HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12179",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12177",
"results": [
{
"id": "mp-1341349",
"created_at": "2022-09-04T14:39:11.877975Z",
"structure_string": "Cu9 Se8\n1.0\n-3.869760 0.000000 0.000000\n1.933182 3.395040 0.000000\n-0.098821 -2.130132 -26.182743\nCu Se\n9 8\ndirect\n0.272295 0.640642 0.031993 Cu\n0.725286 0.281643 0.153195 Cu\n0.370123 0.630299 0.218543 Cu\n0.751228 0.252548 0.343339 Cu\n0.125132 0.878393 0.465453 Cu\n0.499912 0.503891 0.590111 Cu\n0.874238 0.128936 0.714753 Cu\n0.248286 0.752210 0.838282 Cu\n0.596797 0.361918 0.957886 Cu\n0.938398 0.002120 0.995695 Se\n0.382863 0.633172 0.121956 Se\n0.712512 0.278520 0.250455 Se\n0.466469 0.528743 0.498195 Se\n0.091616 0.903296 0.373624 Se\n0.841222 0.154409 0.622713 Se\n0.215343 0.779573 0.746470 Se\n0.587905 0.402061 0.868210 Se\n",
"nsites": 17,
"nelements": 2,
"elements": [
"Cu",
"Se"
],
"chemical_system": "Cu-Se",
"density": 5.8101191944405,
"density_atomic": 0.04942024019458648,
"volume": 343.9886154552156,
"volume_molar": 12.185575659463646,
"formula_full": "Cu9 Se8",
"formula_reduced": "Cu9Se8",
"formula_anonymous": "A8B9",
"energy": -69.97437687,
"energy_per_atom": -4.116139815882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.19837687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0605114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.942000Z",
"spacegroup": 1
},
{
"id": "mp-1202362",
"created_at": "2022-09-04T14:39:11.879608Z",
"structure_string": "Yb8 Ta50 O136\n1.0\n-3.144072 -5.445693 0.000000\n-3.144073 5.445694 0.000000\n0.000000 0.000000 -72.467442\nYb Ta O\n8 50 136\ndirect\n0.666675 0.333323 0.042853 Yb\n0.666675 0.333323 0.457147 Yb\n0.333352 0.666677 0.542853 Yb\n0.333352 0.666677 0.957147 Yb\n0.666671 0.333333 0.181153 Yb\n0.666671 0.333333 0.318847 Yb\n0.333337 0.666667 0.681153 Yb\n0.333337 0.666667 0.818847 Yb\n0.357613 1.000000 0.000000 Ta\n0.642392 0.642386 0.000001 Ta\n0.000006 0.357614 0.999999 Ta\n0.357613 1.000000 0.500000 Ta\n0.642392 0.642386 0.499999 Ta\n0.000006 0.357614 0.500001 Ta\n0.333335 0.666667 0.042617 Ta\n0.333335 0.666667 0.457383 Ta\n0.666668 0.333333 0.542617 Ta\n0.666668 0.333333 0.957383 Ta\n0.359416 0.358821 0.085356 Ta\n0.999405 0.640590 0.085356 Ta\n0.641182 0.000599 0.085356 Ta\n0.359416 0.358821 0.414644 Ta\n0.999405 0.640590 0.414644 Ta\n0.641182 0.000599 0.414644 Ta\n0.000595 0.641179 0.585356 Ta\n0.358816 0.359410 0.585356 Ta\n0.640583 0.999401 0.585356 Ta\n0.000595 0.641179 0.914644 Ta\n0.358816 0.359410 0.914644 Ta\n0.640583 0.999401 0.914644 Ta\n0.359361 0.358190 0.138551 Ta\n0.998825 0.640641 0.138550 Ta\n0.641809 0.001173 0.138551 Ta\n0.359361 0.358190 0.361449 Ta\n0.998825 0.640641 0.361450 Ta\n0.641809 0.001173 0.361449 Ta\n0.001171 0.641810 0.638551 Ta\n0.358184 0.359359 0.638550 Ta\n0.640636 0.998827 0.638551 Ta\n0.001171 0.641810 0.861449 Ta\n0.358184 0.359359 0.861450 Ta\n0.640636 0.998827 0.861449 Ta\n0.333327 0.666668 0.180949 Ta\n0.333327 0.666668 0.319051 Ta\n0.666659 0.333332 0.680949 Ta\n0.666659 0.333332 0.819051 Ta\n0.358730 0.000618 0.223481 Ta\n0.641892 0.641273 0.223479 Ta\n0.999382 0.358109 0.223480 Ta\n0.358730 0.000618 0.276519 Ta\n0.641892 0.641273 0.276521 Ta\n0.999382 0.358109 0.276520 Ta\n0.358111 0.999382 0.723481 Ta\n0.000619 