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=formula_anonymous&page=141",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=139",
"results": [
{
"id": "mp-1228578",
"created_at": "2022-09-04T14:47:20.409795Z",
"structure_string": "Ba2 Ta15 O32\n1.0\n7.864923 0.000000 0.000000\n3.929236 6.814224 0.000000\n3.929967 2.266441 11.983639\nBa Ta O\n2 15 32\ndirect\n0.850649 0.874296 0.418065 Ba\n0.142534 0.149708 0.581935 Ba\n0.425600 0.306079 0.296903 Ta\n0.970628 0.427464 0.297651 Ta\n0.304464 0.970779 0.297963 Ta\n0.573285 0.695192 0.702518 Ta\n0.028586 0.575027 0.702368 Ta\n0.695965 0.029596 0.702591 Ta\n0.499751 0.500578 0.499998 Ta\n0.944472 0.183064 0.097239 Ta\n0.775244 0.944405 0.097295 Ta\n0.182836 0.775502 0.097307 Ta\n0.055755 0.817025 0.902735 Ta\n0.224790 0.055584 0.902717 Ta\n0.817111 0.224749 0.902711 Ta\n0.638780 0.638739 0.084170 Ta\n0.361500 0.361241 0.915830 Ta\n0.571824 0.166555 0.000638 O\n0.260989 0.571856 0.000583 O\n0.166558 0.261052 0.000611 O\n0.428192 0.833354 0.999439 O\n0.738969 0.428177 0.999413 O\n0.833525 0.738994 0.999316 O\n0.542923 0.316125 0.404705 O\n0.735185 0.542976 0.404742 O\n0.317229 0.735160 0.404627 O\n0.457283 0.682805 0.595280 O\n0.264248 0.456469 0.595428 O\n0.682872 0.264530 0.595217 O\n0.440823 0.032098 0.379436 O\n0.148081 0.440811 0.379481 O\n0.031597 0.148484 0.379318 O\n0.559054 0.968634 0.620597 O\n0.851885 0.559427 0.620645 O\n0.967999 0.852230 0.620509 O\n0.697328 0.136457 0.205759 O\n0.960508 0.697386 0.205626 O\n0.136329 0.960760 0.205716 O\n0.302823 0.863643 0.794326 O\n0.039482 0.302763 0.794174 O\n0.863534 0.039588 0.794398 O\n0.841240 0.428012 0.187722 O\n0.542925 0.841234 0.187746 O\n0.428086 0.543444 0.187544 O\n0.158886 0.571948 0.812366 O\n0.456925 0.158808 0.812326 O\n0.571924 0.456886 0.812293 O\n0.262247 0.262303 0.213400 O\n0.737577 0.738007 0.786593 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta",
"density": 9.05155874020608,
"density_atomic": 0.0762950709909433,
"volume": 642.2433240256976,
"volume_molar": 7.893223876434777,
"formula_full": "Ba2 Ta15 O32",
"formula_reduced": "Ba2Ta15O32",
"formula_anonymous": "A2B15C32",
"energy": -497.3310208099999,
"energy_per_atom": -10.149612669591836,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.34702081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0142977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.135000Z",
"spacegroup": 1
},
{
"id": "mp-28675",
"created_at": "2022-09-04T14:46:55.821597Z",
"structure_string": "Ba2 Nb15 O32\n1.0\n12.298006 -3.949517 0.000000\n12.298006 3.949517 0.000000\n11.029615 0.000000 6.722146\nBa Nb O\n2 15 32\ndirect\n0.638625 0.638625 0.638625 Ba\n0.361375 0.361375 0.361375 Ba\n0.860776 0.860776 0.860776 Nb\n0.139224 0.139224 0.139224 Nb\n0.726332 0.556358 0.315928 Nb\n0.315928 0.726332 0.556358 Nb\n0.556358 0.315928 0.726332 Nb\n0.273668 0.443642 0.684072 Nb\n0.684072 0.273668 0.443642 Nb\n0.443642 0.684072 0.273668 Nb\n0.921569 0.810677 0.469316 Nb\n0.469316 0.921569 0.810677 Nb\n0.810677 0.469316 0.921569 Nb\n0.078431 0.189323 0.530684 Nb\n0.530684 0.078431 0.189323 Nb\n0.189323 