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=is_stable&page=1716",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=1714",
"results": [
{
"id": "mp-698762",
"created_at": "2022-09-04T14:43:14.709891Z",
"structure_string": "Ta12 Mn24 O54\n1.0\n4.813064 0.128429 3.561209\n1.823609 4.481995 3.580039\n1.791428 1.472519 54.922546\nTa Mn O\n12 24 54\ndirect\n0.034715 0.029133 0.002166 Ta\n0.020366 0.028645 0.114408 Ta\n0.225763 0.232574 0.134410 Ta\n0.222486 0.216388 0.246908 Ta\n0.217821 0.246047 0.356647 Ta\n0.223410 0.205245 0.470755 Ta\n0.517003 0.533737 0.392084 Ta\n0.222110 0.216192 0.580342 Ta\n0.219905 0.246430 0.690075 Ta\n0.222048 0.203401 0.804393 Ta\n0.514181 0.532592 0.725622 Ta\n0.221891 0.209616 0.914144 Ta\n0.244758 0.231140 0.022891 Mn\n0.561062 0.538672 0.049026 Mn\n0.023120 0.008165 0.224879 Mn\n0.740410 0.739085 0.078829 Mn\n0.509910 0.504992 0.169780 Mn\n0.019390 0.031405 0.332994 Mn\n0.717629 0.706388 0.195876 Mn\n0.531904 0.515638 0.277664 Mn\n0.016242 0.997105 0.449752 Mn\n0.741439 0.722112 0.300275 Mn\n0.023002 0.015775 0.557838 Mn\n0.724734 0.732163 0.416142 Mn\n0.507706 0.505435 0.503588 Mn\n0.024764 0.030959 0.666072 Mn\n0.718629 0.719459 0.527249 Mn\n0.533357 0.517010 0.609768 Mn\n0.014295 0.994070 0.783547 Mn\n0.747047 0.718768 0.632478 Mn\n0.019820 0.016963 0.891497 Mn\n0.724286 0.735326 0.748883 Mn\n0.511474 0.504323 0.836674 Mn\n0.718213 0.714338 0.861718 Mn\n0.501140 0.521887 0.947059 Mn\n0.726388 0.745585 0.967072 Mn\n0.135104 0.399391 0.094984 O\n0.400760 0.855480 0.011800 O\n0.837443 0.123958 0.045422 O\n0.263554 0.637460 0.108699 O\n0.668053 0.907962 0.034083 O\n0.109037 0.408412 0.206453 O\n0.935472 0.285933 0.075877 O\n0.402140 0.847025 0.125376 O\n0.847865 0.118747 0.154697 O\n0.342071 0.578906 0.215393 O\n0.612961 0.984201 0.141878 O\n0.133387 0.396574 0.318321 O\n0.964225 0.308693 0.174357 O\n0.416232 0.850188 0.235569 O\n0.851889 0.102059 0.271291 O\n0.337321 0.582906 0.330493 O\n0.575364 0.958359 0.259450 O\n0.157745 0.430463 0.421750 O\n0.962426 0.337420 0.286269 O\n0.386466 0.824115 0.354476 O\n0.793861 0.180518 0.379938 O\n0.355094 0.575141 0.435589 O\n0.574715 0.943415 0.371766 O\n0.103425 0.419150 0.539933 O\n0.931657 0.360191 0.396318 O\n0.413952 0.847810 0.457025 O\n0.855247 0.132263 0.487703 O\n0.338512 0.574149 0.550402 O\n0.583771 0.950935 0.480505 O\n0.139337 0.396566 0.651451 O\n0.977951 0.326598 0.507041 O\n0.419175 0.859084 0.567564 O\n0.853025 0.099891 0.604494 O\n0.339129 0.581527 0.664496 O\n0.576654 0.952359 0.592974 O\n0.155127 0.430568 0.755274 O\n0.959799 0.331649 0.620301 O\n0.384711 0.824433 0.688148 O\n0.793935 0.183060 0.713000 O\n0.354082 0.572761 0.769203 O\n0.574691 0.942014 0.705383 O\n0.115156 0.418260 0.872214 O\n0.929931 0.361527 0.729617 O\n0.417370 0.849639 0.789885 O\n0.856558 0.127434 0.821262 O\n0.325838 0.570171 0.886374 O\n0.577803 0.947585 0.814951 O\n0.102421 0.415741 0.981978 O\n0.971363 0.328698 0.840554 O\n0.415738 0.860396 0.901537 O\n0.841380 0.135100 0.935807 O\n0.287882 0.657054 0.993809 O\n0.588371 0.945014 0.925653 O\n0.967507 0.271385 0.959607 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ta",