0.358727 0.723479 Ta\n0.641273 0.641891 0.723480 Ta\n0.358111 0.999382 0.776519 Ta\n0.000619 0.358727 0.776521 Ta\n0.641273 0.641891 0.776520 Ta\n0.243897 0.243890 0.000000 O\n0.000007 0.756110 1.000000 O\n0.756136 1.000000 0.000000 O\n0.243897 0.243890 0.500000 O\n0.000007 0.756110 0.500000 O\n0.756136 1.000000 0.500000 O\n0.666675 0.333332 0.005586 O\n0.666675 0.333332 0.494414 O\n0.333343 0.666668 0.505586 O\n0.333343 0.666668 0.994414 O\n0.051392 0.435804 0.026633 O\n0.384409 0.948608 0.026634 O\n0.564199 0.615587 0.026634 O\n0.051392 0.435804 0.473367 O\n0.384409 0.948608 0.473366 O\n0.564199 0.615587 0.473367 O\n0.615588 0.564196 0.526633 O\n0.435802 0.051392 0.526634 O\n0.948612 0.384413 0.526633 O\n0.615588 0.564196 0.973367 O\n0.435802 0.051392 0.973366 O\n0.948612 0.384413 0.973367 O\n0.380116 0.433249 0.058565 O\n0.053135 0.619887 0.058565 O\n0.566749 0.946861 0.058565 O\n0.380116 0.433249 0.441435 O\n0.053135 0.619887 0.441435 O\n0.566749 0.946861 0.441435 O\n0.946867 0.566751 0.558565 O\n0.433248 0.380113 0.558565 O\n0.619888 0.053139 0.558565 O\n0.946867 0.566751 0.941435 O\n0.433248 0.380113 0.941435 O\n0.619888 0.053139 0.941435 O\n0.666668 0.333333 0.079484 O\n0.666668 0.333333 0.420516 O\n0.333335 0.666667 0.579484 O\n0.333335 0.666667 0.920516 O\n0.999246 0.245139 0.085112 O\n0.245899 0.000753 0.085112 O\n0.754850 0.754098 0.085112 O\n0.999246 0.245139 0.414888 O\n0.245899 0.000753 0.414888 O\n0.754850 0.754098 0.414888 O\n0.754107 0.754861 0.585112 O\n0.245147 0.999247 0.585112 O\n0.000753 0.245902 0.585112 O\n0.754107 0.754861 0.914888 O\n0.245147 0.999247 0.914888 O\n0.000753 0.245902 0.914888 O\n0.333332 0.666666 0.089735 O\n0.333332 0.666666 0.410265 O\n0.666666 0.333334 0.589735 O\n0.666666 0.333334 0.910265 O\n0.416797 0.377666 0.111959 O\n0.960857 0.583201 0.111959 O\n0.622339 0.039137 0.111959 O\n0.416797 0.377666 0.388041 O\n0.960857 0.583201 0.388041 O\n0.622339 0.039137 0.388041 O\n0.039131 0.622334 0.611959 O\n0.377656 0.416799 0.611959 O\n0.583202 0.960863 0.611959 O\n0.039131 0.622334 0.888041 O\n0.377656 0.416799 0.888041 O\n0.583202 0.960863 0.888041 O\n0.333331 0.666664 0.134684 O\n0.333331 0.666664 0.365316 O\n0.666667 0.333336 0.634684 O\n0.666667 0.333336 0.865316 O\n0.245738 0.000743 0.138713 O\n0.755005 0.754263 0.138713 O\n0.999255 0.244987 0.138713 O\n0.245738 0.000743 0.361287 O\n0.755005 0.754263 0.361287 O\n0.999255 0.244987 0.361287 O\n0.244995 0.999257 0.638713 O\n0.000742 0.245737 0.638713 O\n0.754269 0.755013 0.638713 O\n0.244995 0.999257 0.861287 O\n0.000742 0.245737 0.861287 O\n0.754269 0.755013 0.861287 O\n0.666666 0.333333 0.144459 O\n0.666666 0.333333 0.355541 O\n0.333333 0.666667 0.644459 O\n0.333333 0.666667 0.855541 O\n0.378198 0.429625 0.165359 O\n0.051424 0.621805 0.165359 O\n0.570380 0.948581 0.165359 O\n0.378198 0.429625 0.334641 O\n0.051424 0.621805 0.334641 O\n0.570380 0.948581 0.334641 O\n0.948573 0.570375 0.665359 O\n0.429619 0.378195 0.665359 O\n0.621799 0.051419 0.665359 O\n0.948573 0.570375 0.834641 O\n0.429619 0.378195 0.834641 O\n0.621799 0.051419 0.834641 O\n0.052547 0.431449 0.196757 O\n0.378891 0.947441 0.196757 O\n0.568564 0.621098 0.196755 O\n0.052547 0.431449 0.303243 O\n0.378891 0.947441 0.303243 O\n0.568564 0.621098 0.303245 O\n0.621098 0.568551 0.696757 O\n0.431450 0.052559 0.696757 