0.530684 0.078431 Nb\n0.000000 0.000000 0.000000 Nb\n0.956365 0.184327 0.763693 O\n0.763693 0.956365 0.184327 O\n0.184327 0.763693 0.956365 O\n0.043635 0.815673 0.236307 O\n0.236307 0.043635 0.815673 O\n0.815673 0.236307 0.043635 O\n0.470268 0.352393 0.057378 O\n0.057378 0.470268 0.352393 O\n0.352393 0.057378 0.470268 O\n0.529732 0.647607 0.942622 O\n0.942622 0.529732 0.647607 O\n0.647607 0.942622 0.529732 O\n0.069600 0.958320 0.659609 O\n0.659609 0.069600 0.958320 O\n0.958320 0.659609 0.069600 O\n0.930400 0.041680 0.340391 O\n0.340391 0.930400 0.041680 O\n0.537084 0.800726 0.366291 O\n0.800726 0.366291 0.537084 O\n0.366291 0.537084 0.800726 O\n0.462916 0.199274 0.633709 O\n0.199274 0.633709 0.462916 O\n0.633709 0.462916 0.199274 O\n0.762738 0.073058 0.663369 O\n0.073058 0.663369 0.762738 O\n0.663369 0.762738 0.073058 O\n0.237262 0.926942 0.336631 O\n0.926942 0.336631 0.237262 O\n0.336631 0.237262 0.926942 O\n0.238094 0.238094 0.238094 O\n0.761906 0.761906 0.761906 O\n0.041680 0.340391 0.930400 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 5.544148875556824,
"density_atomic": 0.07503768990445331,
"volume": 653.0051772968022,
"volume_molar": 8.025487948347141,
"formula_full": "Ba2 Nb15 O32",
"formula_reduced": "Ba2Nb15O32",
"formula_anonymous": "A2B15C32",
"energy": -460.20748168000006,
"energy_per_atom": -9.391989422040817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.22348168,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0012135,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.869000Z",
"spacegroup": 148
},
{
"id": "mp-28530",
"created_at": "2022-09-04T14:41:52.395797Z",
"structure_string": "K2 Ta15 O32\n1.0\n12.273436 -3.936287 0.000000\n12.273436 3.936287 0.000000\n11.011006 0.000000 6.699950\nK Ta O\n2 15 32\ndirect\n0.859462 0.859462 0.859462 K\n0.140538 0.140538 0.140538 K\n0.500000 0.500000 0.500000 Ta\n0.298249 0.974521 0.429304 Ta\n0.429304 0.298249 0.974521 Ta\n0.974521 0.429304 0.298249 Ta\n0.701751 0.025479 0.570696 Ta\n0.570696 0.701751 0.025479 Ta\n0.025479 0.570696 0.701751 Ta\n0.185724 0.771254 0.946554 Ta\n0.946554 0.185724 0.771254 Ta\n0.771254 0.946554 0.185724 Ta\n0.814276 0.228746 0.053446 Ta\n0.053446 0.814276 0.228746 Ta\n0.228746 0.053446 0.814276 Ta\n0.637346 0.637346 0.637346 Ta\n0.362654 0.362654 0.362654 Ta\n0.324674 0.737573 0.534394 O\n0.534394 0.324674 0.737573 O\n0.737573 0.534394 0.324674 O\n0.675326 0.262427 0.465606 O\n0.465606 0.675326 0.262427 O\n0.262427 0.465606 0.675326 O\n0.032247 0.151277 0.445114 O\n0.445114 0.032247 0.151277 O\n0.151277 0.445114 0.032247 O\n0.967753 0.848723 0.554886 O\n0.554886 0.967753 0.848723 O\n0.848723 0.554886 0.967753 O\n0.263163 0.263163 0.263163 O\n0.736837 0.736837 0.736837 O\n0.140422 0.960252 0.700675 O\n0.700675 0.140422 0.960252 O\n0.960252 0.700675 0.140422 O\n0.169442 0.259612 0.570829 O\n0.259612 0.570829 0.169442 O\n0.570829 0.169442 0.259612 O\n0.830558 0.740388 0.429171 O\n0.740388 0.429171 0.830558 O\n0.429171 0.830558 0.740388 O\n0.457838 0.154759 0.571072 O\n0.154759 0.571072 0.457838 O\n0.571072 0.457838 0.154759 O\n0.542162 0.845241 0.428928 O\n0.845241 0.428928 0.542162 O\n0.428928 0.542162 0.845241 O\n0.039748 0.299325 0.859578 O\n0.299325 0.859578 0.039748 O\n0.859578 0.039748 0.299325 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"K",