"density": 6.407343391617235,
"density_atomic": 0.07976225556313703,
"volume": 1128.3532463391678,
"volume_molar": 7.550113418286025,
"formula_full": "Ta12 Mn24 O54",
"formula_reduced": "Ta2Mn4O9",
"formula_anonymous": "A2B4C9",
"energy": -852.82449923,
"energy_per_atom": -9.475827769222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -775.6944992300001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 119.8642461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.263000Z",
"spacegroup": 1
},
{
"id": "mp-616240",
"created_at": "2022-09-04T14:43:14.716712Z",
"structure_string": "K4 Pt2 C8 S8 N8\n1.0\n15.271736 0.000000 0.000000\n0.000000 4.471180 0.000000\n0.000000 2.510861 11.206631\nK Pt C S N\n4 2 8 8 8\ndirect\n0.811543 0.655041 0.961315 K\n0.188457 0.344959 0.038685 K\n0.688457 0.655041 0.461315 K\n0.311543 0.344959 0.538685 K\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.655636 0.221120 0.211714 C\n0.155636 0.778880 0.288286 C\n0.844364 0.221120 0.711714 C\n0.922415 0.010350 0.224612 C\n0.344364 0.778880 0.788286 C\n0.577585 0.010350 0.724612 C\n0.077585 0.989650 0.775388 C\n0.422415 0.989650 0.275388 C\n0.660449 0.160283 0.076737 S\n0.160449 0.839717 0.423263 S\n0.839551 0.160283 0.576737 S\n0.906816 0.823816 0.356097 S\n0.406816 0.176184 0.143903 S\n0.593184 0.823816 0.856097 S\n0.093184 0.176184 0.643903 S\n0.339551 0.839717 0.923263 S\n0.652938 0.262958 0.310552 N\n0.065236 0.857270 0.878291 N\n0.434764 0.857270 0.378291 N\n0.934764 0.142730 0.121709 N\n0.565236 0.142730 0.621709 N\n0.152938 0.737042 0.189448 N\n0.847062 0.262958 0.810552 N\n0.347062 0.737042 0.689448 N\n",
"nsites": 30,
"nelements": 5,
"elements": [
"K",
"Pt",
"C",
"S",
"N"
],
"chemical_system": "C-K-N-Pt-S",
"density": 2.1943671124677318,
"density_atomic": 0.039204473035637476,
"volume": 765.2188048218256,
"volume_molar": 15.360851182786668,
"formula_full": "K4 Pt2 C8 S8 N8",
"formula_reduced": "K2PtC4(SN)4",
"formula_anonymous": "AB2C4D4E4",
"energy": -193.95401366,
"energy_per_atom": -6.465133788666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.04201366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0041457,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.426000Z",
"spacegroup": 14
},
{
"id": "mp-1046840",
"created_at": "2022-09-04T14:43:14.437964Z",
"structure_string": "Nb4 Zn4 Cu2 O16\n1.0\n3.011520 9.667415 0.000000\n-3.011520 9.667415 0.000000\n0.000000 0.171599 5.228699\nNb Zn Cu O\n4 4 2 16\ndirect\n0.048824 0.721969 0.732314 Nb\n0.278031 0.951176 0.767686 Nb\n0.951176 0.278031 0.267686 Nb\n0.721969 0.048824 0.232314 Nb\n0.875319 0.566425 0.755510 Zn\n0.433575 0.124681 0.744490 Zn\n0.124681 0.433575 0.244490 Zn\n0.566425 0.875319 0.255510 Zn\n0.649572 0.350428 0.750000 Cu\n0.350428 0.649572 0.250000 Cu\n0.047773 0.809124 0.065541 O\n0.190876 0.952227 0.434459 O\n0.952227 0.190876 0.934459 O\n0.809124 0.047773 0.565541 O\n0.313600 0.575442 0.564938 O\n0.424558 0.686400 0.935062 O\n0.686400 0.424558 0.435062 O\n0.575442 0.313600 0.064938 O\n0.921946 0.715485 0.439970 O\n0.284515 0.078054 0.060030 O\n0.449893 0.163529 0.364193 O\n0.836471 0.550107 0.135807 O\n0.550107 0.836471 0.635807 O\n0.163529 0.449893 0.864193 O\n0.715485 0.921946 0.939970 O\n0.078054 0.284515 0.560030 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Nb",
