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&page=10188",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10186",
"results": [
{
"id": "mp-35801",
"created_at": "2022-09-04T14:46:42.215997Z",
"structure_string": "U12 Ir4 Se31\n1.0\n-6.841680 6.841680 6.862099\n6.841680 -6.841680 6.862099\n6.841680 6.841680 -6.862099\nU Ir Se\n12 4 31\ndirect\n0.999067 0.295016 0.704052 U\n0.409036 0.704984 0.704052 U\n0.301483 0.301483 0.602966 U\n0.295016 0.590964 0.295948 U\n0.295016 0.999067 0.704052 U\n0.301483 0.698517 0.000000 U\n0.704984 0.000933 0.295948 U\n0.704984 0.409036 0.704052 U\n0.698517 0.698517 0.397034 U\n0.590964 0.295016 0.295948 U\n0.698517 0.301483 0.000000 U\n0.000933 0.704984 0.295948 U\n0.000000 0.500000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.000711 0.563527 0.818178 Se\n0.999289 0.817467 0.562817 Se\n0.254651 0.817467 0.818178 Se\n0.250000 0.750000 0.500000 Se\n0.234502 0.500000 0.734502 Se\n0.188181 0.188181 0.748754 Se\n0.182533 0.745349 0.181822 Se\n0.254651 0.436473 0.437183 Se\n0.188181 0.439427 0.000000 Se\n0.182533 0.000711 0.437183 Se\n0.436473 0.999289 0.181822 Se\n0.560573 0.560573 0.748754 Se\n0.563527 0.745349 0.562817 Se\n0.500000 0.765498 0.265498 Se\n0.500000 0.234502 0.734502 Se\n0.436473 0.254651 0.437183 Se\n0.439427 0.439427 0.251246 Se\n0.563527 0.000711 0.818178 Se\n0.560573 0.811819 0.000000 Se\n0.817467 0.999289 0.562817 Se\n0.500000 0.500000 0.000000 Se\n0.745349 0.563527 0.562817 Se\n0.439427 0.188181 0.000000 Se\n0.817467 0.254651 0.818178 Se\n0.811819 0.811819 0.251246 Se\n0.765498 0.500000 0.265498 Se\n0.750000 0.250000 0.500000 Se\n0.745349 0.182533 0.181822 Se\n0.811819 0.560573 0.000000 Se\n0.000711 0.182533 0.437183 Se\n0.999289 0.436473 0.181822 Se\n",
"nsites": 47,
"nelements": 3,
"elements": [
"U",
"Ir",
"Se"
],
"chemical_system": "Ir-Se-U",
"density": 7.848887413198141,
"density_atomic": 0.03658098306317856,
"volume": 1284.8205833841832,
"volume_molar": 16.46249022230823,
"formula_full": "U12 Ir4 Se31",
"formula_reduced": "U12Ir4Se31",
"formula_anonymous": "A4B12C31",
"energy": -336.67801301000003,
"energy_per_atom": -7.16336197893617,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.04601301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5912626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.084000Z",
"spacegroup": 139
},
{
"id": "mp-1209932",
"created_at": "2022-09-04T14:41:24.313763Z",
"structure_string": "Nd6 Si12 N22\n1.0\n10.136024 0.000000 0.000000\n0.000000 10.136024 0.000000\n0.000000 0.000000 4.892619\nNd Si N\n6 12 22\ndirect\n0.182585 0.682585 0.003933 Nd\n0.817415 0.317415 0.003933 Nd\n0.682585 0.817415 0.003933 Nd\n0.317415 0.182585 0.003933 Nd\n0.000000 0.000000 0.984947 Nd\n0.500000 0.500000 0.984947 Nd\n0.617267 0.117267 0.041580 Si\n0.382733 0.882733 0.041580 Si\n0.117267 0.382733 0.041580 Si\n0.882733 0.617267 0.041580 Si\n0.078866 0.209019 0.531943 Si\n0.921134 0.790981 0.531943 Si\n0.209019 0.921134 0.531943 Si\n0.421134 0.709019 0.531943 Si\n0.790981 0.078866 0.531943 Si\n0.578866 0.290981 0.531943 Si\n0.290981 0.421134 0.531943 Si\n0.709019 0.578866 0.531943 Si\n0.179605 0.079933 0.644761 N\n0.820395 0.920067 0.644761 N\n0.079933 0.820395 0.644761 N\n0.320395 0.579933 0.644761 N\n0.920067 0.179605 0.644761 N\n0.679605 0.420067 0.644761 N\n0.420067 0.320395 0.644761 N\n0.579933 0.679605 0.644761 N\n0.000000 0.500000 0.069604 N\n0.500000 0.000000 0.069604 N\n0.075624 0.229383 0.178406 N\n0.924376 0.770617 0.178406 N\n0.229383 0.924376 0.178406 N\n0.424376 0.729383 0.178406 N\n0.770617 0.075624 0.178406 N\n0.575624 0.270617 0.178406 N\n0.270617 0.424376 0.178406 N\n0.729383 0.575624 0.178406 N\n0.653270 0.153270 0.695992 N\n0.346730 0.846730 0.695992 N\n0.153270 0.346730 0.695992 N\n0.846730 0.653270 0.695992 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"Si",