"Ta",
"O"
],
"chemical_system": "K-O-Ta",
"density": 8.475916255242234,
"density_atomic": 0.07569054014166259,
"volume": 647.3728408899116,
"volume_molar": 7.956266065388023,
"formula_full": "K2 Ta15 O32",
"formula_reduced": "K2Ta15O32",
"formula_anonymous": "A2B15C32",
"energy": -491.9859747599999,
"energy_per_atom": -10.040530097142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.00197476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.00503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.281000Z",
"spacegroup": 148
},
{
"id": "mp-34891",
"created_at": "2022-09-04T14:42:14.649170Z",
"structure_string": "Li2 Mn15 O32\n1.0\n19.300896 -2.911625 0.000000\n19.300896 2.911625 0.000000\n18.861665 0.000000 5.023918\nLi Mn O\n2 15 32\ndirect\n0.156510 0.156510 0.156510 Li\n0.844711 0.844711 0.844711 Li\n0.623189 0.132469 0.623189 Mn\n0.132469 0.623189 0.623189 Mn\n0.871148 0.379886 0.871148 Mn\n0.623189 0.623189 0.132469 Mn\n0.379886 0.871148 0.871148 Mn\n0.124960 0.624294 0.124960 Mn\n0.999522 0.999522 0.999522 Mn\n0.094766 0.094766 0.094766 Mn\n0.871148 0.871148 0.379886 Mn\n0.624294 0.124960 0.124960 Mn\n0.377194 0.870212 0.377194 Mn\n0.124960 0.124960 0.624294 Mn\n0.249698 0.249698 0.249698 Mn\n0.870212 0.377194 0.377194 Mn\n0.377194 0.377194 0.870212 Mn\n0.790077 0.319061 0.319061 O\n0.441930 0.441930 0.441930 O\n0.319061 0.319061 0.790077 O\n0.319061 0.790077 0.319061 O\n0.025741 0.574582 0.574582 O\n0.928850 0.464429 0.928850 O\n0.689927 0.689927 0.689927 O\n0.574582 0.574582 0.025741 O\n0.809861 0.809861 0.809861 O\n0.928850 0.928850 0.464429 O\n0.574582 0.025741 0.574582 O\n0.464429 0.928850 0.928850 O\n0.270996 0.831002 0.831002 O\n0.167983 0.729038 0.167983 O\n0.941185 0.941185 0.941185 O\n0.831002 0.831002 0.270996 O\n0.059279 0.059279 0.059279 O\n0.167983 0.167983 0.729038 O\n0.831002 0.270996 0.831002 O\n0.729038 0.167983 0.167983 O\n0.519095 0.082282 0.082282 O\n0.418832 0.978402 0.418832 O\n0.190740 0.190740 0.190740 O\n0.308391 0.308391 0.308391 O\n0.082282 0.082282 0.519095 O\n0.418832 0.418832 0.978402 O\n0.082281 0.519095 0.082282 O\n0.978402 0.418832 0.418832 O\n0.683955 0.207633 0.683955 O\n0.558886 0.558886 0.558886 O\n0.683955 0.683955 0.207633 O\n0.207633 0.683955 0.683955 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9698675395851555,
"density_atomic": 0.0867781988575196,
"volume": 564.6579514798722,
"volume_molar": 6.939693194010286,
"formula_full": "Li2 Mn15 O32",
"formula_reduced": "Li2Mn15O32",
"formula_anonymous": "A2B15C32",
"energy": -383.73007751,
"energy_per_atom": -7.831226071632653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.72607751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.7555508,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.597000Z",
"spacegroup": 160
},
{
"id": "mp-1173598",
"created_at": "2022-09-04T14:40:14.171360Z",