"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-Nb-O-Zn",
"density": 5.543321146340332,
"density_atomic": 0.0853991595728483,
"volume": 304.4526448509267,
"volume_molar": 7.0517564694098835,
"formula_full": "Nb4 Zn4 Cu2 O16",
"formula_reduced": "Nb2Zn2CuO8",
"formula_anonymous": "AB2C2D8",
"energy": -191.91114571,
"energy_per_atom": -7.381197911923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.91914571,
"band_gap": 0.0654999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.248000Z",
"spacegroup": 15
},
{
"id": "mp-568614",
"created_at": "2022-09-04T14:43:14.443280Z",
"structure_string": "Cs6 W4 Cl18\n1.0\n3.777445 -6.542726 0.000000\n3.777445 6.542726 0.000000\n0.000000 0.000000 18.210112\nCs W Cl\n6 4 18\ndirect\n0.333333 0.666667 0.072290 Cs\n0.000000 0.000000 0.250000 Cs\n0.333333 0.666667 0.427710 Cs\n0.000000 0.000000 0.750000 Cs\n0.666667 0.333333 0.572290 Cs\n0.666667 0.333333 0.927710 Cs\n0.333333 0.666667 0.673662 W\n0.333333 0.666667 0.826338 W\n0.666667 0.333333 0.173662 W\n0.666667 0.333333 0.326338 W\n0.491959 0.508041 0.750000 Cl\n0.983918 0.491959 0.250000 Cl\n0.508041 0.491959 0.250000 Cl\n0.636205 0.818103 0.597853 Cl\n0.818103 0.636205 0.402147 Cl\n0.508041 0.016082 0.250000 Cl\n0.181897 0.818103 0.597853 Cl\n0.181897 0.818103 0.902147 Cl\n0.818103 0.181897 0.097853 Cl\n0.181897 0.363795 0.902147 Cl\n0.363795 0.181897 0.097853 Cl\n0.818103 0.636205 0.097853 Cl\n0.181897 0.363795 0.597853 Cl\n0.491959 0.983918 0.750000 Cl\n0.016082 0.508041 0.750000 Cl\n0.363795 0.181897 0.402147 Cl\n0.636205 0.818103 0.902147 Cl\n0.818103 0.181897 0.402147 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"W",
"Cl"
],
"chemical_system": "Cl-Cs-W",
"density": 4.004965372397427,
"density_atomic": 0.031107029141215735,
"volume": 900.1181010532752,
"volume_molar": 19.35942108988117,
"formula_full": "Cs6 W4 Cl18",
"formula_reduced": "Cs3W2Cl9",
"formula_anonymous": "A2B3C9",
"energy": -137.91288848,
"energy_per_atom": -4.925460302857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.86088848,
"band_gap": 0.2651999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9990396,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.323000Z",
"spacegroup": 194
},
{
"id": "mp-1212691",
"created_at": "2022-09-04T14:43:14.447348Z",
