HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12170",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12168",
"results": [
{
"id": "mp-1376631",
"created_at": "2022-09-04T14:40:42.848397Z",
"structure_string": "Zn4 Cu8 O16\n1.0\n2.926274 0.007202 0.000089\n0.021820 8.904080 -0.005955\n0.000304 -0.006822 10.345258\nZn Cu O\n4 8 16\ndirect\n0.739774 0.242231 0.344557 Zn\n0.256737 0.756373 0.659568 Zn\n0.752598 0.745399 0.159118 Zn\n0.242361 0.258581 0.840439 Zn\n0.249053 0.413201 0.102531 Cu\n0.753252 0.087400 0.603021 Cu\n0.252586 0.914156 0.397726 Cu\n0.748686 0.588346 0.897829 Cu\n0.748998 0.559066 0.382325 Cu\n0.253034 0.441952 0.617218 Cu\n0.755299 0.062410 0.117224 Cu\n0.253406 0.943117 0.883725 Cu\n0.252022 0.905960 0.070986 O\n0.752795 0.100597 0.929227 O\n0.246248 0.402785 0.430337 O\n0.749608 0.599610 0.570361 O\n0.258490 0.028761 0.716007 O\n0.750163 0.973602 0.285378 O\n0.249258 0.529122 0.784621 O\n0.748390 0.468151 0.216014 O\n0.244361 0.620920 0.035399 O\n0.749575 0.381893 0.965085 O\n0.239678 0.120909 0.465432 O\n0.762357 0.881834 0.533365 O\n0.746248 0.789563 0.823783 O\n0.258888 0.211895 0.175731 O\n0.258537 0.712928 0.321690 O\n0.751423 0.288217 0.677422 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-O-Zn",
"density": 6.320501390109314,
"density_atomic": 0.10387606147057875,
"volume": 269.55199883016894,
"volume_molar": 5.797428853909402,
"formula_full": "Zn4 Cu8 O16",
"formula_reduced": "Zn(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -144.13516335,
"energy_per_atom": -5.1476844053571424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.14316335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2560235,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.020000Z",
"spacegroup": 2
},
{
"id": "mp-1389901",
"created_at": "2022-09-04T14:40:42.851369Z",
"structure_string": "V4 O7 F5\n1.0\n-5.280558 0.000000 0.000000\n2.580181 4.615542 0.000000\n-0.132733 -2.838458 -8.581339\nV O F\n4 7 5\ndirect\n0.315223 0.761371 0.756671 V\n0.541809 0.493310 0.522125 V\n0.726323 0.265520 0.258766 V\n0.035821 0.984007 0.017015 V\n0.432405 0.124249 0.621679 O\n0.591000 0.850389 0.902198 O\n0.578248 0.409850 0.335495 O\n0.409243 0.594863 0.657892 O\n0.397287 0.159409 0.082528 O\n0.942262 0.634789 0.118991 O\n0.894269 0.649626 0.588447 O\n0.066276 0.314527 0.408152 F\n0.085357 0.922959 0.832618 F\n0.054917 0.391776 0.873246 F\n0.528349 0.853821 0.370914 F\n0.901211 0.089533 0.153263 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.261167616107885,
"density_atomic": 0.07650016985528761,
"volume": 209.1498624155551,
"volume_molar": 7.872061946256916,
"formula_full": "V4 O7 F5",
"formula_reduced": "V4O7F5",
"formula_anonymous": "A4B5C7",
"energy": -92.78552866,
"energy_per_atom": -5.79909554125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.86652866,
"band_gap": 0.2586999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9964676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.217000Z",
"spacegroup": 1
},
{
"id": "mp-1211759",
"created_at": "2022-09-04T14:40:42.855729Z",