"N"
],
"chemical_system": "N-Nd-Si",
"density": 4.990329503021864,
"density_atomic": 0.0795762250955505,
"volume": 502.662697959979,
"volume_molar": 7.567763804790896,
"formula_full": "Nd6 Si12 N22",
"formula_reduced": "Nd3Si6N11",
"formula_anonymous": "A3B6C11",
"energy": -336.68486873,
"energy_per_atom": -8.41712171825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.74286873000005,
"band_gap": 3.0824,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.597000Z",
"spacegroup": 100
},
{
"id": "mp-1201853",
"created_at": "2022-09-04T14:46:04.654021Z",
"structure_string": "Sr4 C12 O28\n1.0\n17.106819 0.000000 0.000000\n0.000000 6.382336 0.000000\n0.000000 5.823621 7.237096\nSr C O\n4 12 28\ndirect\n0.951048 0.853133 0.754387 Sr\n0.548952 0.853133 0.254387 Sr\n0.048952 0.146867 0.245613 Sr\n0.451048 0.146867 0.745613 Sr\n0.722127 0.051337 0.826214 C\n0.777873 0.051337 0.326214 C\n0.277873 0.948663 0.173786 C\n0.222127 0.948663 0.673786 C\n0.021846 0.495729 0.426783 C\n0.478154 0.495729 0.926783 C\n0.978154 0.504271 0.573217 C\n0.521846 0.504271 0.073217 C\n0.794620 0.606619 0.253251 C\n0.705380 0.606619 0.753251 C\n0.205380 0.393381 0.746749 C\n0.294620 0.393381 0.246749 C\n0.736568 0.530681 0.340701 O\n0.763432 0.530681 0.840701 O\n0.263432 0.469319 0.659299 O\n0.236568 0.469319 0.159299 O\n0.772685 0.082785 0.728745 O\n0.727315 0.082785 0.228745 O\n0.227315 0.917215 0.271255 O\n0.272685 0.917215 0.771255 O\n0.055109 0.598060 0.959388 O\n0.444891 0.598060 0.459388 O\n0.944891 0.401940 0.040612 O\n0.555109 0.401940 0.540612 O\n0.017181 0.273571 0.453393 O\n0.482819 0.273571 0.953393 O\n0.982819 0.726429 0.546607 O\n0.517181 0.726429 0.046607 O\n0.672248 0.016568 0.926344 O\n0.827752 0.016568 0.426344 O\n0.327752 0.983432 0.073656 O\n0.172248 0.983432 0.573656 O\n0.057941 0.702872 0.297538 O\n0.442059 0.702872 0.797538 O\n0.942059 0.297128 0.702462 O\n0.557941 0.297128 0.202462 O\n0.852158 0.683318 0.164430 O\n0.647842 0.683318 0.664430 O\n0.147842 0.316682 0.835570 O\n0.352158 0.316682 0.335570 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Sr",
"C",
"O"
],
"chemical_system": "C-O-Sr",
"density": 1.9808856447784853,
"density_atomic": 0.055685153167441985,
"volume": 790.1567562846525,
"volume_molar": 10.814625474570892,
"formula_full": "Sr4 C12 O28",
"formula_reduced": "SrC3O7",
"formula_anonymous": "AB3C7",
"energy": -336.68663784,
"energy_per_atom": -7.651969041818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.45063784,
"band_gap": 1.1056,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.336000Z",
"spacegroup": 14
},
{
"id": "mp-23780",
"created_at": "2022-09-04T14:42:49.644309Z",
"structure_string": "Na12 H4 S8 O32\n1.0\n9.785559 0.000000 0.000000\n0.000000 8.760192 0.000000\n0.000000 2.940534 8.765086\nNa H S O\n12 4 8 32\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.156031 0.113277 0.628336 Na\n0.656031 0.886723 0.871664 Na\n0.843969 0.886723 0.371664 Na\n0.343969 0.113277 0.128336 Na\n0.495675 0.240572 0.724973 Na\n0.995675 0.759428 0.775027 Na\n0.504325 0.759428 0.275027 Na\n0.004325 0.240572 0.224973 Na\n0.263548 0.604632 0.382802 H\n0.763548 0.395368 0.117198 H\n0.736452 0.395368 0.617198 H\n0.236452 0.604632 0.882802 H\n0.180065 0.865213 0.404549 S\n0.680065 0.134787 