"structure_string": "Hf8 In4 Pd8\n1.0\n7.545263 0.000000 0.000000\n0.000000 7.545263 0.000000\n0.000000 0.000000 6.765350\nHf In Pd\n8 4 8\ndirect\n0.154003 0.154003 0.000000 Hf\n0.845997 0.845997 0.000000 Hf\n0.654003 0.345997 0.500000 Hf\n0.345997 0.654003 0.500000 Hf\n0.681447 0.318553 0.000000 Hf\n0.318553 0.681447 0.000000 Hf\n0.818553 0.818553 0.500000 Hf\n0.181447 0.181447 0.500000 Hf\n0.500000 0.000000 0.250000 In\n0.500000 0.000000 0.750000 In\n0.000000 0.500000 0.250000 In\n0.000000 0.500000 0.750000 In\n0.370418 0.370418 0.222801 Pd\n0.629582 0.629582 0.777199 Pd\n0.629582 0.629582 0.222801 Pd\n0.870418 0.129582 0.722801 Pd\n0.870418 0.129582 0.277199 Pd\n0.370418 0.370418 0.777199 Pd\n0.129582 0.870418 0.277199 Pd\n0.129582 0.870418 0.722801 Pd\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Hf",
"In",
"Pd"
],
"chemical_system": "Hf-In-Pd",
"density": 11.806768700190842,
"density_atomic": 0.05192672847394012,
"volume": 385.158098493287,
"volume_molar": 11.597381419902593,
"formula_full": "Hf8 In4 Pd8",
"formula_reduced": "Hf2InPd2",
"formula_anonymous": "AB2C2",
"energy": -145.0043751,
"energy_per_atom": -7.250218755000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.0043751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.282000Z",
"spacegroup": 136
},
{
"id": "mp-1246835",
"created_at": "2022-09-04T14:43:14.450704Z",
"structure_string": "Al4 Mo4 N12\n1.0\n11.847289 0.977552 -0.630591\n-2.719532 4.618604 -1.223781\n-2.627972 -4.922200 6.653673\nAl Mo N\n4 4 12\ndirect\n0.716635 0.826764 0.496589 Al\n0.283365 0.173236 0.503411 Al\n0.661650 0.352607 0.640515 Al\n0.338350 0.647393 0.359485 Al\n0.957073 0.674381 0.677349 Mo\n0.042927 0.325619 0.322651 Mo\n0.643747 0.674826 0.016805 Mo\n0.356253 0.325174 0.983195 Mo\n0.767411 0.620799 0.590084 N\n0.232589 0.379201 0.409916 N\n0.828111 0.258289 0.299250 N\n0.171889 0.741711 0.700750 N\n0.926475 0.415706 0.743680 N\n0.073525 0.584294 0.256320 N\n0.466489 0.223814 0.588229 N\n0.533511 0.776186 0.411771 N\n0.809389 0.702739 0.001086 N\n0.190611 0.297261 0.998914 N\n0.399722 0.493557 0.854010 N\n0.600278 0.506443 0.145990 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Al",
"Mo",
"N"
],
"chemical_system": "Al-Mo-N",
"density": 3.683221138552952,
"density_atomic": 0.0672385588699935,
"volume": 297.44837391102067,
"volume_molar": 8.956379882626392,
"formula_full": "Al4 Mo4 N12",
"formula_reduced": "AlMoN3",
"formula_anonymous": "ABC3",
"energy": -171.45700096,
"energy_per_atom": -8.572850048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.12500096,
"band_gap": 1.4508,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.645000Z",
"spacegroup": 2
},
{
"id": "mp-1194591",
"created_at": "2022-09-04T14:43:14.451273Z",
"structure_string": "Nd4 Tl4 P8 S28\n1.0\n12.526435 0.000000 0.000000\n0.000000 9.097919 0.000000\n0.000000 0.084166 9.891376\nNd Tl P S\n4 4 8 28\ndirect\n0.642756 0.107033 0.143672 Nd\n0.142756 0.392967 0.856328 Nd\n0.357244 0.892967 0.856328 Nd\n0.857244 0.607033 0.143672 Nd\n0.811054 0.371949 0.604071 Tl\n0.311054 0.128051 0.395929 Tl\n0.188946 0.628051 0.395929 Tl\n0.688946 0.871949 0.604071 Tl\n0.037242 0.302835 0.186410 P\n0.537242 0.197165 0.813590 P\n0.962758 0.697165 0.813590 P\n0.462758 0.802835 0.186410 P\n0.600850 0.477159 0.275614 