"structure_string": "Sr15 La2 Cl36\n1.0\n4.326368 0.000111 2.497989\n1.442227 4.078902 2.497989\n-0.174175 -0.123160 85.232705\nSr La Cl\n15 2 36\ndirect\n0.992757 0.992757 0.001270 Sr\n0.997564 0.997564 0.059251 Sr\n0.000827 0.000827 0.117504 Sr\n0.001032 0.001032 0.176292 Sr\n0.000803 0.000803 0.235151 Sr\n0.000741 0.000741 0.352813 Sr\n0.000764 0.000764 0.293982 Sr\n0.000731 0.000731 0.411634 Sr\n0.000819 0.000819 0.470442 Sr\n0.001056 0.001056 0.529228 Sr\n0.001208 0.001208 0.588025 Sr\n0.000322 0.000322 0.705823 Sr\n0.000622 0.000622 0.646950 Sr\n0.002221 0.002221 0.764317 Sr\n0.996060 0.996060 0.883037 Sr\n0.975861 0.975861 0.827824 La\n0.976000 0.976000 0.945380 La\n0.237979 0.237979 0.016824 Cl\n0.247530 0.247530 0.073965 Cl\n0.249399 0.249399 0.132458 Cl\n0.746659 0.746659 0.044704 Cl\n0.249635 0.249635 0.191240 Cl\n0.748227 0.748227 0.103254 Cl\n0.749845 0.749845 0.161795 Cl\n0.249498 0.249498 0.250087 Cl\n0.749897 0.749897 0.220611 Cl\n0.249405 0.249405 0.308930 Cl\n0.749800 0.749800 0.279446 Cl\n0.249401 0.249401 0.367755 Cl\n0.249439 0.249439 0.426568 Cl\n0.749720 0.749720 0.338287 Cl\n0.249587 0.249587 0.485369 Cl\n0.749718 0.749718 0.397113 Cl\n0.249691 0.249691 0.544175 Cl\n0.749810 0.749810 0.455916 Cl\n0.749947 0.749947 0.514716 Cl\n0.249459 0.249459 0.603036 Cl\n0.749983 0.749983 0.573538 Cl\n0.248961 0.248961 0.661948 Cl\n0.749513 0.749513 0.632440 Cl\n0.250480 0.250480 0.720502 Cl\n0.241097 0.241097 0.780990 Cl\n0.749193 0.749193 0.691317 Cl\n0.750468 0.750468 0.749921 Cl\n0.285907 0.285907 0.831919 Cl\n0.517175 0.517175 0.849909 Cl\n0.765069 0.765069 0.806177 Cl\n0.229791 0.229791 0.900612 Cl\n0.736549 0.736549 0.870016 Cl\n0.285324 0.285324 0.949633 Cl\n0.518198 0.518198 0.967374 Cl\n0.764098 0.764098 0.923976 Cl\n0.734159 0.734159 0.988084 Cl\n",
"nsites": 53,
"nelements": 3,
"elements": [
"Sr",
"La",
"Cl"
],
"chemical_system": "Cl-La-Sr",
"density": 3.161219656179489,
"density_atomic": 0.035175385389019924,
"volume": 1506.7354462175722,
"volume_molar": 17.120326311704957,
"formula_full": "Sr15 La2 Cl36",
"formula_reduced": "Sr15La2Cl36",
"formula_anonymous": "A2B15C36",
"energy": -252.59228905,
"energy_per_atom": -4.765892246226415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.48828905,
"band_gap": 2.5441000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0647528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.296000Z",
"spacegroup": 160
},
{
"id": "mp-1202260",
"created_at": "2022-09-04T14:39:20.818334Z",
"structure_string": "Lu4 Ni34\n1.0\n4.107223 -7.113918 0.000000\n4.107223 7.113918 0.000000\n0.000000 0.000000 7.999953\nLu Ni\n4 34\ndirect\n0.000000 0.000000 0.250000 Lu\n0.000000 0.000000 0.750000 Lu\n0.333333 0.666667 0.750000 Lu\n0.666667 0.333333 0.250000 Lu\n0.333333 0.666667 0.398095 Ni\n0.666667 0.333333 0.601905 Ni\n0.666667 0.333333 0.898095 Ni\n0.333333 0.666667 0.101905 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.327938 0.365809 0.250000 Ni\n0.634191 0.962128 0.250000 Ni\n0.037872 0.672062 0.250000 Ni\n0.634191 0.672062 0.250000 Ni\n0.037872 0.365809 0.250000 Ni\n0.327938 0.962128 0.250000 Ni\n0.672062 0.634191 