O\n0.947466 0.378902 0.696755 O\n0.621098 0.568551 0.803243 O\n0.431450 0.052559 0.803243 O\n0.947466 0.378902 0.803245 O\n0.666671 0.333335 0.217764 O\n0.666671 0.333335 0.282236 O\n0.333336 0.666665 0.717764 O\n0.333336 0.666665 0.782236 O\n0.245268 0.244403 0.223309 O\n0.999139 0.754739 0.223311 O\n0.755603 0.000866 0.223309 O\n0.245268 0.244403 0.276691 O\n0.999139 0.754739 0.276689 O\n0.755603 0.000866 0.276691 O\n0.000865 0.755597 0.723309 O\n0.244401 0.245261 0.723311 O\n0.754737 0.999134 0.723309 O\n0.000865 0.755597 0.776691 O\n0.244401 0.245261 0.776689 O\n0.754737 0.999134 0.776691 O\n0.333341 0.666669 0.227645 O\n0.333341 0.666669 0.272355 O\n0.666672 0.333331 0.727645 O\n0.666672 0.333331 0.772355 O\n0.417516 0.037823 0.250000 O\n0.620302 0.582511 0.250000 O\n0.962183 0.379700 0.250000 O\n0.379693 0.962177 0.750000 O\n0.037790 0.417489 0.750000 O\n0.582483 0.620300 0.750000 O\n",
"nsites": 194,
"nelements": 3,
"elements": [
"Yb",
"Ta",
"O"
],
"chemical_system": "O-Ta-Yb",
"density": 8.436532066119218,
"density_atomic": 0.07817773008134594,
"volume": 2481.5251069343917,
"volume_molar": 7.703140975996371,
"formula_full": "Yb8 Ta50 O136",
"formula_reduced": "Yb4Ta25O68",
"formula_anonymous": "A4B25C68",
"energy": -1927.3848477,
"energy_per_atom": -9.934973441752577,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1833.9528477,
"band_gap": 0.0184999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.8573358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.376000Z",
"spacegroup": 190
},
{
"id": "mp-978089",
"created_at": "2022-09-04T14:39:11.882238Z",
"structure_string": "Pr2 Ir1 Au1\n1.0\n0.000000 3.658200 3.658200\n3.658200 0.000000 3.658200\n3.658200 3.658200 0.000000\nPr Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pr",
"Ir",
"Au"
],
"chemical_system": "Au-Ir-Pr",
"density": 11.379902829518914,
"density_atomic": 0.04085334856096049,
"volume": 97.91119065873599,
"volume_molar": 14.74087430315263,
"formula_full": "Pr2 Ir1 Au1",
"formula_reduced": "Pr2IrAu",
"formula_anonymous": "ABC2",
"energy": -24.25519347,
"energy_per_atom": -6.0637983675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.25519347,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.591000Z",
"spacegroup": 225
},
{
"id": "mp-1206087",
"created_at": "2022-09-04T14:39:11.882748Z",
"structure_string": "Ni2 P4 W2\n1.0\n1.683856 -2.916525 0.000000\n1.683856 2.916525 0.000000\n0.000000 0.000000 11.272804\nNi P W\n2 4 2\ndirect\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.333333 0.666667 0.137865 P\n0.666667 0.333333 0.862135 P\n0.666667 0.333333 0.637865 P\n0.333333 0.666667 0.362135 P\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ni",
"P",
"W"
],
"chemical_system": "Ni-P-W",
"density": 9.13285532785229,
"density_atomic": 0.0722532493944337,
"volume": 110.72166396735521,
"volume_molar": 8.334768069910414,
"formula_full": "Ni2 P4 W2",
"formula_reduced": "NiP2W",
"formula_anonymous": "ABC2",
"energy": -61.40135373,
"energy_per_atom": -7.67516921625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.40135373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.662000Z",
"spacegroup": 194
},
{
"id": "mp-17553",
"created_at": "2022-09-04T14:39:11.885090Z",