0.095451 S\n0.819935 0.134787 0.595451 S\n0.319935 0.865213 0.904549 S\n0.308368 0.360850 0.357992 S\n0.808368 0.639150 0.142008 S\n0.691632 0.639150 0.642008 S\n0.191632 0.360850 0.857992 S\n0.093613 0.963845 0.276179 O\n0.593613 0.036155 0.223821 O\n0.906387 0.036155 0.723821 O\n0.406387 0.963845 0.776179 O\n0.163727 0.689621 0.416759 O\n0.663727 0.310379 0.083241 O\n0.836273 0.310379 0.583241 O\n0.336273 0.689621 0.916759 O\n0.134491 0.884976 0.549728 O\n0.634491 0.115024 0.950272 O\n0.865509 0.115024 0.450272 O\n0.365509 0.884976 0.049728 O\n0.326469 0.909944 0.373497 O\n0.826469 0.090056 0.126503 O\n0.673531 0.090056 0.626503 O\n0.173531 0.909944 0.873497 O\n0.151793 0.533788 0.855518 O\n0.651793 0.466212 0.644482 O\n0.848207 0.466212 0.144482 O\n0.348207 0.533788 0.355518 O\n0.124707 0.245842 0.992264 O\n0.624707 0.754158 0.507736 O\n0.875293 0.754158 0.007736 O\n0.375293 0.245842 0.492264 O\n0.342520 0.346112 0.873818 O\n0.842520 0.653888 0.626182 O\n0.657480 0.653888 0.126182 O\n0.157480 0.346112 0.373818 O\n0.142394 0.342679 0.714715 O\n0.642394 0.657321 0.785285 O\n0.857606 0.657321 0.285285 O\n0.357606 0.342679 0.214715 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-S",
"density": 2.31699298828872,
"density_atomic": 0.07453025047765426,
"volume": 751.3727599344373,
"volume_molar": 8.080129506347983,
"formula_full": "Na12 H4 S8 O32",
"formula_reduced": "Na3H(SO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -336.71017139,
"energy_per_atom": -6.012681631964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.72617139,
"band_gap": 5.1855,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022364,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.874000Z",
"spacegroup": 14
},
{
"id": "mp-759917",
"created_at": "2022-09-04T14:48:16.453953Z",
"structure_string": "Li9 Mn4 B8 O24\n1.0\n5.213710 0.000000 0.000000\n0.152958 8.797394 0.000000\n0.622193 0.146759 9.695655\nLi Mn B O\n9 4 8 24\ndirect\n0.865808 0.016691 0.681162 Li\n0.704834 0.534484 0.384565 Li\n0.899324 0.055508 0.145370 Li\n0.820994 0.349454 0.618933 Li\n0.627012 0.571206 0.837501 Li\n0.330035 0.472932 0.607686 Li\n0.383365 0.433984 0.157362 Li\n0.221828 0.968026 0.888264 Li\n0.192523 0.686510 0.372113 Li\n0.118313 0.298365 0.876951 Mn\n0.609236 0.205293 0.376177 Mn\n0.385305 0.795695 0.623027 Mn\n0.894741 0.709702 0.120972 Mn\n0.848730 0.678363 0.610375 B\n0.846738 0.367860 0.138645 B\n0.677998 0.213317 0.885142 B\n0.681919 0.863923 0.363776 B\n0.330247 0.149642 0.638251 B\n0.338422 0.789647 0.114216 B\n0.158453 0.636521 0.866351 B\n0.171113 0.294611 0.385595 B\n0.918319 0.659706 0.930356 O\n0.917282 0.333878 0.405961 O\n0.890566 0.114936 0.894057 O\n0.764915 0.360629 0.855477 O\n0.854050 0.746784 0.317903 O\n0.760918 0.010689 0.341666 O\n0.681047 0.558984 0.605308 O\n0.752573 0.820470 0.646136 O\n0.750329 0.512030 0.166846 O\n0.682153 0.249544 0.179828 O\n0.578886 0.179190 0.577802 O\n0.586993 0.829540 0.101484 O\n0.428131 0.172658 0.895594 O\n0.452717 0.817174 0.426217 O\n0.267047 0.493382 0.843291 O\n0.314183 0.754513 0.820699 O\n0.264510 0.149649 0.360756 O\n0.237712 0.010198 0.665008 O\n0.372698 0.399133 0.390576 O\n0.171884 0.277573 0.675774 O\n0.247040 0.645000 0.154309 O\n0.129830 0.884973 0.086510 O\n0.109561 0.654663 0.579054 O\n0.083933 0.333267 0.073843 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.810541059843487,
"density_atomic": 0.1011892661988936,
"volume": 444.71120001552134,
"volume_molar": 5.951363208982186,
"formula_full": "Li9 Mn4 B8 O24",
"formula_reduced": "Li9Mn4(BO3)8",