0.750000 Ni\n0.365809 0.037872 0.750000 Ni\n0.962128 0.327938 0.750000 Ni\n0.365809 0.327938 0.750000 Ni\n0.962128 0.634191 0.750000 Ni\n0.672062 0.037872 0.750000 Ni\n0.165357 0.834643 0.519306 Ni\n0.165357 0.330714 0.519306 Ni\n0.669286 0.834643 0.519306 Ni\n0.834643 0.165357 0.480694 Ni\n0.834643 0.669286 0.480694 Ni\n0.330714 0.165357 0.480694 Ni\n0.834643 0.165357 0.019306 Ni\n0.834643 0.669286 0.019306 Ni\n0.330714 0.165357 0.019306 Ni\n0.165357 0.834643 0.980694 Ni\n0.165357 0.330714 0.980694 Ni\n0.669286 0.834643 0.980694 Ni\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Lu",
"Ni"
],
"chemical_system": "Lu-Ni",
"density": 9.574250299727225,
"density_atomic": 0.08128474117809326,
"volume": 467.4924155413468,
"volume_molar": 7.408697712164217,
"formula_full": "Lu4 Ni34",
"formula_reduced": "Lu2Ni17",
"formula_anonymous": "A2B17",
"energy": -222.58976851,
"energy_per_atom": -5.857625487105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.58976851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8490335,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.393000Z",
"spacegroup": 194
},
{
"id": "mp-654",
"created_at": "2022-09-04T14:39:10.821769Z",
"structure_string": "Ce2 Fe17\n1.0\n6.374318 0.052287 0.853609\n0.753789 6.329807 0.853609\n0.058399 0.052287 6.430953\nCe Fe\n2 17\ndirect\n0.658246 0.658246 0.658246 Ce\n0.341754 0.341754 0.341754 Ce\n0.342136 0.342136 0.843685 Fe\n0.342136 0.843685 0.342136 Fe\n0.095218 0.095218 0.095218 Fe\n0.904782 0.904782 0.904782 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.295882 0.704118 0.000000 Fe\n0.000000 0.295882 0.704118 Fe\n0.704118 0.000000 0.295882 Fe\n0.704118 0.295882 0.000000 Fe\n0.000000 0.704118 0.295882 Fe\n0.295882 0.000000 0.704118 Fe\n0.657864 0.156315 0.657864 Fe\n0.657864 0.657864 0.156315 Fe\n0.156315 0.657864 0.657864 Fe\n0.843685 0.342136 0.342136 Fe\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Ce",
"Fe"
],
"chemical_system": "Ce-Fe",
"density": 7.893732217405182,
"density_atomic": 0.07345546260086731,
"volume": 258.6601367312832,
"volume_molar": 8.19835659156123,
"formula_full": "Ce2 Fe17",
"formula_reduced": "Ce2Fe17",
"formula_anonymous": "A2B17",
"energy": -155.56440229,
"energy_per_atom": -8.187600120526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.56440229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.5702741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.303000Z",
"spacegroup": 166
},
{
"id": "mp-1212567",
"created_at": "2022-09-04T14:42:40.059627Z",
"structure_string": "Hf12 Be102\n1.0\n3.738356 -6.475023 0.000000\n3.738356 6.475023 0.000000\n0.000000 0.000000 21.766557\nHf Be\n12 102\ndirect\n0.333333 0.666667 0.585820 Hf\n0.666667 0.333333 0.414180 Hf\n0.666667 0.333333 0.085820 Hf\n0.333333 0.666667 0.914180 Hf\n0.333333 0.666667 0.250000 Hf\n0.666667 0.333333 0.750000 Hf\n0.000000 0.000000 0.080505 Hf\n0.000000 0.000000 0.919495 Hf\n0.000000 0.000000 0.580505 Hf\n0.000000 0.000000 0.419495 Hf\n0.333333 0.666667 0.750000 Hf\n0.666667 0.333333 0.250000 Hf\n0.165346 0.330691 0.995553 Be\n0.834654 0.669309 0.004447 Be\n0.669309 