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_per_atom&page=10232",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=10230",
"results": [
{
"id": "mp-1042856",
"created_at": "2022-09-04T14:42:21.220091Z",
"structure_string": "Ca4 V6 O16\n1.0\n6.043781 0.000247 -0.000017\n-3.021676 5.234231 0.000014\n-0.000029 0.000012 10.609570\nCa V O\n4 6 16\ndirect\n0.666658 0.333336 0.025925 Ca\n0.333327 0.666667 0.525922 Ca\n0.666676 0.333325 0.431546 Ca\n0.333328 0.666678 0.931546 Ca\n0.673069 0.836414 0.245812 V\n0.836537 0.163450 0.745840 V\n0.163369 0.326927 0.245813 V\n0.836524 0.673076 0.745814 V\n0.326926 0.163474 0.745811 V\n0.163558 0.836645 0.245832 V\n0.846687 0.153851 0.153889 O\n0.692884 0.846424 0.653890 O\n0.153586 0.307116 0.653891 O\n0.846158 0.692881 0.153889 O\n0.307127 0.153315 0.153889 O\n0.153585 0.846415 0.653889 O\n0.523408 0.476595 0.849206 O\n0.046830 0.523629 0.349179 O\n0.476804 0.953174 0.349177 O\n0.523412 0.046831 0.849177 O\n0.999999 0.000004 0.344122 O\n0.000006 0.999996 0.844127 O\n0.333333 0.666665 0.145221 O\n0.953172 0.476585 0.849174 O\n0.476378 0.523194 0.349197 O\n0.666661 0.333340 0.645221 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 3.571802421472178,
"density_atomic": 0.07746467710536184,
"volume": 335.63684729023896,
"volume_molar": 7.77404745624786,
"formula_full": "Ca4 V6 O16",
"formula_reduced": "Ca2V3O8",
"formula_anonymous": "A2B3C8",
"energy": -213.59232468,
"energy_per_atom": -8.215089410769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.40032468,
"band_gap": 1.6111,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.134000Z",
"spacegroup": 186
},
{
"id": "mp-1227333",
"created_at": "2022-09-04T14:42:21.239284Z",
"structure_string": "Ba1 Sr1 Pd1 O2 F2\n1.0\n-2.072656 2.072656 6.853963\n2.072656 -2.072656 6.853963\n2.072656 2.072656 -6.853963\nBa Sr Pd O F\n1 1 1 2 2\ndirect\n0.637102 0.637102 0.000000 Ba\n0.364274 0.364274 0.000000 Sr\n0.005875 0.005875 0.000000 Pd\n0.987385 0.487385 0.500000 O\n0.487385 0.987385 0.500000 O\n0.758990 0.258990 0.500000 F\n0.258990 0.758990 0.500000 F\n",
"nsites": 7,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pd",
"O",
"F"
],
"chemical_system": "Ba-F-O-Pd-Sr",
"density": 5.658871117861819,
"density_atomic": 0.05943494116787124,
"volume": 117.7758379574874,
"volume_molar": 10.132323918670572,
"formula_full": "Ba1 Sr1 Pd1 O2 F2",
"formula_reduced": "BaSrPd(OF)2",
"formula_anonymous": "ABCD2E2",
"energy": -42.57152579,
"energy_per_atom": -6.081646541428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.27352579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0642397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.358000Z",
"spacegroup": 107
},
{
"id": "mp-981375",
"created_at": "2022-09-04T14:42:21.257219Z",
"structure_string": "Hf2 Mg6\n1.0\n3.154987 -5.464598 0.000000\n3.154987 5.464598 0.000000\n0.000000 0.000000 5.031020\nHf Mg\n2 6\ndirect\n0.666667 0.333333 0.250000 Hf\n0.333333 0.666667 0.750000 Hf\n0.167836 0.335672 0.250000 Mg\n0.664328 0.832164 0.250000 Mg\n0.167836 0.832164 0.250000 Mg\n0.832164 0.167836 0.750000 Mg\n0.335672 0.167836 0.750000 Mg\n0.832164 0.664328 0.750000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hf",
"Mg"
],
"chemical_system": "Hf-Mg",
"density": 4.812948022397385,
"density_atomic": 0.046115630908624757,
"volume": 173.47697174200002,
"volume_molar": 13.05878428061083,
"formula_full": "Hf2 Mg6",
"formula_reduced": "HfMg3",
"formula_anonymous": "AB3",
"energy": -28.31094298,
"energy_per_atom": -3.5388678725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.31094298,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.836000Z",