"formula_anonymous": "A4B8C9D24",
"energy": -336.71931016,
"energy_per_atom": -7.482651336888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.55931016,
"band_gap": 0.6737,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9842068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.045000Z",
"spacegroup": 1
},
{
"id": "mp-1229091",
"created_at": "2022-09-04T14:43:57.050885Z",
"structure_string": "Fe4 P4 H12 C4 O26\n1.0\n-4.704111 0.000000 1.560955\n0.066371 0.000000 -7.488963\n0.000000 -17.856865 0.000000\nFe P H C O\n4 4 12 4 26\ndirect\n0.922079 0.935496 0.153038 Fe\n0.077921 0.564504 0.653038 Fe\n0.078551 0.064411 0.847345 Fe\n0.921449 0.435589 0.347345 Fe\n0.281780 0.644110 0.188872 P\n0.718220 0.855890 0.688872 P\n0.718605 0.357007 0.811991 P\n0.281395 0.142993 0.311991 P\n0.687396 0.192970 0.201657 H\n0.312604 0.307030 0.701657 H\n0.297937 0.801923 0.800371 H\n0.702063 0.698077 0.300371 H\n0.640798 0.181468 0.113158 H\n0.359202 0.318532 0.613158 H\n0.408470 0.845736 0.883553 H\n0.591530 0.654264 0.383553 H\n0.305368 0.499317 0.142049 H\n0.694632 0.000683 0.642049 H\n0.691675 0.500338 0.859006 H\n0.308325 0.999662 0.359006 H\n0.149837 0.072043 0.007197 C\n0.850163 0.427957 0.507197 C\n0.847602 0.929526 0.993573 C\n0.152398 0.570474 0.493573 C\n0.138774 0.051240 0.239614 O\n0.861226 0.448760 0.739614 O\n0.862508 0.945397 0.761622 O\n0.137492 0.554603 0.261622 O\n0.764657 0.164328 0.153524 O\n0.235343 0.335672 0.653524 O\n0.244150 0.836076 0.850616 O\n0.755850 0.663924 0.350616 O\n0.707600 0.854889 0.050742 O\n0.292400 0.645111 0.550742 O\n0.291879 0.146360 0.949962 O\n0.708121 0.353640 0.449962 O\n0.228389 0.102080 0.074608 O\n0.771611 0.397920 0.574608 O\n0.767294 0.902401 0.925885 O\n0.232706 0.597599 0.425885 O\n0.587554 0.772682 0.209062 O\n0.412446 0.727318 0.709062 O\n0.414148 0.225862 0.791670 O\n0.585852 0.274138 0.291670 O\n0.106494 0.741565 0.143911 O\n0.893506 0.758435 0.643911 O\n0.895121 0.259552 0.856699 O\n0.104879 0.240448 0.356699 O\n0.758039 0.384623 0.017975 O\n0.241961 0.115377 0.517975 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Fe",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-O-P",
"density": 2.1798833877853534,
"density_atomic": 0.0797158368816822,
"volume": 627.2279380847777,
"volume_molar": 7.554509863502193,
"formula_full": "Fe4 P4 H12 C4 O26",
"formula_reduced": "Fe2P2H6C2O13",
"formula_anonymous": "A2B2C2D6E13",
"energy": -336.72287500000004,
"energy_per_atom": -6.734457500000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.836875,
"band_gap": 1.0491,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.011008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.594000Z",
"spacegroup": 4
},
{
"id": "mp-1041467",
"created_at": "2022-09-04T14:48:23.618196Z",
"structure_string": "Ca4 Fe8 Cu8 O32\n1.0\n8.666019 0.000000 0.000000\n0.000000 6.500907 0.000000\n0.000000 0.831072 12.130158\nCa Fe Cu O\n4 8 8 32\ndirect\n0.169356 0.152811 0.024017 Ca\n0.830644 0.847189 0.975983 Ca\n0.669356 0.847189 0.475983 Ca\n0.330644 0.152811 0.524017 Ca\n0.463159 0.086880 0.830506 Fe\n0.036841 0.086880 0.330506 Fe\n0.101292 0.600488 0.134920 Fe\n0.963159 0.913120 0.669494 Fe\n0.898708 0.399512 0.865080 Fe\n0.601292 0.399512 0.365080 Fe\n0.398708 0.600488 0.634920 Fe\n0.536841 0.913120 0.169494 Fe\n0.194448 0.734408 0.880299 Cu\n0.040938 0.397706 0.638586 Cu\n0.959062 0.602294 0.361414 Cu\n0.805552 0.265592 0.119701 Cu\n0.305552 0.734408 0.380299 Cu\n0.459062 0.397706 0.138586 Cu\n0.694448 0.265592 0.619701 Cu\n0.540938 0.602294 0.861414 Cu\n0.224982 