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=decomposes_to&page=10210",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=10208",
"results": [
{
"id": "mp-1209129",
"created_at": "2022-09-04T14:45:05.239491Z",
"structure_string": "Sc8 Al2\n1.0\n0.000000 5.157251 5.157251\n5.157251 0.000000 5.157251\n5.157251 5.157251 0.000000\nSc Al\n8 2\ndirect\n0.396366 0.396366 0.396366 Sc\n0.396366 0.396366 0.810901 Sc\n0.396366 0.810901 0.396366 Sc\n0.853634 0.853634 0.439099 Sc\n0.853634 0.853634 0.853634 Sc\n0.810901 0.396366 0.396366 Sc\n0.853634 0.439099 0.853634 Sc\n0.439099 0.853634 0.853634 Sc\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Al\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Sc",
"Al"
],
"chemical_system": "Al-Sc",
"density": 2.5035468198741104,
"density_atomic": 0.036451482677036615,
"volume": 274.3372632768025,
"volume_molar": 16.520976151660836,
"formula_full": "Sc8 Al2",
"formula_reduced": "Sc4Al",
"formula_anonymous": "AB4",
"energy": -52.942776,
"energy_per_atom": -5.2942776,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.942776,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9998189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.417000Z",
"spacegroup": 227
},
{
"id": "mp-1080294",
"created_at": "2022-09-04T14:45:05.254564Z",
"structure_string": "Ce1 Se2\n1.0\n4.116818 0.000000 0.000000\n0.000000 5.545151 0.000000\n0.000000 0.000000 28.387017\nCe Se\n1 2\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.500000 0.435215 Se\n0.500000 0.500000 0.564785 Se\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 0.7637004050988495,
"density_atomic": 0.004629418599998304,
"volume": 648.0295387418842,
"volume_molar": 130.08416996471664,
"formula_full": "Ce1 Se2",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -16.66659711,
"energy_per_atom": -5.555532370000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.72259711,
"band_gap": 0.7343999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.35e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.573000Z",
"spacegroup": 47
},
{
"id": "mp-1034123",
"created_at": "2022-09-04T14:45:05.259878Z",
"structure_string": "Rb1 Mg14 Ti1 O16\n1.0\n8.708651 0.000000 0.000000\n0.000000 8.645800 0.000000\n0.000000 -0.000000 4.469522\nRb Mg Ti O\n1 14 1 16\ndirect\n-0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.252981 0.500000 Mg\n-0.000000 0.747019 0.500000 Mg\n0.500000 0.250792 0.500000 Mg\n0.500000 0.749208 0.500000 Mg\n0.252243 0.000000 0.500000 Mg\n0.254822 0.500000 0.500000 Mg\n0.747757 0.000000 0.500000 Mg\n0.745178 0.500000 0.500000 Mg\n0.258990 0.251540 -0.000000 Mg\n0.258990 0.748460 -0.000000 Mg\n0.741010 0.251540 0.000000 Mg\n0.741010 0.748460 0.000000 Mg\n-0.000000 0.000000 0.000000 Ti\n0.252329 0.000000 0.000000 O\n0.280591 0.500000 0.000000 O\n0.747671 0.000000 0.000000 O\n0.719409 0.500000 0.000000 O\n0.248819 0.248988 0.500000 O\n0.248819 0.751012 0.500000 O\n0.751181 0.248988 0.500000 O\n0.751181 0.751012 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.218047 -0.000000 O\n-0.000000 0.781953 0.000000 O\n0.500000 0.241577 0.000000 O\n0.500000 0.758423 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Rb-Ti",