"structure_string": "K6 Yb2 F12\n1.0\n6.649785 0.000000 0.000000\n0.000000 6.380427 0.000000\n0.000000 6.300426 9.131810\nK Yb F\n6 2 12\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.445360 0.239828 0.746237 K\n0.554640 0.760172 0.253763 K\n0.945360 0.760172 0.753763 K\n0.054640 0.239828 0.246237 K\n0.000000 0.000000 0.000000 Yb\n0.500000 0.000000 0.500000 Yb\n0.723523 0.894911 0.931175 F\n0.276477 0.105089 0.068825 F\n0.223523 0.105089 0.568825 F\n0.776477 0.894911 0.431175 F\n0.057888 0.338358 0.774351 F\n0.942112 0.661642 0.225649 F\n0.557888 0.661642 0.725649 F\n0.442112 0.338358 0.274351 F\n0.177811 0.768775 0.948858 F\n0.822189 0.231225 0.051142 F\n0.677811 0.231225 0.551142 F\n0.322189 0.768775 0.448858 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Yb",
"F"
],
"chemical_system": "F-K-Yb",
"density": 3.4657387028240763,
"density_atomic": 0.05161973619236811,
"volume": 387.44870615896264,
"volume_molar": 11.666353228845757,
"formula_full": "K6 Yb2 F12",
"formula_reduced": "K3YbF6",
"formula_anonymous": "AB3C6",
"energy": -95.37260964,
"energy_per_atom": -4.768630482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.82860964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0072133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.799000Z",
"spacegroup": 14
},
{
"id": "mp-571608",
"created_at": "2022-09-04T14:40:42.870080Z",
"structure_string": "Yb6 Ag4\n1.0\n8.209102 0.000000 0.000000\n0.000000 8.209102 0.000000\n0.000000 0.000000 4.157930\nYb Ag\n6 4\ndirect\n0.337916 0.837916 0.500000 Yb\n0.837916 0.662084 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.662084 0.162084 0.500000 Yb\n0.162084 0.337916 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.870726 0.370726 0.000000 Ag\n0.129274 0.629274 0.000000 Ag\n0.370726 0.129274 0.000000 Ag\n0.629274 0.870726 0.000000 Ag\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Yb",
"Ag"
],
"chemical_system": "Ag-Yb",
"density": 8.709898551822635,
"density_atomic": 0.035688765248912874,
"volume": 280.2002235228526,
"volume_molar": 16.874051870380814,
"formula_full": "Yb6 Ag4",
"formula_reduced": "Yb3Ag2",
"formula_anonymous": "A2B3",
"energy": -24.21567296,
"energy_per_atom": -2.421567296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.21567296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.548000Z",
"spacegroup": 127
},
{
"id": "mp-757674",
"created_at": "2022-09-04T14:40:42.874670Z",
"structure_string": "Mg17 Si16 O48\n1.0\n8.933341 0.000000 0.000000\n0.000000 9.488114 0.000000\n0.000000 0.134818 10.858863\nMg Si O\n17 16 48\ndirect\n0.103018 0.011020 0.753081 Mg\n0.738980 0.003336 0.751509 Mg\n0.261919 0.000000 0.500000 Mg\n0.895862 0.000000 0.000000 Mg\n0.261736 0.000000 0.000000 Mg\n0.103018 0.988980 0.246919 Mg\n0.738980 0.996664 0.248491 Mg\n0.895686 0.000000 0.500000 Mg\n0.764666 0.500000 0.500000 Mg\n0.130520 0.500000 0.500000 Mg\n0.440742 0.500000 0.500000 Mg\n0.609876 0.499383 0.248350 Mg\n0.759492 0.500000 0.000000 Mg\n0.251788 0.497983 0.244244 Mg\n0.402743 0.500000 0.000000 Mg\n0.609876 0.500617 0.751650 Mg\n0.251788 0.502017 0.755756 Mg\n0.589481 0.208838 0.906942 Si\n0.409512 0.206797 0.156420 Si\n0.412343 0.211732 0.655361 Si\n0.593291 0.206383 0.405017 Si\n0.091310 0.292566 0.907830 Si\n0.086688 0.268693 0.392428 Si\n0.912783 0.290649 0.658168 Si\n0.904096 0.285746 0.150896 Si\n0.091310 0.707434 0.092170 Si\n0.904096 0.714254 0.849104 Si\n0.086688 0.731307 0.607572 Si\n0.912783 0.709351 0.341832 