0.002349 0.376068 O\n0.994286 0.670921 0.609715 O\n0.597118 0.196997 0.483709 O\n0.097118 0.803003 0.016291 O\n0.275018 0.002349 0.876068 O\n0.775018 0.997651 0.623932 O\n0.089555 0.122032 0.625100 O\n0.895040 0.524839 0.122127 O\n0.604960 0.524839 0.622127 O\n0.860138 0.335404 0.714656 O\n0.360138 0.664596 0.785344 O\n0.104960 0.475161 0.877873 O\n0.910445 0.877968 0.374900 O\n0.512006 0.858117 0.309659 O\n0.236216 0.445516 0.591203 O\n0.263784 0.445516 0.091203 O\n0.012006 0.141883 0.190341 O\n0.395040 0.475161 0.377873 O\n0.487994 0.141883 0.690341 O\n0.402882 0.803003 0.516291 O\n0.505714 0.670921 0.109715 O\n0.139862 0.664596 0.285344 O\n0.724982 0.997651 0.123932 O\n0.410445 0.122032 0.125100 O\n0.902882 0.196997 0.983709 O\n0.736216 0.554484 0.908797 O\n0.005714 0.329079 0.390285 O\n0.494286 0.329079 0.890285 O\n0.589555 0.877968 0.874900 O\n0.763784 0.554484 0.408797 O\n0.639862 0.335404 0.214656 O\n0.987994 0.858117 0.809659 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-Fe-O",
"density": 3.9544757077663895,
"density_atomic": 0.07609275279784908,
"volume": 683.3765120595018,
"volume_molar": 7.914210668654149,
"formula_full": "Ca4 Fe8 Cu8 O32",
"formula_reduced": "CaFe2(CuO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -336.74082733,
"energy_per_atom": -6.475785140961539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.70882733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0023835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:31.886000Z",
"spacegroup": 14
},
{
"id": "mp-531949",
"created_at": "2022-09-04T14:41:54.642281Z",
"structure_string": "Li23 Mn20 As20\n1.0\n4.436722 0.000000 0.000000\n0.000000 4.436722 0.000000\n0.000000 0.000000 55.408413\nLi Mn As\n23 20 20\ndirect\n0.000000 0.500000 0.050441 Li\n0.000000 0.500000 0.149981 Li\n0.000000 0.500000 0.249952 Li\n0.000000 0.500000 0.449967 Li\n0.000000 0.500000 0.649080 Li\n0.000000 0.500000 0.750026 Li\n0.000000 0.500000 0.850975 Li\n0.000000 0.000000 0.826041 Li\n0.500000 0.000000 0.050441 Li\n0.500000 0.000000 0.249952 Li\n0.500000 0.000000 0.149981 Li\n0.500000 0.000000 0.350024 Li\n0.500000 0.000000 0.550011 Li\n0.500000 0.000000 0.449967 Li\n0.500000 0.000000 0.750026 Li\n0.500000 0.000000 0.649080 Li\n0.500000 0.500000 0.673993 Li\n0.500000 0.000000 0.850975 Li\n0.500000 0.000000 0.948833 Li\n0.500000 0.500000 0.973773 Li\n0.000000 0.500000 0.350024 Li\n0.000000 0.500000 0.550011 Li\n0.000000 0.500000 0.948833 Li\n0.000000 0.500000 0.001272 Mn\n0.000000 0.500000 0.100059 Mn\n0.000000 0.500000 0.199978 Mn\n0.000000 0.500000 0.300065 Mn\n0.000000 0.500000 0.399996 Mn\n0.000000 0.500000 0.499960 Mn\n0.000000 0.500000 0.599728 Mn\n0.000000 0.500000 0.798752 Mn\n0.000000 0.500000 0.899929 Mn\n0.500000 0.000000 0.001272 Mn\n0.500000 0.000000 0.199978 Mn\n0.500000 0.000000 0.100059 Mn\n0.500000 0.000000 0.399996 Mn\n0.500000 0.000000 0.300065 Mn\n0.500000 0.000000 0.499960 Mn\n0.500000 0.000000 0.701300 Mn\n0.500000 0.000000 0.599728 Mn\n0.500000 0.000000 0.899929 Mn\n0.500000 0.000000 0.798752 Mn\n0.000000 0.500000 0.701300 Mn\n0.000000 0.000000 0.077469 As\n0.000000 0.000000 0.177035 As\n0.000000 0.000000 0.277070 As\n0.000000 0.000000 0.576956 As\n0.000000 0.000000 0.775382 As\n0.000000 0.000000 0.876768 As\n0.500000 0.500000 0.024884 As\n0.500000 0.500000 0.122679 As\n0.500000 0.500000 0.222953 As\n0.500000 0.500000 0.422911 As\n0.500000 0.500000 0.322945 As\n0.500000 0.500000 0.522906 As\n0.500000 0.500000 0.623020 As\n0.500000 0.500000 0.823172 As\n0.500000 0.500000 0.923111 As\n0.500000 0.500000 0.724712 As\n0.000000 0.000000 0.377070 As\n0.000000 0.000000 0.477077 As\n0.000000 0.000000 0.676790 As\n0.000000 0.000000 0.976623 As\n",