"density": 3.600094615717193,
"density_atomic": 0.09508955774998208,
"volume": 336.52485885082405,
"volume_molar": 6.333125216371232,
"formula_full": "Rb1 Mg14 Ti1 O16",
"formula_reduced": "RbMg14TiO16",
"formula_anonymous": "ABC14D16",
"energy": -200.26475999,
"energy_per_atom": -6.2582737496875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.27275999,
"band_gap": 0.6052,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.822000Z",
"spacegroup": 47
},
{
"id": "mp-771515",
"created_at": "2022-09-04T14:45:05.283042Z",
"structure_string": "Li6 V3 W3 O16\n1.0\n6.074555 -0.017760 -0.052369\n-3.052524 5.279195 0.006509\n-0.086712 -0.036922 10.116526\nLi V W O\n6 3 3 16\ndirect\n0.329998 0.662282 0.515062 Li\n0.331448 0.668189 0.887745 Li\n0.990843 0.994781 0.996512 Li\n0.985817 0.990546 0.500448 Li\n0.658570 0.330457 0.008465 Li\n0.666515 0.334057 0.395445 Li\n0.666884 0.833733 0.213565 V\n0.837127 0.664552 0.714307 V\n0.832777 0.167508 0.714466 V\n0.172153 0.831005 0.215617 W\n0.171415 0.340797 0.215559 W\n0.342180 0.172023 0.714987 W\n0.163886 0.857695 0.608033 O\n0.024467 0.511625 0.329368 O\n0.324029 0.662589 0.098569 O\n0.013095 0.006196 0.321123 O\n0.021266 0.003125 0.817675 O\n0.157765 0.302059 0.609056 O\n0.483347 0.975440 0.319245 O\n0.482779 0.507637 0.318794 O\n0.306040 0.153666 0.102876 O\n0.700058 0.833850 0.616556 O\n0.503646 0.477450 0.820345 O\n0.507901 0.029382 0.820354 O\n0.646139 0.330513 0.602856 O\n0.855274 0.694842 0.109379 O\n0.968931 0.502873 0.813094 O\n0.855654 0.161430 0.108341 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"W",
"O"
],
"chemical_system": "Li-O-V-W",
"density": 5.137689584912221,
"density_atomic": 0.08646042219189476,
"volume": 323.84759743429595,
"volume_molar": 6.9651993447755185,
"formula_full": "Li6 V3 W3 O16",
"formula_reduced": "Li6V3W3O16",
"formula_anonymous": "A3B3C6D16",
"energy": -221.68404442,
"energy_per_atom": -7.917287300714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.27804442,
"band_gap": 1.1157,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0001734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.016000Z",
"spacegroup": 1
},
{
"id": "mp-1175428",
"created_at": "2022-09-04T14:45:05.287083Z",
"structure_string": "Li9 Co7 O16\n1.0\n5.063105 0.000000 0.000000\n1.677861 5.580961 0.000000\n2.487805 2.272210 9.796828\nLi Co O\n9 7 16\ndirect\n0.497333 0.691707 0.877420 Li\n0.501876 0.819576 0.118107 Li\n0.502667 0.308293 0.122580 Li\n0.502592 0.438048 0.373092 Li\n0.502482 0.936763 0.376964 Li\n0.497518 0.063237 0.623036 Li\n0.497408 0.561952 0.626908 Li\n0.498124 0.180424 0.881893 Li\n0.000000 0.000000 0.000000 Li\n0.995508 0.875657 0.759941 Co\n0.000000 0.500000 0.000000 Co\n0.004492 0.124343 0.240059 Co\n0.000632 0.248520 0.500544 Co\n0.003379 0.370564 0.754931 Co\n0.996621 0.629436 0.245069 Co\n0.999368 0.751480 0.499456 Co\n0.778892 0.695028 0.685574 O\n0.771315 0.827169 