"structure_string": "Ti4 Mn8 Si10\n1.0\n-2.417561 3.626383 8.238752\n2.417561 -3.626383 8.238752\n2.417561 3.626383 -8.238752\nTi Mn Si\n4 8 10\ndirect\n0.688005 0.438005 0.750000 Ti\n0.311995 0.061995 0.750000 Ti\n0.311995 0.561995 0.250000 Ti\n0.688005 0.938005 0.250000 Ti\n0.285797 0.655371 0.630426 Mn\n0.714203 0.344629 0.369574 Mn\n0.975055 0.844629 0.130426 Mn\n0.024945 0.155371 0.869574 Mn\n0.682528 0.936733 0.745794 Mn\n0.317472 0.063267 0.254206 Mn\n0.809061 0.563267 0.245794 Mn\n0.190939 0.436733 0.754206 Mn\n0.458418 0.559638 0.898780 Si\n0.541582 0.440362 0.101220 Si\n0.339142 0.940362 0.398780 Si\n0.660858 0.059638 0.601220 Si\n0.606639 0.796130 0.810509 Si\n0.393361 0.203870 0.189491 Si\n0.014379 0.703870 0.310509 Si\n0.985621 0.296130 0.689491 Si\n0.000000 0.250000 0.250000 Si\n0.000000 0.750000 0.750000 Si\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Ti",
"density": 5.240698608731248,
"density_atomic": 0.0761465354247859,
"volume": 288.9166247324621,
"volume_molar": 7.908620827468109,
"formula_full": "Ti4 Mn8 Si10",
"formula_reduced": "Ti2Mn4Si5",
"formula_anonymous": "A2B4C5",
"energy": -166.34805089,
"energy_per_atom": -7.561275040454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.05805089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.173309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.888000Z",
"spacegroup": 72
},
{
"id": "mp-1228882",
"created_at": "2022-09-04T14:39:11.894558Z",
"structure_string": "As7 Rh12\n1.0\n0.000000 0.000000 -3.727079\n-4.703496 -8.146693 0.000000\n-4.703496 8.146693 0.000000\nAs Rh\n7 12\ndirect\n0.587664 0.000000 0.000000 As\n0.749875 0.286512 0.841603 As\n0.749875 0.158397 0.444909 As\n0.749875 0.555091 0.713488 As\n0.253238 0.715208 0.161312 As\n0.253238 0.838688 0.553896 As\n0.253238 0.446104 0.284792 As\n0.755491 0.990187 0.748538 Rh\n0.755491 0.251462 0.241650 Rh\n0.755491 0.758350 0.009813 Rh\n0.254526 0.007571 0.235575 Rh\n0.254526 0.764425 0.771996 Rh\n0.254526 0.228004 0.992429 Rh\n0.754297 0.515497 0.134039 Rh\n0.754297 0.865961 0.381458 Rh\n0.754297 0.618542 0.484503 Rh\n0.247686 0.483185 0.862515 Rh\n0.247686 0.137485 0.620671 Rh\n0.247686 0.379329 0.516815 Rh\n",
"nsites": 19,
"nelements": 2,
"elements": [
"As",
"Rh"
],
"chemical_system": "As-Rh",
"density": 10.228042464816548,
"density_atomic": 0.06652009753725478,
"volume": 285.6279636294729,
"volume_molar": 9.053114747204454,
"formula_full": "As7 Rh12",
"formula_reduced": "As7Rh12",
"formula_anonymous": "A7B12",
"energy": -128.67119552,
"energy_per_atom": -6.7721681852631574,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.67119552,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.402000Z",
"spacegroup": 143
},
{
"id": "mp-1216868",
"created_at": "2022-09-04T14:39:11.895665Z",
"structure_string": "Ti2 Fe2 Sb2 O12\n1.0\n4.718114 0.000000 0.000000\n0.000000 4.718114 0.000000\n0.000000 0.000000 9.047288\nTi Fe Sb O\n2 2 2 12\ndirect\n0.500000 0.500000 0.496863 Ti\n0.000000 0.000000 0.996863 Ti\n0.500000 0.500000 0.166576 Fe\n0.000000 0.000000 0.666576 Fe\n0.500000 0.500000 0.832381 Sb\n0.000000 0.000000 0.332381 Sb\n0.190167 0.809833 0.163986 O\n0.193642 0.806358 0.501646 O\n0.192831 0.807169 0.836458 O\n0.809833 0.190167 0.163986 O\n0.806358 0.193642 0.501646 O\n0.807169 0.192831 0.836458 O\n0.306358 0.306358 0.001646 O\n0.307169 0.307169 0.336458 O\n0.309833 0.309833 0.663986 O\n0.693642 0.693642 0.001646 O\n0.692831 0.692831 0.336458 O\n0.690167 0.690167 0.663986 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ti",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-O-Sb-Ti",