Si\n0.412343 0.788268 0.344639 Si\n0.409512 0.793203 0.843580 Si\n0.589481 0.791162 0.093058 Si\n0.593291 0.793617 0.594983 Si\n0.744737 0.122850 0.907767 O\n0.747635 0.118649 0.404438 O\n0.255889 0.126447 0.654588 O\n0.254073 0.119568 0.158752 O\n0.096931 0.120022 0.914519 O\n0.900322 0.114047 0.157846 O\n0.903943 0.119457 0.663120 O\n0.088252 0.100422 0.407071 O\n0.482093 0.155547 0.520246 O\n0.476049 0.152456 0.019557 O\n0.523321 0.153156 0.269619 O\n0.522588 0.155215 0.769861 O\n0.018122 0.336025 0.263330 O\n0.022526 0.345835 0.770872 O\n0.973217 0.346201 0.016477 O\n0.983496 0.337137 0.513016 O\n0.409282 0.379701 0.160543 O\n0.414131 0.385964 0.660052 O\n0.595053 0.381741 0.911497 O\n0.602087 0.379855 0.411140 O\n0.247173 0.379246 0.909604 O\n0.242988 0.362175 0.401581 O\n0.750576 0.375028 0.154596 O\n0.761080 0.382499 0.654990 O\n0.247173 0.620754 0.090396 O\n0.761080 0.617501 0.345010 O\n0.750576 0.624972 0.845404 O\n0.242988 0.637825 0.598419 O\n0.414131 0.614036 0.339948 O\n0.409282 0.620299 0.839457 O\n0.595053 0.618259 0.088503 O\n0.602087 0.620145 0.588860 O\n0.022526 0.654165 0.229128 O\n0.018122 0.663975 0.736670 O\n0.973217 0.653799 0.983523 O\n0.983496 0.662863 0.486984 O\n0.523321 0.846844 0.730381 O\n0.482093 0.844453 0.479754 O\n0.476049 0.847544 0.980443 O\n0.522588 0.844785 0.230139 O\n0.900322 0.885953 0.842154 O\n0.096931 0.879978 0.085481 O\n0.088252 0.899578 0.592929 O\n0.903943 0.880543 0.336880 O\n0.254073 0.880432 0.841248 O\n0.255889 0.873553 0.345412 O\n0.744737 0.877150 0.092233 O\n0.747635 0.881351 0.595562 O\n",
"nsites": 81,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.9416986848207585,
"density_atomic": 0.08800490102073807,
"volume": 920.4032850501429,
"volume_molar": 6.842960664862178,
"formula_full": "Mg17 Si16 O48",
"formula_reduced": "Mg17(SiO3)16",
"formula_anonymous": "A16B17C48",
"energy": -604.40978628,
"energy_per_atom": -7.461849213333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -571.43378628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.562000Z",
"spacegroup": 3
},
{
"id": "mp-27081",
"created_at": "2022-09-04T14:40:42.879808Z",
"structure_string": "Li14 Fe8 P18 O64\n1.0\n13.857177 0.000000 0.000000\n0.000000 13.857177 0.000000\n0.000000 0.000000 6.387948\nLi Fe P O\n14 8 18 64\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.133868 Li\n0.500000 0.000000 0.633868 Li\n0.744642 0.106481 0.812021 Li\n0.606481 0.244642 0.312021 Li\n0.106481 0.255358 0.187979 Li\n0.244642 0.393519 0.687979 Li\n0.000000 0.500000 0.366132 Li\n0.000000 0.500000 0.866132 Li\n0.500000 0.500000 0.500000 Li\n0.755358 0.606481 0.687979 Li\n0.893519 0.744642 0.187979 Li\n0.393519 0.755358 0.312021 Li\n0.255358 0.893519 0.812021 Li\n0.196768 0.121095 0.623581 Fe\n0.878905 0.196768 0.376419 Fe\n0.378905 0.303232 0.123581 Fe\n0.696768 0.378905 0.876419 Fe\n0.303232 0.621095 0.876419 Fe\n0.621095 0.696768 0.123581 Fe\n0.121095 0.803232 0.376419 Fe\n0.803232 0.878905 0.623581 Fe\n0.000000 0.000000 0.500000 P\n0.692060 0.059995 0.383359 P\n0.246901 0.107336 0.133540 P\n0.559995 0.192060 0.883359 P\n0.892664 0.246901 0.866460 P\n0.392664 0.253099 0.633540 P\n0.059995 0.307940 0.616641 P\n0.746901 0.392664 0.366460 P\n0.192060 0.440005 0.116641 P\n0.500000 0.500000 0.000000 