0.834654 0.995553 Be\n0.834654 0.669309 0.495553 Be\n0.330691 0.165346 0.004447 Be\n0.165346 0.330691 0.504447 Be\n0.165346 0.834654 0.995553 Be\n0.330691 0.165346 0.495553 Be\n0.834654 0.165346 0.004447 Be\n0.669309 0.834654 0.504447 Be\n0.834654 0.165346 0.495553 Be\n0.165346 0.834654 0.504447 Be\n0.333333 0.666667 0.131240 Be\n0.666667 0.333333 0.868760 Be\n0.666667 0.333333 0.631240 Be\n0.333333 0.666667 0.368760 Be\n0.044675 0.378054 0.083247 Be\n0.955325 0.621946 0.916753 Be\n0.621946 0.666622 0.083247 Be\n0.955325 0.621946 0.583247 Be\n0.378054 0.044675 0.916753 Be\n0.378054 0.333378 0.916753 Be\n0.044675 0.378054 0.416753 Be\n0.621946 0.955325 0.083247 Be\n0.333378 0.955325 0.083247 Be\n0.378054 0.333378 0.583247 Be\n0.666622 0.621946 0.916753 Be\n0.666622 0.044675 0.916753 Be\n0.621946 0.666622 0.416753 Be\n0.333378 0.378054 0.083247 Be\n0.621946 0.955325 0.416753 Be\n0.378054 0.044675 0.583247 Be\n0.666622 0.044675 0.583247 Be\n0.333378 0.378054 0.416753 Be\n0.333378 0.955325 0.416753 Be\n0.666622 0.621946 0.583247 Be\n0.955325 0.333378 0.916753 Be\n0.044675 0.666622 0.083247 Be\n0.044675 0.666622 0.416753 Be\n0.955325 0.333378 0.583247 Be\n0.501835 0.003671 0.171060 Be\n0.498165 0.996329 0.828940 Be\n0.996329 0.498165 0.171060 Be\n0.498165 0.996329 0.671060 Be\n0.003671 0.501835 0.828940 Be\n0.501835 0.003671 0.328940 Be\n0.501835 0.498165 0.171060 Be\n0.003671 0.501835 0.671060 Be\n0.498165 0.501835 0.828940 Be\n0.996329 0.498165 0.328940 Be\n0.498165 0.501835 0.671060 Be\n0.501835 0.498165 0.328940 Be\n0.000000 0.000000 0.201433 Be\n0.000000 0.000000 0.798567 Be\n0.000000 0.000000 0.701433 Be\n0.000000 0.000000 0.298567 Be\n0.167706 0.335412 0.662656 Be\n0.832294 0.664588 0.337344 Be\n0.664588 0.832294 0.662656 Be\n0.832294 0.664588 0.162656 Be\n0.335412 0.167706 0.337344 Be\n0.167706 0.335412 0.837344 Be\n0.167706 0.832294 0.662656 Be\n0.335412 0.167706 0.162656 Be\n0.832294 0.167706 0.337344 Be\n0.664588 0.832294 0.837344 Be\n0.832294 0.167706 0.162656 Be\n0.167706 0.832294 0.837344 Be\n0.166576 0.333152 0.166335 Be\n0.833424 0.666848 0.833665 Be\n0.666848 0.833424 0.166335 Be\n0.833424 0.666848 0.666335 Be\n0.333152 0.166576 0.833665 Be\n0.166576 0.333152 0.333665 Be\n0.166576 0.833424 0.166335 Be\n0.333152 0.166576 0.666335 Be\n0.833424 0.166576 0.833665 Be\n0.666848 0.833424 0.333665 Be\n0.833424 0.166576 0.666335 Be\n0.166576 0.833424 0.333665 Be\n0.333333 0.666667 0.034802 Be\n0.666667 0.333333 0.965198 Be\n0.666667 0.333333 0.534802 Be\n0.333333 0.666667 0.465198 Be\n0.998780 0.287560 0.250000 Be\n0.001220 0.712440 0.750000 Be\n0.712440 0.711219 0.250000 Be\n0.287560 0.998780 0.750000 Be\n0.287560 0.288781 0.750000 Be\n0.712440 0.001220 0.250000 Be\n0.288781 0.001220 0.250000 Be\n0.711219 0.712440 0.750000 Be\n0.711219 0.998780 0.750000 Be\n0.288781 0.287560 0.250000 Be\n0.001220 0.288781 0.750000 Be\n0.998780 0.711219 0.250000 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.500000 0.500000 0.500000 Be\n",
"nsites": 114,
"nelements": 2,
"elements": [
"Hf",
"Be"
],
"chemical_system": "Be-Hf",
"density": 4.823786859274744,