"spacegroup": 194
},
{
"id": "mp-17237",
"created_at": "2022-09-04T14:42:21.299555Z",
"structure_string": "Gd6 Ru2 O14\n1.0\n3.690581 -5.338243 0.000000\n3.690581 5.338243 0.000000\n0.000000 0.000000 7.487887\nGd Ru O\n6 2 14\ndirect\n0.478197 0.926177 0.750000 Gd\n0.521803 0.073823 0.250000 Gd\n0.926177 0.478197 0.750000 Gd\n0.073823 0.521803 0.250000 Gd\n0.000000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.587219 0.587219 0.750000 O\n0.412781 0.412781 0.250000 O\n0.843388 0.108154 0.750000 O\n0.156612 0.891846 0.250000 O\n0.108154 0.843388 0.750000 O\n0.891846 0.156612 0.250000 O\n0.438152 0.182821 0.961147 O\n0.561848 0.817179 0.461147 O\n0.182821 0.438152 0.961147 O\n0.817179 0.561848 0.461147 O\n0.438152 0.182821 0.538853 O\n0.561848 0.817179 0.038853 O\n0.817179 0.561848 0.038853 O\n0.182821 0.438152 0.538853 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Gd",
"Ru",
"O"
],
"chemical_system": "Gd-O-Ru",
"density": 7.708511179991971,
"density_atomic": 0.07456591003184576,
"volume": 295.0409911258938,
"volume_molar": 8.076265356954742,
"formula_full": "Gd6 Ru2 O14",
"formula_reduced": "Gd3RuO7",
"formula_anonymous": "AB3C7",
"energy": -241.14664743,
"energy_per_atom": -10.961211246818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.52864743,
"band_gap": 0.1389,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0132985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.053000Z",
"spacegroup": 63
},
{
"id": "mp-1178044",
"created_at": "2022-09-04T14:42:21.300445Z",
"structure_string": "Li8 Cr12 Ni4 O32\n1.0\n8.331673 -0.000900 -0.000232\n-0.000903 8.356986 0.000398\n-0.000231 0.000397 8.335885\nLi Cr Ni O\n8 12 4 32\ndirect\n0.997481 0.999824 0.001787 Li\n0.250189 0.251508 0.251400 Li\n0.248270 0.750942 0.749875 Li\n0.499474 0.000595 0.497700 Li\n0.497172 0.500146 0.998166 Li\n0.749783 0.248634 0.748546 Li\n0.748131 0.748793 0.249708 Li\n0.999212 0.499091 0.502039 Li\n0.128312 0.127435 0.631351 Cr\n0.126761 0.377784 0.879115 Cr\n0.128316 0.632132 0.127110 Cr\n0.377812 0.381543 0.622346 Cr\n0.378071 0.628571 0.372790 Cr\n0.377975 0.876542 0.118575 Cr\n0.627854 0.372482 0.368804 Cr\n0.626798 0.122317 0.121304 Cr\n0.628248 0.867929 0.873138 Cr\n0.877734 0.118790 0.377605 Cr\n0.878149 0.870795 0.627198 Cr\n0.878114 0.623585 0.881670 Cr\n0.123671 0.875419 0.374614 Ni\n0.373710 0.124388 0.875144 Ni\n0.623740 0.624241 0.625093 Ni\n0.874005 0.375683 0.124983 Ni\n0.101583 0.128107 0.393412 O\n0.108447 0.889154 0.615608 O\n0.115338 0.615890 0.893538 O\n0.123895 0.140222 0.857622 O\n0.121634 0.392984 0.103862 O\n0.140492 0.365495 0.642021 O\n0.144900 0.618016 0.352936 O\n0.139190 0.856842 0.129700 O\n0.351625 0.143358 0.622090 O\n0.358088 0.365794 0.860895 O\n0.365650 0.643992 0.134190 O\n0.375002 0.606604 0.610463 O\n0.371022 0.853028 0.357234 O\n0.390353 0.392591 0.383951 O\n0.394614 0.101776 0.132644 O\n0.389127 0.879976 0.892529 O\n0.601424 0.371810 0.606575 O\n0.608498 0.610709 0.384220 O\n0.615342 0.884398 0.106161 O\n0.623903 0.359908 0.142480 O\n0.621037 0.107112 0.896116 O\n0.640469 0.134531 0.357936 O\n0.644901 0.881999 0.647190 O\n0.639170 0.643496 0.870481 O\n0.851565 0.356533 0.377987 O\n0.858286 0.134412 0.138988 O\n0.865476 0.856260 0.865789 O\n0.874388 0.893511 0.389487 O\n0.870942 0.646819 0.642782 O\n0.890643 0.107378 0.616026 O\n0.894679 0.398426 0.867588 O\n0.889333 0.619842 0.107578 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.0804378814533715,
"density_atomic": 0.09648380621057673,
"volume": 580.4082798908195,
"volume_molar": 6.241607785307129,