P\n0.807940 0.559995 0.116641 P\n0.253099 0.607336 0.366460 P\n0.940005 0.692060 0.616641 P\n0.607336 0.746901 0.633540 P\n0.107336 0.753099 0.866460 P\n0.440005 0.807940 0.883359 P\n0.753099 0.892664 0.133540 P\n0.307940 0.940005 0.383359 P\n0.728696 0.005547 0.170405 O\n0.742125 0.013072 0.573116 O\n0.583035 0.056623 0.385566 O\n0.065001 0.060462 0.649161 O\n0.939538 0.065001 0.350839 O\n0.556623 0.083035 0.885566 O\n0.187982 0.106481 0.932381 O\n0.179985 0.139957 0.312307 O\n0.338119 0.158181 0.624380 O\n0.341819 0.161881 0.124380 O\n0.730442 0.163750 0.352561 O\n0.860043 0.179985 0.687693 O\n0.893519 0.187982 0.067619 O\n0.505547 0.228696 0.670405 O\n0.663750 0.230442 0.852561 O\n0.513072 0.242125 0.073116 O\n0.013072 0.257875 0.426884 O\n0.163750 0.269558 0.647439 O\n0.005547 0.271304 0.829595 O\n0.393519 0.312018 0.432381 O\n0.360043 0.320015 0.812307 O\n0.230442 0.336250 0.147439 O\n0.841819 0.338119 0.375620 O\n0.838119 0.341819 0.875620 O\n0.679985 0.360043 0.187693 O\n0.687982 0.393519 0.567619 O\n0.056623 0.416965 0.614434 O\n0.439538 0.434999 0.149161 O\n0.565001 0.439538 0.850839 O\n0.083035 0.443377 0.114434 O\n0.242125 0.486928 0.926884 O\n0.228696 0.494453 0.329595 O\n0.771304 0.505547 0.329595 O\n0.757875 0.513072 0.926884 O\n0.916965 0.556623 0.114434 O\n0.434999 0.560462 0.850839 O\n0.560462 0.565001 0.149161 O\n0.943377 0.583035 0.614434 O\n0.312018 0.606481 0.567619 O\n0.320015 0.639957 0.187693 O\n0.161881 0.658181 0.875620 O\n0.158181 0.661881 0.375620 O\n0.769558 0.663750 0.147439 O\n0.639957 0.679985 0.812307 O\n0.606481 0.687982 0.432381 O\n0.994453 0.728696 0.829595 O\n0.836250 0.730442 0.647439 O\n0.986928 0.742125 0.426884 O\n0.486928 0.757875 0.073116 O\n0.336250 0.769558 0.852561 O\n0.494453 0.771304 0.670405 O\n0.106481 0.812018 0.067619 O\n0.139957 0.820015 0.687693 O\n0.269558 0.836250 0.352561 O\n0.658181 0.838119 0.124380 O\n0.661881 0.841819 0.624380 O\n0.820015 0.860043 0.312307 O\n0.812018 0.893519 0.932381 O\n0.443377 0.916965 0.885566 O\n0.060462 0.934999 0.350839 O\n0.934999 0.939538 0.649161 O\n0.416965 0.943377 0.385566 O\n0.257875 0.986928 0.573116 O\n0.271304 0.994453 0.170405 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.8772900054710946,
"density_atomic": 0.08478566649603435,
"volume": 1226.6224268563644,
"volume_molar": 7.10278164798253,
"formula_full": "Li14 Fe8 P18 O64",
"formula_reduced": "Li7Fe4P9O32",
"formula_anonymous": "A4B7C9D32",
"energy": -771.0898244399999,
"energy_per_atom": -7.414325234999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -709.07382444,
"band_gap": 2.1625,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.2765585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.456000Z",
"spacegroup": 114
},
{
"id": "mp-1187391",
"created_at": "2022-09-04T14:40:42.883097Z",
"structure_string": "Tc6 C2\n1.0\n2.668607 -4.622163 0.000000\n2.668607 4.622163 0.000000\n0.000000 0.000000 4.097025\nTc C\n6 2\ndirect\n0.174353 0.348706 0.250000 Tc\n0.651294 0.825647 0.250000 Tc\n0.174353 0.825647 0.250000 Tc\n0.825647 0.651294 0.750000 Tc\n0.348706 0.174353 0.750000 Tc\n0.825647 0.174353 0.750000 Tc\n0.333333 0.666667 0.750000 C\n0.666667 0.333333 0.250000 C\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tc",
"C"
],
