy": -9.42557947,
"energy_per_atom": -2.3563948675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.42557947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0438417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.226000Z",
"spacegroup": 139
},
{
"id": "mp-1194339",
"created_at": "2022-09-04T14:41:59.535452Z",
"structure_string": "Li12 Sb4 S12\n1.0\n6.846386 0.000000 0.000000\n0.000000 7.999001 0.000000\n0.000000 0.000000 10.158620\nLi Sb S\n12 4 12\ndirect\n0.540761 0.555996 0.275453 Li\n0.459239 0.444004 0.775453 Li\n0.040761 0.944004 0.775453 Li\n0.959239 0.055996 0.275453 Li\n0.154883 0.411292 0.317331 Li\n0.845117 0.588708 0.817331 Li\n0.654883 0.088708 0.817331 Li\n0.345117 0.911292 0.317331 Li\n0.125668 0.260479 0.614627 Li\n0.874332 0.739521 0.114627 Li\n0.625668 0.239521 0.114627 Li\n0.374332 0.760479 0.614627 Li\n0.605422 0.234632 0.499693 Sb\n0.394578 0.765368 0.999693 Sb\n0.105422 0.265368 0.999693 Sb\n0.894578 0.734632 0.499693 Sb\n0.805139 0.337768 0.316390 S\n0.194861 0.662232 0.816390 S\n0.305139 0.162232 0.816390 S\n0.694861 0.837768 0.316390 S\n0.362190 0.464973 0.508684 S\n0.637810 0.535027 0.008684 S\n0.862190 0.035027 0.008684 S\n0.137810 0.964973 0.508684 S\n0.796677 0.321089 0.693523 S\n0.203323 0.678911 0.193523 S\n0.296677 0.178911 0.193523 S\n0.703323 0.821089 0.693523 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.8508315191028717,
"density_atomic": 0.05032991350924516,
"volume": 556.3291896946465,
"volume_molar": 11.965331032992509,
"formula_full": "Li12 Sb4 S12",
"formula_reduced": "Li3SbS3",
"formula_anonymous": "AB3C3",
"energy": -121.87123085999998,
"energy_per_atom": -4.352543959285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.83523086,
"band_gap": 2.4016,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.863000Z",
"spacegroup": 33
}
]
}