"density": 5.301052509088971,
"density_atomic": 0.08937524172585982,
"volume": 201.3980566923813,
"volume_molar": 6.7380413677332225,
"formula_full": "Ti2 Fe2 Sb2 O12",
"formula_reduced": "TiFeSbO6",
"formula_anonymous": "ABCD6",
"energy": -142.87640983,
"energy_per_atom": -7.937578323888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.12040983,
"band_gap": 1.3958999999999993,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0012185,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.930000Z",
"spacegroup": 102
},
{
"id": "mp-561307",
"created_at": "2022-09-04T14:39:11.895712Z",
"structure_string": "Dy4 S4 Cl4\n1.0\n6.695782 0.000000 0.000000\n0.000000 6.667443 0.000000\n0.000000 1.285644 6.687859\nDy S Cl\n4 4 4\ndirect\n0.543968 0.688323 0.206071 Dy\n0.456032 0.311677 0.793929 Dy\n0.956032 0.688323 0.706071 Dy\n0.043968 0.311677 0.293929 Dy\n0.241933 0.562283 0.988659 S\n0.258067 0.562283 0.488659 S\n0.758067 0.437717 0.011341 S\n0.741933 0.437717 0.511341 S\n0.338269 0.065094 0.164476 Cl\n0.838269 0.934906 0.335524 Cl\n0.661731 0.934906 0.835524 Cl\n0.161731 0.065094 0.664476 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Dy",
"S",
"Cl"
],
"chemical_system": "Cl-Dy-S",
"density": 5.117091541687331,
"density_atomic": 0.04019143574393632,
"volume": 298.5710706244287,
"volume_molar": 14.983641784701758,
"formula_full": "Dy4 S4 Cl4",
"formula_reduced": "DySCl",
"formula_anonymous": "ABC",
"energy": -72.85997468000001,
"energy_per_atom": -6.071664556666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.39197468,
"band_gap": 2.7618000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006546,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.181000Z",
"spacegroup": 14
},
{
"id": "mp-1222558",
"created_at": "2022-09-04T14:39:11.931359Z",
"structure_string": "Li3 Ag3 Ge2\n1.0\n4.047196 0.000000 0.000000\n0.000000 4.066684 0.000000\n0.000000 0.000000 7.960374\nLi Ag Ge\n3 3 2\ndirect\n0.500000 0.500000 0.748554 Li\n0.500000 0.500000 0.251446 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.750606 Ge\n0.000000 0.000000 0.249394 Ge\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Ag",
"Ge"
],
"chemical_system": "Ag-Ge-Li",
"density": 6.206657846931799,
"density_atomic": 0.06106071005032171,
"volume": 131.017146597329,
"volume_molar": 9.86254623478338,
"formula_full": "Li3 Ag3 Ge2",
"formula_reduced": "Li3Ag3Ge2",
"formula_anonymous": "A2B3C3",
"energy": -24.76984332,
"energy_per_atom": -3.096230415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.76984332,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.304000Z",
"spacegroup": 47
},
{
"id": "mp-1183112",
"created_at": "2022-09-04T14:39:13.819622Z",
"structure_string": "Ac6 Ag2\n1.0\n3.867725 -6.699097 0.000000\n3.867725 6.699097 0.000000\n0.000000 0.000000 5.747898\nAc Ag\n6 2\ndirect\n0.175212 0.350423 0.250000 Ac\n0.649577 0.824788 0.250000 Ac\n0.175212 0.824788 0.250000 Ac\n0.824788 0.649577 0.750000 Ac\n0.350423 0.175212 0.750000 Ac\n0.824788 0.175212 0.750000 Ac\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ac",
"Ag"
],
"chemical_system": "Ac-Ag",
"density": 8.795745210236547,
"density_atomic": 0.026858334897233938,