P\n0.100850 0.022841 0.724386 P\n0.399150 0.522841 0.724386 P\n0.899150 0.977159 0.275614 P\n0.192306 0.353178 0.147931 S\n0.692306 0.146822 0.852069 S\n0.807694 0.646822 0.852069 S\n0.307694 0.853178 0.147931 S\n0.976888 0.430091 0.335767 S\n0.476888 0.069909 0.664233 S\n0.023112 0.569909 0.664233 S\n0.523112 0.930091 0.335767 S\n0.053337 0.078211 0.251116 S\n0.553337 0.421789 0.748884 S\n0.946663 0.921789 0.748884 S\n0.446663 0.578211 0.251116 S\n0.793648 0.110180 0.371608 S\n0.293648 0.389820 0.628392 S\n0.206352 0.889820 0.628392 S\n0.706352 0.610180 0.371608 S\n0.666532 0.428396 0.091835 S\n0.166532 0.071604 0.908165 S\n0.333468 0.571604 0.908165 S\n0.833468 0.928396 0.091835 S\n0.556153 0.289139 0.368378 S\n0.056153 0.210861 0.631622 S\n0.443847 0.710861 0.631622 S\n0.943847 0.789139 0.368378 S\n0.941965 0.321780 0.020040 S\n0.441965 0.178220 0.979960 S\n0.058035 0.678220 0.979960 S\n0.558035 0.821780 0.020040 S\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Nd",
"Tl",
"P",
"S"
],
"chemical_system": "Nd-P-S-Tl",
"density": 3.741756977642464,
"density_atomic": 0.03903250377663509,
"volume": 1127.2656310184861,
"volume_molar": 15.42852796341715,
"formula_full": "Nd4 Tl4 P8 S28",
"formula_reduced": "NdTlP2S7",
"formula_anonymous": "ABC2D7",
"energy": -234.6868774,
"energy_per_atom": -5.333792668181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.6028774,
"band_gap": 2.4404000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005303,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.948000Z",
"spacegroup": 14
},
{
"id": "mp-28484",
"created_at": "2022-09-04T14:43:14.452237Z",
"structure_string": "Tl1 Mo6 O17\n1.0\n2.815439 -4.876483 0.000000\n2.815439 4.876483 0.000000\n0.000000 0.000000 14.398304\nTl Mo O\n1 6 17\ndirect\n0.000000 0.000000 0.500000 Tl\n0.000000 0.000000 0.787398 Mo\n0.000000 0.000000 0.212602 Mo\n0.666667 0.333333 0.068984 Mo\n0.333333 0.666667 0.931016 Mo\n0.666667 0.333333 0.644725 Mo\n0.333333 0.666667 0.355275 Mo\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.666667 0.333333 0.522784 O\n0.333333 0.666667 0.477216 O\n0.836180 0.163820 0.152574 O\n0.836180 0.672359 0.152574 O\n0.158163 0.841837 0.315024 O\n0.158163 0.316326 0.315024 O\n0.683674 0.841837 0.315024 O\n0.316326 0.158163 0.684976 O\n0.841837 0.683674 0.684976 O\n0.841837 0.158163 0.684976 O\n0.163820 0.836180 0.847426 O\n0.163820 0.327641 0.847426 O\n0.672359 0.836180 0.847426 O\n0.327641 0.163820 0.152574 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tl",
"Mo",
"O"
],
"chemical_system": "Mo-O-Tl",
"density": 4.418512357853197,
"density_atomic": 0.06070396662091811,
"volume": 395.36131386395743,
"volume_molar": 9.920506179780379,
"formula_full": "Tl1 Mo6 O17",
"formula_reduced": "TlMo6O17",
"formula_anonymous": "AB6C17",
"energy": -197.17380566,
"energy_per_atom": -8.215575235833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.28280566,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0013198,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.340000Z",