"formula_full": "Li8 Cr12 Ni4 O32",
"formula_reduced": "Li2Cr3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -425.30617159,
"energy_per_atom": -7.5947530641071435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.17017159,
"band_gap": 0.9962000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.000107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.034000Z",
"spacegroup": 78
},
{
"id": "mp-1233868",
"created_at": "2022-09-04T14:42:21.315853Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.436596 -5.804114 0.021074\n-6.079550 0.373599 0.062390\n0.092921 0.034785 -7.956690\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.580253 0.463018 0.731635 Sr\n0.949568 0.978174 0.272411 Sr\n0.965777 0.075749 0.812925 Pr\n0.444323 0.484468 0.237257 Pr\n0.214143 0.731972 0.724977 Mg\n0.966353 0.531684 0.012389 Fe\n0.455527 0.011179 0.482170 Fe\n0.021311 0.488591 0.485789 Ru\n0.485577 0.981692 0.005319 Ru\n0.007517 0.435769 0.745523 O\n0.400914 0.039941 0.745778 O\n0.034680 0.580558 0.253752 O\n0.517529 0.903314 0.246692 O\n0.207101 0.244395 0.438298 O\n0.703386 0.277768 0.019883 O\n0.760171 0.791725 0.971028 O\n0.367002 0.663148 0.518494 O\n0.928606 0.786909 0.581146 O\n0.290265 0.685516 0.962394 O\n0.220684 0.167520 0.050550 O\n0.705499 0.307861 0.451591 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Sr",
"Pr",
"Mg",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Mg-O-Pr-Ru-Sr",
"density": 5.866526256220941,
"density_atomic": 0.0751542429046398,
"volume": 279.42534164898785,
"volume_molar": 8.013041615815693,
"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
"formula_reduced": "Sr2Pr2MgFe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.07833011,
"energy_per_atom": -7.527539529047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.32233011,
"band_gap": 0.0589000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9963443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.723000Z",
"spacegroup": 1
},
{
"id": "mp-27197",
"created_at": "2022-09-04T14:42:21.324559Z",
"structure_string": "Na8 As4 O14\n1.0\n5.143697 3.027677 0.000000\n-5.143697 3.027677 0.000000\n0.000000 0.598364 12.513517\nNa As O\n8 4 14\ndirect\n0.020934 0.664947 0.872175 Na\n0.335053 0.979066 0.627825 Na\n0.979066 0.335053 0.127825 Na\n0.664947 0.020934 0.372175 Na\n0.295224 0.323176 0.404896 Na\n0.676824 0.704776 0.095104 Na\n0.704776 0.676824 0.595104 Na\n0.323176 0.295224 0.904896 Na\n0.991710 0.296340 0.639003 As\n0.703660 0.008290 0.860997 As\n0.008290 0.703660 0.360997 As\n0.296340 0.991710 0.139003 As\n0.555318 0.978380 0.185542 O\n0.021620 0.444682 0.314458 O\n0.444682 0.021620 0.814458 O\n0.978380 0.555318 0.685542 O\n0.357072 0.287699 0.093965 O\n0.712301 0.642928 0.406035 O\n0.642928 0.712301 0.906035 O\n0.287699 0.357072 0.593965 O\n0.112122 0.755618 0.056149 O\n0.244382 0.887878 0.443851 O\n0.887878 0.244382 0.943851 O\n0.755618 0.112122 0.556149 O\n0.934026 0.065974 0.750000 O\n0.065974 0.934026 0.250000 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Na",
"As",
"O"
],
"chemical_system": "As-Na-O",
"density": 3.0146733263669105,
"density_atomic": 0.06670817278633692,
"volume": 389.757340277881,
"volume_molar": 9.027590636140834,
"formula_full": "Na8 As4 O14",
"formula_reduced": "Na4As2O7",
"formula_anonymous": "A2B4C7",
"energy": -150.89309739,
"energy_per_atom": -5.803580668846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.27509739,
"band_gap": 3.2056,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.578000Z",
"spacegroup": 15
},
{
"id": "mp-1200713",
"created_at": "2022-09-04T14:42:22.044383Z",