"nsites": 63,
"nelements": 3,
"elements": [
"Li",
"Mn",
"As"
],
"chemical_system": "As-Li-Mn",
"density": 4.197201963856115,
"density_atomic": 0.05776175814792478,
"volume": 1090.6870223489452,
"volume_molar": 10.425826624905737,
"formula_full": "Li23 Mn20 As20",
"formula_reduced": "Li23(MnAs)20",
"formula_anonymous": "A20B20C23",
"energy": -336.74417552,
"energy_per_atom": -5.345145643174603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.74417552,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 81.0891073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.367000Z",
"spacegroup": 99
},
{
"id": "mp-560012",
"created_at": "2022-09-04T14:46:24.718741Z",
"structure_string": "Fe4 P8 Pb4 O28\n1.0\n8.447614 0.000000 0.000000\n0.000000 5.462596 0.000000\n0.000000 5.300084 13.018813\nFe P Pb O\n4 8 4 28\ndirect\n0.349917 0.925537 0.894267 Fe\n0.849917 0.074463 0.605733 Fe\n0.650083 0.074463 0.105733 Fe\n0.150083 0.925537 0.394267 Fe\n0.539267 0.914577 0.335966 P\n0.300285 0.296245 0.018276 P\n0.199715 0.296245 0.518276 P\n0.460733 0.085423 0.664034 P\n0.960733 0.914577 0.835966 P\n0.699715 0.703755 0.981724 P\n0.039267 0.085423 0.164034 P\n0.800285 0.703755 0.481724 P\n0.675312 0.434048 0.778369 Pb\n0.824688 0.434048 0.278369 Pb\n0.324688 0.565952 0.221631 Pb\n0.175312 0.565952 0.721631 Pb\n0.563355 0.214411 0.298259 O\n0.595825 0.921102 0.904254 O\n0.121226 0.205920 0.234490 O\n0.095825 0.078898 0.595746 O\n0.864891 0.166377 0.151047 O\n0.063355 0.785589 0.201741 O\n0.635109 0.166377 0.651047 O\n0.621226 0.794080 0.265510 O\n0.904175 0.921102 0.404254 O\n0.364891 0.833623 0.348953 O\n0.117157 0.215705 0.050998 O\n0.671413 0.432991 0.975146 O\n0.188458 0.294535 0.409432 O\n0.617157 0.784295 0.449002 O\n0.436645 0.785589 0.701741 O\n0.878774 0.794080 0.765510 O\n0.811542 0.705465 0.590568 O\n0.378774 0.205920 0.734490 O\n0.828587 0.432991 0.475146 O\n0.171413 0.567009 0.524854 O\n0.936645 0.214411 0.798259 O\n0.882843 0.784295 0.949002 O\n0.404175 0.078898 0.095746 O\n0.328587 0.567009 0.024854 O\n0.688458 0.705465 0.090568 O\n0.311542 0.294535 0.909432 O\n0.382843 0.215705 0.550998 O\n0.135109 0.833623 0.848953 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Fe",
"P",
"Pb",
"O"
],
"chemical_system": "Fe-O-P-Pb",
"density": 4.831415512171838,
"density_atomic": 0.07323996767437926,
"volume": 600.7648746599875,
"volume_molar": 8.222478724695915,
"formula_full": "Fe4 P8 Pb4 O28",
"formula_reduced": "FeP2PbO7",
"formula_anonymous": "ABC2D7",
"energy": -336.74991333,
"energy_per_atom": -7.653407121136365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.48991333,
"band_gap": 4.1688,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9996542,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.755000Z",
"spacegroup": 14
},
{
"id": "mp-886210",
"created_at": "2022-09-04T14:47:26.952532Z",
"structure_string": "Li5 Ni6 P8 O28\n1.0\n6.335058 0.000000 0.000000\n-0.400757 8.393567 0.000000\n-0.080113 -3.083285 9.573899\nLi Ni P O\n5 6 8 28\ndirect\n0.018749 0.165097 0.608792 Li\n0.094764 0.608133 0.123422 Li\n0.500000 0.500000 0.500000 Li\n0.905236 0.391867 0.876578 Li\n0.981251 0.834903 0.391208 Li\n0.000000 0.500000 0.500000 Ni\n0.307405 0.887780 0.640999 Ni\n0.356270 0.882991 0.061060 Ni\n0.500000 0.500000 0.000000 Ni\n0.643730 0.117009 0.938940 Ni\n0.692595 0.112220 0.359001 Ni\n0.151841 0.205896 0.016171 P\n0.188191 0.178497 0.309518 