"density_atomic": 0.10818402748223271,
"volume": 1053.7599926081737,
"volume_molar": 5.566571055037703,
"formula_full": "Hf12 Be102",
"formula_reduced": "Hf2Be17",
"formula_anonymous": "A2B17",
"energy": -526.92119057,
"energy_per_atom": -4.6221157067543865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -526.92119057,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.180000Z",
"spacegroup": 194
},
{
"id": "mp-30752",
"created_at": "2022-09-04T14:42:27.827977Z",
"structure_string": "La4 Mg34\n1.0\n5.179725 -8.971547 0.000000\n5.179725 8.971547 0.000000\n0.000000 0.000000 10.175870\nLa Mg\n4 34\ndirect\n0.666667 0.333333 0.250000 La\n0.333333 0.666667 0.750000 La\n0.000000 0.000000 0.750000 La\n0.000000 0.000000 0.250000 La\n0.162349 0.837651 0.521343 Mg\n0.162349 0.324697 0.521343 Mg\n0.675303 0.837651 0.521343 Mg\n0.324697 0.162349 0.021343 Mg\n0.333333 0.666667 0.100947 Mg\n0.666667 0.333333 0.600947 Mg\n0.666667 0.333333 0.899053 Mg\n0.333333 0.666667 0.399053 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.328403 0.964349 0.250000 Mg\n0.364054 0.328403 0.750000 Mg\n0.964349 0.635946 0.750000 Mg\n0.035651 0.364054 0.250000 Mg\n0.635946 0.671597 0.250000 Mg\n0.364054 0.035651 0.750000 Mg\n0.671597 0.635946 0.750000 Mg\n0.671597 0.035651 0.750000 Mg\n0.964349 0.328403 0.750000 Mg\n0.035651 0.671597 0.250000 Mg\n0.635946 0.964349 0.250000 Mg\n0.328403 0.364054 0.250000 Mg\n0.162349 0.324697 0.978657 Mg\n0.837651 0.162349 0.478657 Mg\n0.324697 0.162349 0.478657 Mg\n0.675303 0.837651 0.978657 Mg\n0.162349 0.837651 0.978657 Mg\n0.837651 0.675303 0.021343 Mg\n0.837651 0.162349 0.021343 Mg\n0.837651 0.675303 0.478657 Mg\n",
"nsites": 38,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 2.4264927800225964,
"density_atomic": 0.04017982225914711,
"volume": 945.7483349456364,
"volume_molar": 14.98797262257434,
"formula_full": "La4 Mg34",
"formula_reduced": "La2Mg17",
"formula_anonymous": "A2B17",
"energy": -76.48385135,
"energy_per_atom": -2.012732930263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.48385135,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8754309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.015000Z",
"spacegroup": 194
},
{
"id": "mp-356",
"created_at": "2022-09-04T14:45:42.394162Z",
"structure_string": "Nd2 Co17\n1.0\n4.729828 -4.192232 0.000000\n4.729828 4.192232 0.000000\n1.014088 0.000000 6.238406\nNd Co\n2 17\ndirect\n0.344637 0.344637 0.344637 Nd\n0.655363 0.655363 0.655363 Nd\n0.095780 0.095780 0.095780 Co\n0.904220 0.904220 0.904220 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.715031 0.284969 0.000000 Co\n0.284969 0.000000 0.715031 Co\n0.000000 0.715031 0.284969 Co\n0.284969 0.715031 0.000000 Co\n0.715031 0.000000 0.284969 Co\n0.000000 0.284969 0.715031 Co\n0.148424 0.657010 0.657010 Co\n0.657010 0.657010 0.148424 Co\n0.657010 0.148424 0.657010 Co\n0.342990 0.851576 0.342990 Co\n0.851576 0.342990 0.342990 Co\n0.342990 0.342990 0.851576 Co\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Nd",
"Co"
],
"chemical_system": "Co-Nd",
"density": 8.660874961700285,
"density_atomic": 0.07679966278723109,