"spacegroup": 164
},
{
"id": "mp-1224199",
"created_at": "2022-09-04T14:43:14.491982Z",
"structure_string": "Ho12 Co9\n1.0\n0.000327 -0.000001 -4.021842\n-11.229289 0.000701 0.000944\n-5.615252 9.718820 0.000480\nHo Co\n12 9\ndirect\n0.749016 0.620416 0.864382 Ho\n0.748998 0.515225 0.620442 Ho\n0.749085 0.864341 0.515110 Ho\n0.250984 0.379584 0.135618 Ho\n0.251002 0.484775 0.379558 Ho\n0.250915 0.135659 0.484890 Ho\n0.748793 0.775767 0.248151 Ho\n0.748778 0.976111 0.775764 Ho\n0.748784 0.248152 0.976100 Ho\n0.251207 0.224233 0.751849 Ho\n0.251222 0.023889 0.224236 Ho\n0.251216 0.751848 0.023900 Ho\n0.749618 0.333444 0.333324 Co\n0.250382 0.666556 0.666676 Co\n0.748780 0.282018 0.562312 Co\n0.748735 0.155721 0.282048 Co\n0.748656 0.562246 0.155685 Co\n0.251220 0.717982 0.437688 Co\n0.251265 0.844279 0.717952 Co\n0.251344 0.437754 0.844315 Co\n0.500000 0.000000 0.000000 Co\n",
"nsites": 21,
"nelements": 2,
"elements": [
"Ho",
"Co"
],
"chemical_system": "Co-Ho",
"density": 9.494497718131832,
"density_atomic": 0.04784583730220949,
"volume": 438.909656180899,
"volume_molar": 12.586551097355132,
"formula_full": "Ho12 Co9",
"formula_reduced": "Ho4Co3",
"formula_anonymous": "A3B4",
"energy": -122.90067552,
"energy_per_atom": -5.85241312,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.90067552,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.685000Z",
"spacegroup": 147
},
{
"id": "mp-765612",
"created_at": "2022-09-04T14:43:14.453211Z",
"structure_string": "Ba8 Bi4 O17\n1.0\n4.481141 10.112878 0.000000\n-4.481141 10.112878 0.000000\n0.000000 1.950845 6.093375\nBa Bi O\n8 4 17\ndirect\n0.961047 0.416558 0.828727 Ba\n0.758963 0.236806 0.541493 Ba\n0.416558 0.961047 0.828727 Ba\n0.587410 0.118676 0.168756 Ba\n0.524536 0.524536 0.013120 Ba\n0.166238 0.166238 0.342536 Ba\n0.236806 0.758963 0.541493 Ba\n0.118676 0.587410 0.168756 Ba\n0.834987 0.834987 0.673191 Bi\n0.666765 0.666765 0.317401 Bi\n0.343208 0.343208 0.677311 Bi\n0.996935 0.996935 0.014752 Bi\n0.854165 0.419588 0.260399 O\n0.721265 0.721265 0.966110 O\n0.577960 0.577960 0.597246 O\n0.748341 0.748341 0.451447 O\n0.917603 0.917603 0.345345 O\n0.906768 0.906768 0.869814 O\n0.753396 0.220946 0.001722 O\n0.419588 0.854165 0.260399 O\n0.579739 0.092371 0.681232 O\n0.067080 0.067080 0.692518 O\n0.424553 0.424553 0.375278 O\n0.256654 0.256654 0.970887 O\n0.266121 0.266121 0.507855 O\n0.074672 0.074672 0.159612 O\n0.411682 0.411682 0.870987 O\n0.092371 0.579739 0.681232 O\n0.220946 0.753396 0.001722 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ba",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O",
"density": 6.634483874383517,
"density_atomic": 0.052510568302190655,
"volume": 552.2697799252378,
"volume_molar": 11.468435697255188,
"formula_full": "Ba8 Bi4 O17",
"formula_reduced": "Ba8Bi4O17",
"formula_anonymous": "A4B8C17",
"energy": -183.21390998,
"energy_per_atom": -6.317721033793104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.53490998,