"chemical_system": "C-Tc",
"density": 10.055119078677807,
"density_atomic": 0.07915192831006918,
"volume": 101.07144792052141,
"volume_molar": 7.608331077429865,
"formula_full": "Tc6 C2",
"formula_reduced": "Tc3C",
"formula_anonymous": "AB3",
"energy": -72.2596141,
"energy_per_atom": -9.0324517625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.2596141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0280034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.342000Z",
"spacegroup": 194
},
{
"id": "mp-758217",
"created_at": "2022-09-04T14:40:42.882812Z",
"structure_string": "Li6 V4 H8 O4 F20\n1.0\n6.435550 0.000000 0.000000\n0.000000 7.844526 0.000000\n0.000000 7.111686 9.507502\nLi V H O F\n6 4 8 4 20\ndirect\n0.727101 0.717046 0.776897 Li\n0.733467 0.231639 0.770689 Li\n0.277432 0.773523 0.729138 Li\n0.266533 0.231639 0.270689 Li\n0.722568 0.773523 0.229138 Li\n0.272899 0.717046 0.276897 Li\n0.018549 0.746002 0.002840 V\n0.480230 0.249581 0.002146 V\n0.981451 0.746002 0.502840 V\n0.519770 0.249581 0.502146 V\n0.073128 0.363063 0.967458 H\n0.413841 0.899497 0.955608 H\n0.924683 0.119695 0.530987 H\n0.926872 0.363063 0.467458 H\n0.588865 0.636688 0.526757 H\n0.586159 0.899497 0.455608 H\n0.075317 0.119695 0.030987 H\n0.411135 0.636688 0.026757 H\n0.165177 0.243428 0.996233 O\n0.328318 0.769376 0.985595 O\n0.834823 0.243428 0.496233 O\n0.671682 0.769376 0.485595 O\n0.773538 0.266486 0.989198 F\n0.019375 0.653452 0.885355 F\n0.734691 0.720039 0.017753 F\n0.991167 0.021673 0.843511 F\n0.936929 0.478016 0.665606 F\n0.504860 0.116212 0.901836 F\n0.983867 0.844462 0.618552 F\n0.477879 0.546829 0.822249 F\n0.226462 0.266486 0.489198 F\n0.525698 0.952322 0.681067 F\n0.980625 0.653452 0.385355 F\n0.559570 0.373354 0.604070 F\n0.008833 0.021673 0.343511 F\n0.265309 0.720039 0.517753 F\n0.063071 0.478016 0.165606 F\n0.495140 0.116212 0.401836 F\n0.016133 0.844462 0.118552 F\n0.522121 0.546829 0.322249 F\n0.474302 0.952322 0.181067 F\n0.440430 0.373354 0.104070 F\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Li",
"V",
"H",
"O",
"F"
],
"chemical_system": "F-H-Li-O-V",
"density": 2.412892010241077,
"density_atomic": 0.08750452050070667,
"volume": 479.9752031057734,
"volume_molar": 6.882091034315611,
"formula_full": "Li6 V4 H8 O4 F20",
"formula_reduced": "Li3V2H4(OF5)2",
"formula_anonymous": "A2B2C3D4E10",
"energy": -241.45692019,
"energy_per_atom": -5.748974290238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.66892019,
"band_gap": 0.7545000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0032131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.211000Z",
"spacegroup": 7
},
{
"id": "mp-556741",
"created_at": "2022-09-04T14:40:42.885423Z",
"structure_string": "K2 Na2 Th2 F12\n1.0\n3.190692 -5.526440 0.000000\n3.190692 5.526440 0.000000\n0.000000 0.000000 7.976591\nK Na Th F\n2 2 2 12\ndirect\n0.666667 0.333333 0.391262 K\n0.333333 0.666667 0.608738 K\n0.000000 0.000000 0.234529 Na\n0.000000 0.000000 0.765471 Na\n0.333333 0.666667 0.121263 Th\n0.666667 0.333333 0.878737 Th\n0.276168 0.892740 0.321270 F\n0.924059 0.610714 0.097091 F\n0.389286 0.313344 0.097091 F\n0.610714 0.686656 0.902909 F\n0.892740 0.616572 0.678730 F\n0.723832 0.107260 0.678730 F\n0.313344 0.924059 0.902909 F\n0.075941 0.389286 0.902909 F\n0.107260 0.383428 0.321270 F\n0.686656 0.075941 0.097091 F\n0.616572 0.723832 0.321270 F\n0.383428 0.276168 0.678730 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Na",