P\n0.265413 0.541027 0.741313 P\n0.475857 0.755887 0.320426 P\n0.524143 0.244113 0.679574 P\n0.734587 0.458973 0.258687 P\n0.811809 0.821503 0.690482 P\n0.848159 0.794104 0.983829 P\n0.045013 0.838827 0.078062 O\n0.017014 0.083948 0.368981 O\n0.072800 0.423467 0.731066 O\n0.079304 0.199881 0.168025 O\n0.223422 0.386359 0.026206 O\n0.245078 0.351422 0.407824 O\n0.258330 0.650803 0.644245 O\n0.301211 0.809774 0.424789 O\n0.342541 0.636615 0.890938 O\n0.324881 0.128980 0.651295 O\n0.326532 0.077966 0.969546 O\n0.393856 0.709655 0.166328 O\n0.386227 0.076195 0.260206 O\n0.458984 0.422852 0.668690 O\n0.541016 0.577148 0.331310 O\n0.613773 0.923805 0.739794 O\n0.606144 0.290345 0.833672 O\n0.673468 0.922034 0.030454 O\n0.675119 0.871020 0.348705 O\n0.657459 0.363385 0.109062 O\n0.698789 0.190226 0.575211 O\n0.741670 0.349197 0.355755 O\n0.754922 0.648578 0.592176 O\n0.776578 0.613641 0.973794 O\n0.920696 0.800119 0.831975 O\n0.927200 0.576533 0.268934 O\n0.982986 0.916052 0.631019 O\n0.954987 0.161173 0.921938 O\n",
"nsites": 47,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.53139782163271,
"density_atomic": 0.09232341480362208,
"volume": 509.0799565849256,
"volume_molar": 6.522874801381086,
"formula_full": "Li5 Ni6 P8 O28",
"formula_reduced": "Li5Ni6(P2O7)4",
"formula_anonymous": "A5B6C8D28",
"energy": -336.76012851,
"energy_per_atom": -7.165109117234043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.27812851,
"band_gap": 0.9115000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9607432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.923000Z",
"spacegroup": 2
},
{
"id": "mp-680181",
"created_at": "2022-09-04T14:39:43.984956Z",
"structure_string": "Bi16 Pb16 S40\n1.0\n4.087030 0.000000 0.000000\n0.000000 19.676378 0.000000\n0.000000 0.000000 24.464158\nBi Pb S\n16 16 40\ndirect\n0.250000 0.094906 0.300997 Bi\n0.250000 0.983026 0.153004 Bi\n0.750000 0.483026 0.346996 Bi\n0.750000 0.186714 0.170015 Bi\n0.750000 0.594906 0.199003 Bi\n0.750000 0.097238 0.008152 Bi\n0.250000 0.902762 0.991848 Bi\n0.250000 0.813286 0.829985 Bi\n0.750000 0.402762 0.508152 Bi\n0.250000 0.597238 0.491848 Bi\n0.750000 0.313286 0.670015 Bi\n0.250000 0.516974 0.653004 Bi\n0.750000 0.905094 0.699003 Bi\n0.250000 0.405094 0.800997 Bi\n0.250000 0.686714 0.329985 Bi\n0.750000 0.016974 0.846996 Bi\n0.750000 0.608806 0.798898 Pb\n0.750000 0.794932 0.130158 Pb\n0.750000 0.705068 0.630158 Pb\n0.250000 0.108806 0.701102 Pb\n0.750000 0.891194 0.298898 Pb\n0.250000 0.966181 0.564566 Pb\n0.750000 0.717766 0.959419 Pb\n0.250000 0.533819 0.064566 Pb\n0.250000 0.282234 0.040581 Pb\n0.750000 0.466181 0.935434 Pb\n0.750000 0.782234 0.459419 Pb\n0.250000 0.217766 0.540581 Pb\n0.250000 0.205068 0.869842 Pb\n0.750000 0.033819 0.435434 Pb\n0.250000 0.391194 0.201102 Pb\n0.250000 0.294932 0.369842 Pb\n0.750000 0.877291 0.915493 S\n0.250000 0.439494 0.425509 S\n0.750000 0.910153 0.501115 S\n0.750000 0.306527 0.125359 S\n0.750000 0.137875 0.801280 S\n0.250000 0.969288 0.778206 S\n0.250000 0.637875 0.698720 S\n0.750000 0.589847 0.001115 S\n0.750000 0.193473 0.625359 S\n0.250000 0.693473 0.874641 S\n0.250000 0.845230 0.643254 S\n0.250000 0.410153 0.998885 S\n0.250000 0.654770 0.143254 S\n0.750000 0.469288 0.721794 S\n0.250000 0.222956 0.235122 S\n0.750000 0.026878 0.649332 S\n0.250000 0.973122 0.350668 S\n0.750000 0.473122 0.149332 S\n0.250000 0.122709 0.084507 S\n0.750000 0.362125 0.301280 S\n0.250000 0.526878 0.850668 S\n0.750000 0.216157 0.963569 S\n0.250000 0.530712 0.278206 S\n0.750000 0.722956 0.264878 S\n0.750000 0.777044 0.764878 S\n0.250000 0.806527 0.374641 S\n0.250000 0.716157 0.536431 S\n0.250000 0.060506 0.925509 S\n0.750000 0.030712 0.221794 S\n0.750000 0.560506 0.574491 S\n0.750000 0.939494 0.074491 S\n0.750000 0.622709 0.415493 S\n0.250000 0.862125 0.198720 S\n0.750000 0.283843 0.463569 S\n0.250000 0.089847 0.498885 S\n0.250000 0.277044 0.735122 S\n0.250000 0.783843 0.036431 S\n0.750000 0.154770 0.356746 S\n0.250000 0.377291 0.584507 S\n0.750000 0.345230 0.856746 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Bi",