0.931733 O\n0.785598 0.358331 0.924990 O\n0.778239 0.474855 0.181031 O\n0.767404 0.942643 0.197225 O\n0.768280 0.095959 0.435713 O\n0.776468 0.593949 0.426284 O\n0.779020 0.224615 0.689733 O\n0.214402 0.641669 0.075010 O\n0.220980 0.775385 0.310267 O\n0.221108 0.304972 0.314426 O\n0.223532 0.406051 0.573716 O\n0.231720 0.904041 0.564287 O\n0.232596 0.057357 0.802775 O\n0.221761 0.525145 0.818969 O\n0.228685 0.172831 0.068267 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.38480391584233,
"density_atomic": 0.11559487330893047,
"volume": 276.82888595309174,
"volume_molar": 5.209695367635954,
"formula_full": "Li9 Co7 O16",
"formula_reduced": "Li9Co7O16",
"formula_anonymous": "A7B9C16",
"energy": -201.06050678,
"energy_per_atom": -6.283140836875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.60250678,
"band_gap": 0.7323999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.608000Z",
"spacegroup": 2
},
{
"id": "mp-1173581",
"created_at": "2022-09-04T14:45:05.366590Z",
"structure_string": "Na8 Ti8 P8 O40\n1.0\n6.326980 0.000000 0.000000\n0.000000 10.689734 0.000000\n0.000000 0.000000 12.727275\nNa Ti P O\n8 8 8 40\ndirect\n0.701551 0.276380 0.842936 Na\n0.298449 0.776380 0.157064 Na\n0.201551 0.776380 0.657064 Na\n0.798449 0.276380 0.342936 Na\n0.743547 0.075647 0.599844 Na\n0.256453 0.575647 0.400156 Na\n0.243547 0.575647 0.900156 Na\n0.756453 0.075647 0.099844 Na\n0.213392 0.238890 0.728427 Ti\n0.786608 0.738890 0.271573 Ti\n0.713392 0.738890 0.771573 Ti\n0.286608 0.238890 0.228427 Ti\n0.980205 0.001268 0.870874 Ti\n0.019795 0.501268 0.129126 Ti\n0.480205 0.501268 0.629126 Ti\n0.519795 0.001268 0.370874 Ti\n0.157759 0.269211 0.981521 P\n0.842241 0.769211 0.018479 P\n0.657759 0.769211 0.518479 P\n0.342241 0.269211 0.481521 P\n0.975897 0.506485 0.683820 P\n0.024103 0.006485 0.316180 P\n0.475897 0.006485 0.816180 P\n0.524103 0.506485 0.183820 P\n0.297409 0.270950 0.881307 O\n0.702591 0.770950 0.118693 O\n0.797409 0.770950 0.618693 O\n0.202591 0.270950 0.381307 O\n0.006973 0.380055 0.741292 O\n0.993027 0.880055 0.258708 O\n0.506973 0.880055 0.758708 O\n0.493027 0.380055 0.241292 O\n0.007554 0.126869 0.757497 O\n0.992446 0.626869 0.242503 O\n0.507554 0.626869 0.742503 O\n0.492446 0.126869 0.257497 O\n0.305481 0.235391 0.076004 O\n0.694519 0.735391 0.923996 O\n0.805481 0.735391 0.423996 O\n0.194519 0.235391 0.576004 O\n0.950917 0.870348 0.790046 O\n0.049083 0.370348 0.209954 O\n0.450917 0.370348 0.709954 O\n0.549083 0.870348 0.290046 O\n0.945235 0.608908 0.769991 O\n0.054765 0.108908 0.230009 O\n0.445235 0.108908 0.730009 O\n0.554765 0.608908 0.269991 O\n0.068472 0.404542 0.994681 O\n0.931528 0.904542 0.005319 O\n0.568472 0.904542 0.505319 O\n0.431528 0.404542 0.494681 O\n0.785328 0.496462 0.609454 O\n0.214672 0.996462 0.390546 O\n0.285328 0.996462 0.890546 O\n0.714672 0.496462 0.109454 O\n0.169621 0.544902 0.617934 O\n0.830379 0.044902 0.382066 O\n0.669621 0.044902 0.882066 O\n0.330379 0.544902 0.117934 O\n0.973933 0.175393 0.973305 O\n0.026067 0.675393 0.026695 O\n0.473933 0.675393 0.526695 O\n0.526067 0.175393 0.473305 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Ti",