"Th",
"F"
],
"chemical_system": "F-K-Na-Th",
"density": 4.818209012841291,
"density_atomic": 0.06398745579926446,
"volume": 281.3051366891026,
"volume_molar": 9.411439609182311,
"formula_full": "K2 Na2 Th2 F12",
"formula_reduced": "KNaThF6",
"formula_anonymous": "ABCD6",
"energy": -112.55862161,
"energy_per_atom": -6.253256756111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.01462161,
"band_gap": 6.5711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.87e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.353000Z",
"spacegroup": 147
},
{
"id": "mp-1520844",
"created_at": "2022-09-04T14:40:42.953547Z",
"structure_string": "K1 Ca1 Y1 W1 O6\n1.0\n0.000000 -4.174876 -4.174876\n4.174876 -0.000000 -4.174876\n4.174876 -4.174876 0.000000\nK Ca Y W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 W\n0.766741 0.233259 0.233259 O\n0.233259 0.766741 0.766741 O\n0.766741 0.233259 0.766741 O\n0.233259 0.766741 0.233259 O\n0.766741 0.766741 0.233259 O\n0.233259 0.233259 0.766741 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Y",
"W",
"O"
],
"chemical_system": "Ca-K-O-W-Y",
"density": 5.110782604574538,
"density_atomic": 0.06871305564179794,
"volume": 145.532750750165,
"volume_molar": 8.764187102074892,
"formula_full": "K1 Ca1 Y1 W1 O6",
"formula_reduced": "KCaYWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.92747528000001,
"energy_per_atom": -8.092747528,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.36747528,
"band_gap": 2.8433,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.590000Z",
"spacegroup": 216
},
{
"id": "mp-1207722",
"created_at": "2022-09-04T14:40:42.887072Z",
"structure_string": "W2 N2 Cl12\n1.0\n3.279186 6.183992 0.000000\n-3.279186 6.183992 0.000000\n0.000000 2.587139 12.381853\nW N Cl\n2 2 12\ndirect\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.880942 0.119058 0.750000 N\n0.119058 0.880942 0.250000 N\n0.466731 0.707412 0.599444 Cl\n0.533269 0.292588 0.400556 Cl\n0.292588 0.533269 0.900556 Cl\n0.707412 0.466731 0.099444 Cl\n0.378210 0.191246 0.653052 Cl\n0.621790 0.808754 0.346948 Cl\n0.808754 0.621790 0.846948 Cl\n0.191246 0.378210 0.153052 Cl\n0.805585 0.879333 0.038798 Cl\n0.194415 0.120667 0.961202 Cl\n0.120667 0.194415 0.461202 Cl\n0.879333 0.805585 0.538798 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"W",
"N",
"Cl"
],
"chemical_system": "Cl-N-W",
"density": 2.715251672833204,
"density_atomic": 0.03186173147039245,
"volume": 502.169821337802,
"volume_molar": 18.900858434501842,
"formula_full": "W2 N2 Cl12",
"formula_reduced": "WNCl6",
"formula_anonymous": "ABC6",
"energy": -73.72670403,
"energy_per_atom": -4.607919001875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.35870403,
"band_gap": 1.805,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9997469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.455000Z",
"spacegroup": 15
},
{
"id": "mp-760124",