"Pb",
"S"
],
"chemical_system": "Bi-Pb-S",
"density": 6.702975597333937,
"density_atomic": 0.036597316406405525,
"volume": 1967.3573657821,
"volume_molar": 16.455143030503628,
"formula_full": "Bi16 Pb16 S40",
"formula_reduced": "Bi2Pb2S5",
"formula_anonymous": "A2B2C5",
"energy": -336.77042188,
"energy_per_atom": -4.677366970555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.65042188,
"band_gap": 0.6956999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0349327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.876000Z",
"spacegroup": 62
},
{
"id": "mp-1351760",
"created_at": "2022-09-04T14:42:03.603453Z",
"structure_string": "Li8 Ni12 Sn4 O32\n1.0\n8.415347 0.000000 0.000000\n0.000000 8.415347 0.000000\n0.000000 0.000000 8.134673\nLi Ni Sn O\n8 12 4 32\ndirect\n0.999835 0.751020 0.622565 Li\n0.248980 0.000165 0.877435 Li\n0.751020 0.999835 0.377435 Li\n0.000165 0.248980 0.122565 Li\n0.500165 0.251020 0.627435 Li\n0.251020 0.500165 0.372565 Li\n0.748980 0.499835 0.872565 Li\n0.499835 0.748980 0.127435 Li\n0.130491 0.869509 0.250000 Ni\n0.379556 0.874879 0.490257 Ni\n0.625121 0.879556 0.740257 Ni\n0.374879 0.120444 0.240257 Ni\n0.620444 0.125121 0.990257 Ni\n0.869509 0.130491 0.750000 Ni\n0.369509 0.369509 0.000000 Ni\n0.120444 0.374879 0.759743 Ni\n0.874879 0.379556 0.509743 Ni\n0.125121 0.620444 0.009743 Ni\n0.879556 0.625121 0.259743 Ni\n0.630491 0.630491 0.500000 Ni\n0.873066 0.873066 0.000000 Sn\n0.126934 0.126934 0.500000 Sn\n0.626934 0.373066 0.250000 Sn\n0.373066 0.626934 0.750000 Sn\n0.121753 0.854948 0.019940 O\n0.904278 0.867149 0.252316 O\n0.615391 0.857694 0.510084 O\n0.145052 0.878247 0.480060 O\n0.381737 0.871986 0.722645 O\n0.357694 0.884609 0.260084 O\n0.628014 0.881737 0.972645 O\n0.867149 0.904278 0.747684 O\n0.132851 0.095722 0.247684 O\n0.371986 0.118263 0.472645 O\n0.642306 0.115391 0.760084 O\n0.618263 0.128014 0.222645 O\n0.854948 0.121753 0.980060 O\n0.384609 0.142306 0.010084 O\n0.095722 0.132851 0.752316 O\n0.878247 0.145052 0.519940 O\n0.378247 0.354948 0.230060 O\n0.595722 0.367149 0.997684 O\n0.884609 0.357694 0.739916 O\n0.354948 0.378247 0.769940 O\n0.118263 0.371986 0.527355 O\n0.142306 0.384609 0.989916 O\n0.871986 0.381737 0.277355 O\n0.632851 0.404278 0.502316 O\n0.367149 0.595722 0.002316 O\n0.128014 0.618263 0.777355 O\n0.857694 0.615391 0.489916 O\n0.881737 0.628014 0.027355 O\n0.645052 0.621753 0.269940 O\n0.115391 0.642306 0.239916 O\n0.404278 0.632851 0.497684 O\n0.621753 0.645052 0.730060 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 5.034724401150736,
"density_atomic": 0.09720841688392598,
"volume": 576.0818023285796,
"volume_molar": 6.195081612316431,
"formula_full": "Li8 Ni12 Sn4 O32",
"formula_reduced": "Li2Ni3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -336.7832643,
"energy_per_atom": -6.0139868624999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.3072643,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0995443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.188000Z",
"spacegroup": 92
}
]
}