"band_gap": 1.0517999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.95e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.439000Z",
"spacegroup": 8
},
{
"id": "mp-1228557",
"created_at": "2022-09-04T14:43:14.458814Z",
"structure_string": "Ba8 Ti3 Nb4 O24\n1.0\n2.927362 -5.070341 0.000000\n2.927362 5.070341 0.000000\n0.000000 0.000000 19.201485\nBa Ti Nb O\n8 3 4 24\ndirect\n0.666667 0.333333 0.246326 Ba\n0.333333 0.666667 0.746604 Ba\n0.000000 0.000000 0.501122 Ba\n0.000000 0.000000 0.011236 Ba\n0.666667 0.333333 0.633742 Ba\n0.333333 0.666667 0.374468 Ba\n0.333333 0.666667 0.147388 Ba\n0.666667 0.333333 0.861464 Ba\n0.000000 0.000000 0.679368 Ti\n0.000000 0.000000 0.820175 Ti\n0.333333 0.666667 0.563814 Ti\n0.000000 0.000000 0.304760 Nb\n0.666667 0.333333 0.066316 Nb\n0.333333 0.666667 0.938417 Nb\n0.666667 0.333333 0.440057 Nb\n0.168964 0.831036 0.622254 O\n0.662072 0.831036 0.622254 O\n0.168964 0.337928 0.622254 O\n0.830031 0.169969 0.382306 O\n0.339938 0.169969 0.382306 O\n0.830031 0.660062 0.382306 O\n0.825356 0.174644 0.115925 O\n0.349288 0.174644 0.115925 O\n0.825356 0.650712 0.115925 O\n0.166347 0.833653 0.870814 O\n0.667305 0.833653 0.870814 O\n0.166347 0.332695 0.870814 O\n0.164957 0.835043 0.260617 O\n0.670087 0.835043 0.260617 O\n0.164957 0.329913 0.260617 O\n0.852512 0.147488 0.746931 O\n0.294975 0.147488 0.746931 O\n0.852512 0.705025 0.746931 O\n0.498573 0.997145 0.503318 O\n0.498573 0.501427 0.503318 O\n0.002855 0.501427 0.503318 O\n0.498104 0.996208 0.990238 O\n0.498104 0.501896 0.990238 O\n0.003792 0.501896 0.990238 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Ti",
"density": 5.820078023724336,
"density_atomic": 0.06842049230448072,
"volume": 570.0046679939771,
"volume_molar": 8.801662421837943,
"formula_full": "Ba8 Ti3 Nb4 O24",
"formula_reduced": "Ba8Ti3Nb4O24",
"formula_anonymous": "A3B4C8D24",
"energy": -328.37603362,
"energy_per_atom": -8.419898297948718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.88803362,
"band_gap": 1.9693,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.006071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.726000Z",
"spacegroup": 156
},
{
"id": "mp-1093567",
"created_at": "2022-09-04T14:43:14.473717Z",
"structure_string": "Y2 Cd1 Pd1\n1.0\n-5.803976 6.300111 8.924080\n5.803976 -6.300111 8.924080\n5.803976 6.300111 -8.924080\nY Cd Pd\n2 1 1\ndirect\n0.000000 0.217925 0.217925 Y\n0.000000 0.782075 0.782075 Y\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Cd",
"Pd"
],
"chemical_system": "Cd-Pd-Y",
"density": 0.504604719204333,
"density_atomic": 0.0030645219470913374,
"volume": 1305.260679825303,
"volume_molar": 196.51158856003167,
"formula_full": "Y2 Cd1 Pd1",
"formula_reduced": "Y2CdPd",
"formula_anonymous": "ABC2",
"energy": -11.81513611,
"energy_per_atom": -2.9537840275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.81513611,
"band_gap": 0.0474000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9993308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.003000Z",
"spacegroup": 71
}
]
}