"volume": 247.39691960156614,
"volume_molar": 7.841363544373866,
"formula_full": "Nd2 Co17",
"formula_reduced": "Nd2Co17",
"formula_anonymous": "A2B17",
"energy": -131.3583242,
"energy_per_atom": -6.913596010526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.3583242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.2116446,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.337000Z",
"spacegroup": 166
},
{
"id": "mp-1105572",
"created_at": "2022-09-04T14:45:57.020419Z",
"structure_string": "Ce2 Co17\n1.0\n4.179903 2.413268 4.053410\n-4.179903 2.413268 4.053410\n0.000000 -4.826536 4.053410\nCe Co\n2 17\ndirect\n0.655081 0.655081 0.655081 Ce\n0.344919 0.344919 0.344919 Ce\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.284998 0.715002 0.000000 Co\n0.715002 0.000000 0.284998 Co\n0.000000 0.284998 0.715002 Co\n0.284998 0.000000 0.715002 Co\n0.000000 0.715002 0.284998 Co\n0.715002 0.284998 0.000000 Co\n0.345522 0.345522 0.853472 Co\n0.345522 0.853472 0.345522 Co\n0.853472 0.345522 0.345522 Co\n0.654478 0.654478 0.146528 Co\n0.654478 0.146528 0.654478 Co\n0.146528 0.654478 0.654478 Co\n0.902590 0.902590 0.902590 Co\n0.097410 0.097410 0.097410 Co\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Ce",
"Co"
],
"chemical_system": "Ce-Co",
"density": 8.678131100378145,
"density_atomic": 0.07744797345643659,
"volume": 245.32598016508769,
"volume_molar": 7.775724129679611,
"formula_full": "Ce2 Co17",
"formula_reduced": "Ce2Co17",
"formula_anonymous": "A2B17",
"energy": -134.32155843,
"energy_per_atom": -7.069555706842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.32155843,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0382367,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.328000Z",
"spacegroup": 166
},
{
"id": "mp-1510",
"created_at": "2022-09-04T14:44:52.385375Z",
"structure_string": "Nd2 Fe17\n1.0\n4.839213 -4.291465 0.000000\n4.839213 4.291465 0.000000\n1.033498 0.000000 6.384868\nNd Fe\n2 17\ndirect\n0.658090 0.658090 0.658090 Nd\n0.341910 0.341910 0.341910 Nd\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.710555 0.289445 0.000000 Fe\n0.000000 0.710555 0.289445 Fe\n0.289445 0.000000 0.710555 Fe\n0.000000 0.289445 0.710555 Fe\n0.710555 0.000000 0.289445 Fe\n0.289445 0.710555 0.000000 Fe\n0.341364 0.341364 0.846089 Fe\n0.846089 0.341364 0.341364 Fe\n0.341364 0.846089 0.341364 Fe\n0.658636 0.658636 0.153911 Fe\n0.153911 0.658636 0.658636 Fe\n0.658636 0.153911 0.658636 Fe\n0.902996 0.902996 0.902996 Fe\n0.097004 0.097004 0.097004 Fe\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Nd",
"Fe"
],
"chemical_system": "Fe-Nd",
"density": 7.750942868271782,
"density_atomic": 0.07164590437444697,
"volume": 265.1931072109753,
"volume_molar": 8.405422211611919,
"formula_full": "Nd2 Fe17",
"formula_reduced": "Nd2Fe17",
"formula_anonymous": "A2B17",
"energy": -147.38947328,
"energy_per_atom": -7.7573406989473686,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.38947328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0767437,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.955000Z",
"spacegroup": 166
}
]
}