"created_at": "2022-09-04T14:40:42.891492Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.798665 0.000000 0.000000\n4.884340 8.498192 0.000000\n0.020538 0.011969 13.906764\nLi V P O\n12 6 16 58\ndirect\n0.777131 0.919696 0.939929 Li\n0.333707 0.900619 0.438653 Li\n0.674426 0.659732 0.114872 Li\n0.313422 0.776023 0.938815 Li\n0.913013 0.311459 0.941920 Li\n0.233949 0.661339 0.559098 Li\n0.763193 0.333770 0.436267 Li\n0.092032 0.681341 0.063567 Li\n0.664760 0.097890 0.559309 Li\n0.101093 0.232868 0.558946 Li\n0.225320 0.095797 0.060536 Li\n0.987061 0.963232 0.491742 Li\n0.432968 0.565349 0.751005 V\n0.564078 0.432443 0.245612 V\n0.995936 0.568941 0.256894 V\n0.000880 0.433468 0.748434 V\n0.568252 0.001236 0.750012 V\n0.437944 0.000005 0.251432 V\n0.772333 0.910063 0.157079 P\n0.915762 0.775751 0.658465 P\n0.316900 0.911800 0.657918 P\n0.666703 0.668102 0.871995 P\n0.664784 0.662351 0.372259 P\n0.321466 0.772436 0.157709 P\n0.228542 0.687062 0.342815 P\n0.908929 0.320278 0.157322 P\n0.086479 0.679426 0.844577 P\n0.770101 0.316035 0.655056 P\n0.684414 0.231126 0.841383 P\n0.334382 0.331532 0.626905 P\n0.325307 0.337536 0.129071 P\n0.689563 0.086089 0.342782 P\n0.087486 0.226876 0.342462 P\n0.232262 0.088975 0.841717 P\n0.778966 0.007466 0.432880 O\n0.745008 0.918138 0.659290 O\n0.999866 0.752059 0.936408 O\n0.922030 0.745974 0.159562 O\n0.629762 0.883039 0.178463 O\n0.673619 0.815094 0.832921 O\n0.473904 0.907546 0.670257 O\n0.245166 0.999230 0.932247 O\n0.334913 0.922558 0.155361 O\n0.809833 0.668933 0.327447 O\n0.917769 0.618887 0.665383 O\n0.510696 0.811414 0.332176 O\n0.666899 0.668567 0.980263 O\n0.664742 0.657326 0.479040 O\n0.512250 0.674559 0.834029 O\n0.889431 0.486137 0.173102 O\n0.813547 0.515553 0.831961 O\n0.338112 0.743829 0.660919 O\n0.213150 0.793739 0.249285 O\n0.220331 0.781521 0.431575 O\n0.244738 0.753964 0.068794 O\n0.489459 0.629991 0.173469 O\n0.673614 0.509810 0.328676 O\n0.250909 0.665256 0.842412 O\n0.619098 0.473211 0.669401 O\n0.917655 0.336815 0.659445 O\n0.989467 0.796412 0.758311 O\n0.008185 0.792976 0.577927 O\n0.997584 0.226281 0.431024 O\n0.086967 0.662678 0.339444 O\n0.385524 0.533582 0.333250 O\n0.744598 0.338536 0.157751 O\n0.320874 0.488211 0.667126 O\n0.522267 0.381838 0.823067 O\n0.769583 0.241212 0.926134 O\n0.774551 0.228023 0.564742 O\n0.787966 0.205115 0.744736 O\n0.661768 0.255024 0.338209 O\n0.175902 0.483835 0.172942 O\n0.100684 0.518408 0.822620 O\n0.469733 0.342709 0.175292 O\n0.320677 0.342942 0.022549 O\n0.335049 0.328328 0.519384 O\n0.491186 0.189693 0.668262 O\n0.094772 0.379047 0.332064 O\n0.191539 0.317417 0.668457 O\n0.662847 0.084879 0.841401 O\n0.792099 0.999089 0.249031 O\n0.753031 0.998331 0.067011 O\n0.532583 0.085212 0.332505 O\n0.331711 0.183182 0.170293 O\n0.380521 0.101358 0.822321 O\n0.082835 0.253191 0.841632 O\n0.004036 0.242337 0.068856 O\n0.001147 0.209475 0.248412 O\n0.252983 0.080060 0.341852 O\n0.226836 0.997607 0.568778 O\n0.210100 0.998142 0.751457 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.59898826390342,
"density_atomic": 0.07944531542218264,
"volume": 1158.0292621547305,
"volume_molar": 7.58023393575514,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.55819706,
"energy_per_atom": -7.560415185434783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.51219706,
"band_gap": 1.3717,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.00037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.640000Z",
"spacegroup": 1
}
]
}