"volume": 297.8591201059116,
"volume_molar": 22.421869349094322,
"formula_full": "Ac6 Ag2",
"formula_reduced": "Ac3Ag",
"formula_anonymous": "AB3",
"energy": -29.64716214,
"energy_per_atom": -3.7058952675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.64716214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0177014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.765000Z",
"spacegroup": 194
},
{
"id": "mp-1190598",
"created_at": "2022-09-04T14:39:11.934831Z",
"structure_string": "K4 H4 C4 O10\n1.0\n3.153846 4.669439 0.000000\n-3.153846 4.669439 0.000000\n0.000000 3.697988 10.145808\nK H C O\n4 4 4 10\ndirect\n0.700372 0.037103 0.131334 K\n0.962897 0.299628 0.368666 K\n0.299628 0.962897 0.868666 K\n0.037103 0.700372 0.631334 K\n0.365932 0.560997 0.193314 H\n0.439003 0.634068 0.306686 H\n0.634068 0.439003 0.806686 H\n0.560997 0.365932 0.693314 H\n0.089982 0.441573 0.052500 C\n0.558427 0.910018 0.447500 C\n0.910018 0.558427 0.947500 C\n0.441573 0.089982 0.552500 C\n0.143329 0.606171 0.091350 O\n0.393829 0.856671 0.408650 O\n0.856671 0.393829 0.908650 O\n0.606171 0.143329 0.591350 O\n0.166071 0.196065 0.091505 O\n0.803935 0.833929 0.408495 O\n0.833929 0.803935 0.908495 O\n0.196065 0.166071 0.591505 O\n0.497147 0.502853 0.250000 O\n0.502853 0.497147 0.750000 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O",
"density": 2.0474801265691775,
"density_atomic": 0.07362085489001402,
"volume": 298.8283691199583,
"volume_molar": 8.179938645098302,
"formula_full": "K4 H4 C4 O10",
"formula_reduced": "K2H2C2O5",
"formula_anonymous": "A2B2C2D5",
"energy": -142.61092493,
"energy_per_atom": -6.482314769545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.74092493,
"band_gap": 3.3984,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.919000Z",
"spacegroup": 15
},
{
"id": "mp-23131",
"created_at": "2022-09-04T14:39:11.952787Z",
"structure_string": "Sr8 B4 N8 Cl4\n1.0\n4.203373 0.000000 0.000000\n0.000000 9.280965 0.000000\n0.000000 0.000000 12.539531\nSr B N Cl\n8 4 8 4\ndirect\n0.250000 0.883533 0.587905 Sr\n0.250000 0.616467 0.087905 Sr\n0.750000 0.383533 0.912095 Sr\n0.750000 0.116467 0.412095 Sr\n0.750000 0.940149 0.829137 Sr\n0.250000 0.059851 0.170863 Sr\n0.250000 0.440149 0.670863 Sr\n0.750000 0.559851 0.329137 Sr\n0.750000 0.328144 0.166286 B\n0.250000 0.671856 0.833714 B\n0.250000 0.828144 0.333714 B\n0.750000 0.171856 0.666286 B\n0.750000 0.301254 0.714450 N\n0.250000 0.698746 0.285550 N\n0.250000 0.801254 0.785550 N\n0.750000 0.461868 0.122595 N\n0.750000 0.038132 0.622595 N\n0.250000 0.961868 0.377405 N\n0.250000 0.538132 0.877405 N\n0.750000 0.198746 0.214450 N\n0.750000 0.855047 0.061697 Cl\n0.250000 0.355047 0.438303 Cl\n0.250000 0.144953 0.938303 Cl\n0.750000 0.644953 0.561697 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"B",
"N",
"Cl"
],
"chemical_system": "B-Cl-N-Sr",
"density": 3.387954480054611,
"density_atomic": 0.049061280955345545,
"volume": 489.1841291678513,
"volume_molar": 12.274732014195093,
"formula_full": "Sr8 B4 N8 Cl4",
"formula_reduced": "Sr2BN2Cl",
"formula_anonymous": "ABC2D2",
"energy": -155.3487252,
"energy_per_atom": -6.47286355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.0047252,
"band_gap": 2.7508,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.028000Z",
"spacegroup": 62
}
]
}