"P",
"O"
],
"chemical_system": "Na-O-P-Ti",
"density": 2.806079289935828,
"density_atomic": 0.07435003645308999,
"volume": 860.79312200983,
"volume_molar": 8.099714603098516,
"formula_full": "Na8 Ti8 P8 O40",
"formula_reduced": "NaTiPO5",
"formula_anonymous": "ABCD5",
"energy": -506.84805073,
"energy_per_atom": -7.91950079265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -479.36805073,
"band_gap": 3.1919000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.599000Z",
"spacegroup": 33
},
{
"id": "mp-1211492",
"created_at": "2022-09-04T14:45:05.403787Z",
"structure_string": "K4 Y8 F28\n1.0\n4.056965 7.257677 0.000000\n-4.056965 7.257677 0.000000\n0.000000 6.993956 9.875636\nK Y F\n4 8 28\ndirect\n0.261583 0.261583 0.980583 K\n0.768300 0.768300 0.655071 K\n0.231700 0.231700 0.344929 K\n0.738417 0.738417 0.019417 K\n0.740439 0.259561 0.000000 Y\n0.259561 0.740439 0.000000 Y\n0.241975 0.241975 0.679399 Y\n0.758025 0.758025 0.320601 Y\n0.765056 0.240170 0.318921 Y\n0.240170 0.765056 0.318921 Y\n0.759830 0.234944 0.681079 Y\n0.234944 0.759830 0.681079 Y\n0.879173 0.356478 0.763412 F\n0.356478 0.879173 0.763412 F\n0.868777 0.333099 0.084710 F\n0.333099 0.868777 0.084710 F\n0.494204 0.494204 0.731647 F\n0.105353 0.105353 0.251526 F\n0.394074 0.394074 0.076391 F\n0.504581 0.172836 0.500993 F\n0.172836 0.504581 0.500993 F\n0.894647 0.894647 0.748474 F\n0.495419 0.827164 0.499007 F\n0.827164 0.495419 0.499007 F\n0.643522 0.120827 0.236588 F\n0.120827 0.643522 0.236588 F\n0.821095 0.178905 0.500000 F\n0.178905 0.821095 0.500000 F\n0.505796 0.505796 0.268353 F\n0.104110 0.104110 0.912866 F\n0.498674 0.154752 0.740062 F\n0.154752 0.498674 0.740062 F\n0.501326 0.845248 0.259938 F\n0.845248 0.501326 0.259938 F\n0.887444 0.887444 0.383622 F\n0.605926 0.605926 0.923609 F\n0.895890 0.895890 0.087134 F\n0.666901 0.131223 0.915290 F\n0.131223 0.666901 0.915290 F\n0.112556 0.112556 0.616378 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Y",
"F"
],
"chemical_system": "F-K-Y",
"density": 3.9962955794442077,
"density_atomic": 0.0687806101810292,
"volume": 581.5592489616012,
"volume_molar": 8.755579143816616,
"formula_full": "K4 Y8 F28",
"formula_reduced": "KY2F7",
"formula_anonymous": "AB2C7",
"energy": -277.229579,
"energy_per_atom": -6.930739475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.293579,
"band_gap": 6.7942,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.804000Z",
"spacegroup": 12
},
{
"id": "mp-1044915",
"created_at": "2022-09-04T14:45:05.259209Z",
"structure_string": "Ba6 Y3 Ni6 F33\n1.0\n3.930006 -6.806970 0.000000\n3.930006 6.806970 0.000000\n0.000000 0.000000 13.502389\nBa Y Ni F\n6 3 6 33\ndirect\n0.886250 0.854248 0.664296 Ba\n0.519624 0.195784 0.817236 Ba\n0.967998 0.113750 0.997629 Ba\n0.804216 0.323839 0.483903 Ba\n0.676161 0.480376 0.150570 Ba\n0.145752 0.032002 0.330963 Ba\n0.459880 0.668488 0.894811 Y\n0.208608 0.540120 0.228145 Y\n0.331512 0.791392 0.561478 Y\n0.966900 0.663527 0.882603 Ni\n0.118339 0.403377 0.718578 Ni\n0.596623 0.714961 0.385244 Ni\n0.696627 0.033100 0.215936 Ni\n0.285039 0.881661 0.051911 Ni\n0.336473 0.303373 0.549269 Ni\n0.998509 0.759525 0.023745 F\n0.846882 0.389113 0.931633 F\n0.761017 0.001491 0.357079 F\n0.416902 0.089646 0.497236 F\n0.898831 0.965267 0.176801 F\n0.290142 0.321799 0.193056 F\n0.910354 0.327255 0.163902 F\n0.678201 0.968342 0.859723 F\n0.066436 0.101169 0.510134 F\n0.576266 0.000297 0.078711 F\n0.672745 0.583098 0.830569 F\n0.240475 0.238983 0.690412 F\n0.634846 0.682188 0.015665 F\n0.347678 0.153327 0.010532 F\n0.047341 0.365154 0.348998 F\n0.610887 0.457770 0.598300 F\n0.285309 0.818801 0.901561 F\n0.424031 0.423734 0.412044 F\n0.338509 0.738218 0.389311 F\n0.317812 0.952659 0.682332 F\n0.399709 0.661491 0.722644 F\n0.846673 0.194351 0.677199 F\n0.805649 0.652322 0.343866 F\n0.533492 0.714691 0.234894 F\n0.999703 0.575969 0.745377 F\n0.034733 0.933564 0.843468 F\n0.542230 0.153118 0.264966 F\n0.199168 0.380741 0.862197 F\n0.181572 0.800832 0.195530 F\n0.261782 0.600291 0.055977 F\n0.031658 0.709858 0.526390 F\n0.181199 0.466508 0.568228 F\n0.619259 0.818428 0.528863 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Ni",
"F"
],
"chemical_system": "Ba-F-Ni-Y",
"density": 4.7575914454899975,
"density_atomic": 0.06644366440045542,
"volume": 722.416507775736,
"volume_molar": 9.063528952443995,
"formula_full": "Ba6 Y3 Ni6 F33",
"formula_reduced": "Ba2YNi2F11",
"formula_anonymous": "AB2C2D11",
"energy": -295.86845443000004,
"energy_per_atom": -6.163926133958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.37645443,
"band_gap": 4.6917,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.686000Z",
"spacegroup": 145
},
{
"id": "mp-1639499",
"created_at": "2022-09-04T14:45:05.304212Z",
"structure_string": "Li8 Ti2 Co10 O24\n1.0\n2.454638 4.239106 -0.408599\n-2.894531 3.555783 9.774426\n7.397295 -4.235497 -0.022796\nLi Ti Co O\n8 2 10 24\ndirect\n0.038241 0.740755 0.203593 Li\n0.535317 0.744658 0.706248 Li\n0.461691 0.256097 0.960413 Li\n0.963412 0.258822 0.462021 Li\n0.536747 0.745103 0.036914 Li\n0.044212 0.744079 0.540348 Li\n0.963882 0.255103 0.792403 Li\n0.462621 0.255843 0.293783 Li\n0.987265 0.006934 0.002142 Ti\n0.497183 0.993079 0.501070 Ti\n0.250178 0.499830 0.914841 Co\n0.750163 0.500001 0.414994 Co\n0.749819 0.500083 0.084638 Co\n0.250060 0.499949 0.584716 Co\n0.003912 0.998796 0.667235 Co\n0.497667 0.001053 0.165835 Co\n0.498986 0.000046 0.833423 Co\n0.002130 0.000023 0.333465 Co\n0.750063 0.500068 0.750424 Co\n0.250146 0.500105 0.250420 Co\n0.403068 0.601708 0.803367 O\n0.903097 0.601653 0.303291 O\n0.596508 0.398663 0.200832 O\n0.096568 0.398080 0.700767 O\n0.826815 0.104607 0.553285 O\n0.320622 0.107004 0.052993 O\n0.191681 0.883847 0.453048 O\n0.673904 0.892344 0.944823 O\n0.311890 0.107542 0.725603 O\n0.798958 0.114527 0.218241 O\n0.186805 0.894394 0.118383 O\n0.695169 0.891575 0.618153 O\n0.809494 0.109188 0.880497 O\n0.311876 0.107031 0.384236 O\n0.688548 0.893566 0.273789 O\n0.189855 0.893923 0.777896 O\n0.105681 0.399051 0.027436 O\n0.605910 0.399113 0.527603 O\n0.600391 0.399117 0.868944 O\n0.100884 0.399001 0.368911 O\n0.394115 0.601242 0.128918 O\n0.894482 0.600863 0.629028 O\n0.899905 0.600905 0.970388 O\n0.400079 0.600629 0.470638 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.517347671225277,
"density_atomic": 0.10643805109959815,
"volume": 413.3859981974634,
"volume_molar": 5.657883339450524,
"formula_full": "Li8 Ti2 Co10 O24",
"formula_reduced": "Li4TiCo5O12",
"formula_anonymous": "AB4C5D12",
"energy": -303.60137238,
"energy_per_atom": -6.900031190454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.73337238,
"band_gap": 0.8423000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0005053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.807000Z",
"spacegroup": 1
},
{
"id": "mp-1147720",
"created_at": "2022-09-04T14:45:05.386408Z",
"structure_string": "Ba1 Cu1 S2\n1.0\n3.891171 0.000000 -1.053664\n-0.285314 3.880696 -1.053664\n-0.404687 -0.435533 6.217354\nBa Cu S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Cu\n0.645516 0.645516 0.291032 S\n0.354484 0.354484 0.708968 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"S"
],
"chemical_system": "Ba-Cu-S",
"density": 4.872448153788412,
"density_atomic": 0.04429016824421778,
"volume": 90.31349752260678,
"volume_molar": 13.597014865226232,
"formula_full": "Ba1 Cu1 S2",
"formula_reduced": "BaCuS2",
"formula_anonymous": "ABC2",
"energy": -19.30712158,
"energy_per_atom": -4.826780395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.30112158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.153000Z",
"spacegroup": 119
},
{
"id": "mp-1040346",
"created_at": "2022-09-04T14:45:05.404428Z",
"structure_string": "K1 La1 Mg30 O32\n1.0\n8.666049 0.000000 0.000000\n0.000000 8.666049 0.000000\n0.000000 0.000000 8.770531\nK La Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 La\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.259658 0.241874 Mg\n0.000000 0.259658 0.758126 Mg\n0.000000 0.740342 0.241874 Mg\n0.000000 0.740342 0.758126 Mg\n0.500000 0.250847 0.248262 Mg\n0.500000 0.250847 0.751738 Mg\n0.500000 0.749153 0.248262 Mg\n0.500000 0.749153 0.751738 Mg\n0.259658 0.000000 0.241874 Mg\n0.259658 0.000000 0.758126 Mg\n0.250847 0.500000 0.248262 Mg\n0.250847 0.500000 0.751738 Mg\n0.740342 0.000000 0.241874 Mg\n0.740342 0.000000 0.758126 Mg\n0.749153 0.500000 0.248262 Mg\n0.749153 0.500000 0.751738 Mg\n0.252239 0.252239 0.000000 Mg\n0.258067 0.258067 0.500000 Mg\n0.252239 0.747761 0.000000 Mg\n0.258067 0.741933 0.500000 Mg\n0.747761 0.252239 0.000000 Mg\n0.741933 0.258067 0.500000 Mg\n0.747761 0.747761 0.000000 Mg\n0.741933 0.741933 0.500000 Mg\n0.275081 0.000000 0.000000 O\n0.270651 0.000000 0.500000 O\n0.254944 0.500000 0.000000 O\n0.254339 0.500000 0.500000 O\n0.724919 0.000000 0.000000 O\n0.729349 0.000000 0.500000 O\n0.745056 0.500000 0.000000 O\n0.745661 0.500000 0.500000 O\n0.249436 0.249436 0.250533 O\n0.249436 0.249436 0.749467 O\n0.249436 0.750564 0.250533 O\n0.249436 0.750564 0.749467 O\n0.750564 0.249436 0.250533 O\n0.750564 0.249436 0.749467 O\n0.750564 0.750564 0.250533 O\n0.750564 0.750564 0.749467 O\n0.000000 0.000000 0.253074 O\n0.000000 0.000000 0.746926 O\n0.000000 0.500000 0.251451 O\n0.000000 0.500000 0.748549 O\n0.500000 0.000000 0.251451 O\n0.500000 0.000000 0.748549 O\n0.500000 0.500000 0.250831 O\n0.500000 0.500000 0.749169 O\n0.000000 0.275081 0.000000 O\n0.000000 0.270651 0.500000 O\n0.000000 0.724919 0.000000 O\n0.000000 0.729349 0.500000 O\n0.500000 0.254944 0.000000 O\n0.500000 0.254339 0.500000 O\n0.500000 0.745056 0.000000 O\n0.500000 0.745661 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"La",
"Mg",
"O"
],
"chemical_system": "K-La-Mg-O",
"density": 3.5777048396909685,
"density_atomic": 0.09716543636781855,
"volume": 658.6704325366152,
"volume_molar": 6.197821967477469,
"formula_full": "K1 La1 Mg30 O32",
"formula_reduced": "KLaMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -401.01556459,
"energy_per_atom": -6.26586819671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.03156459,
"band_gap": 2.6787,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0123644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.585000Z",
"spacegroup": 123
},
{
"id": "mp-772810",
"created_at": "2022-09-04T14:45:05.598300Z",
"structure_string": "V4 Sb2 P6 O24\n1.0\n7.731805 -4.356657 0.000000\n7.731805 4.356657 0.000000\n5.276950 0.000000 7.135479\nV Sb P O\n4 2 6 24\ndirect\n0.146274 0.146274 0.146274 V\n0.353726 0.353726 0.353726 V\n0.646274 0.646274 0.646274 V\n0.853726 0.853726 0.853726 V\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.461220 0.750000 0.038780 P\n0.750000 0.038780 0.461220 P\n0.038780 0.461220 0.750000 P\n0.961220 0.538780 0.250000 P\n0.250000 0.961220 0.538780 P\n0.538780 0.250000 0.961220 P\n0.507816 0.301689 0.116461 O\n0.116461 0.507816 0.301689 O\n0.267699 0.915976 0.061144 O\n0.301689 0.116461 0.507816 O\n0.616461 0.801689 0.007816 O\n0.438856 0.584024 0.232301 O\n0.915976 0.061144 0.267699 O\n0.584024 0.232301 0.438856 O\n0.992184 0.383539 0.198311 O\n0.232301 0.438856 0.584024 O\n0.938856 0.732301 0.084024 O\n0.198311 0.992184 0.383539 O\n0.801689 0.007816 0.616461 O\n0.061144 0.267699 0.915976 O\n0.767699 0.561144 0.415976 O\n0.007816 0.616461 0.801689 O\n0.415976 0.767699 0.561144 O\n0.084024 0.938856 0.732301 O\n0.561144 0.415976 0.767699 O\n0.383539 0.198311 0.992184 O\n0.698311 0.883539 0.492184 O\n0.732301 0.084024 0.938856 O\n0.883539 0.492184 0.698311 O\n0.492184 0.698311 0.883539 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"V",
"Sb",
"P",
"O"
],
"chemical_system": "O-P-Sb-V",
"density": 3.5134308753655494,
"density_atomic": 0.07488849643268528,
"volume": 480.71468536371503,
"volume_molar": 8.041476390720566,
"formula_full": "V4 Sb2 P6 O24",
"formula_reduced": "V2Sb(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -285.84447274,
"energy_per_atom": -7.940124242777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.55647274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.794000Z",
"spacegroup": 167
}
]
}