"structure_string": "Zr8 Hg32 P16 Cl48\n1.0\n13.316852 0.000000 0.000000\n0.000000 13.617712 0.000000\n0.000000 0.000000 16.530004\nZr Hg P Cl\n8 32 16 48\ndirect\n0.301833 0.010462 0.886896 Zr\n0.801833 0.489538 0.113104 Zr\n0.698167 0.510462 0.613104 Zr\n0.198167 0.989538 0.386896 Zr\n0.698167 0.989538 0.113104 Zr\n0.198167 0.510462 0.886896 Zr\n0.301833 0.489538 0.386896 Zr\n0.801833 0.010462 0.613104 Zr\n0.730671 0.237470 0.872164 Hg\n0.230671 0.262530 0.127836 Hg\n0.269329 0.737470 0.627836 Hg\n0.769329 0.762530 0.372164 Hg\n0.269329 0.762530 0.127836 Hg\n0.769329 0.737470 0.872164 Hg\n0.730671 0.262530 0.372164 Hg\n0.230671 0.237470 0.627836 Hg\n0.478942 0.293651 0.995299 Hg\n0.978942 0.206349 0.004701 Hg\n0.521058 0.793651 0.504701 Hg\n0.021058 0.706349 0.495299 Hg\n0.521058 0.706349 0.004701 Hg\n0.021058 0.793651 0.995299 Hg\n0.478942 0.206349 0.495299 Hg\n0.978942 0.293651 0.504701 Hg\n0.479681 0.245848 0.745953 Hg\n0.979681 0.254152 0.254047 Hg\n0.520319 0.745848 0.754047 Hg\n0.020319 0.754152 0.245953 Hg\n0.520319 0.754152 0.254047 Hg\n0.020319 0.745848 0.745953 Hg\n0.479681 0.254152 0.245953 Hg\n0.979681 0.245848 0.754047 Hg\n0.589471 0.492177 0.855104 Hg\n0.089471 0.007823 0.144896 Hg\n0.410529 0.992177 0.644896 Hg\n0.910529 0.507823 0.355104 Hg\n0.410529 0.507823 0.144896 Hg\n0.910529 0.992177 0.855104 Hg\n0.589471 0.007823 0.355104 Hg\n0.089471 0.492177 0.644896 Hg\n0.901038 0.171878 0.872997 P\n0.401038 0.328122 0.127003 P\n0.098962 0.671878 0.627003 P\n0.598962 0.828122 0.372997 P\n0.098962 0.828122 0.127003 P\n0.598962 0.671878 0.872997 P\n0.901038 0.328122 0.372997 P\n0.401038 0.171878 0.627003 P\n0.564785 0.313150 0.864612 P\n0.064785 0.186850 0.135388 P\n0.435215 0.813150 0.635388 P\n0.935215 0.686850 0.364612 P\n0.435215 0.686850 0.135388 P\n0.935215 0.813150 0.864612 P\n0.564785 0.186850 0.364612 P\n0.064785 0.313150 0.635388 P\n0.359611 0.098006 0.010270 Cl\n0.859611 0.401994 0.989730 Cl\n0.640389 0.598006 0.489730 Cl\n0.140389 0.901994 0.510270 Cl\n0.640389 0.901994 0.989730 Cl\n0.140389 0.598006 0.010270 Cl\n0.359611 0.401994 0.510270 Cl\n0.859611 0.098006 0.489730 Cl\n0.127110 0.011874 0.947555 Cl\n0.627110 0.488126 0.052445 Cl\n0.872890 0.511874 0.552445 Cl\n0.372890 0.988126 0.447555 Cl\n0.872890 0.988126 0.052445 Cl\n0.372890 0.511874 0.947555 Cl\n0.127110 0.488126 0.447555 Cl\n0.627110 0.011874 0.552445 Cl\n0.265822 0.170185 0.821036 Cl\n0.765822 0.329815 0.178964 Cl\n0.734178 0.670185 0.678964 Cl\n0.234178 0.829815 0.321036 Cl\n0.734178 0.829815 0.178964 Cl\n0.234178 0.670185 0.821036 Cl\n0.265822 0.329815 0.321036 Cl\n0.765822 0.170185 0.678964 Cl\n0.228568 0.928916 0.765431 Cl\n0.728568 0.571084 0.234569 Cl\n0.771432 0.428916 0.734569 Cl\n0.271432 0.071084 0.265431 Cl\n0.771432 0.071084 0.234569 Cl\n0.271432 0.428916 0.765431 Cl\n0.228568 0.571084 0.265431 Cl\n0.728568 0.928916 0.734569 Cl\n0.335681 0.850019 0.953048 Cl\n0.835681 0.649981 0.046952 Cl\n0.664319 0.350019 0.546952 Cl\n0.164319 0.149981 0.453048 Cl\n0.664319 0.149981 0.046952 Cl\n0.164319 0.350019 0.953048 Cl\n0.335681 0.649981 0.453048 Cl\n0.835681 0.850019 0.546952 Cl\n0.472942 0.011898 0.827086 Cl\n0.972942 0.488102 0.172914 Cl\n0.527058 0.511898 0.672914 Cl\n0.027058 0.988102 0.327086 Cl\n0.527058 0.988102 0.172914 Cl\n0.027058 0.511898 0.827086 Cl\n0.472942 0.488102 0.327086 Cl\n0.972942 0.011898 0.672914 Cl\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Zr",
"Hg",
"P",
"Cl"
],
"chemical_system": "Cl-Hg-P-Zr",
"density": 5.177212848669309,
"density_atomic": 0.03469402302870019,
"volume": 2997.634489201996,
"volume_molar": 17.35786234712031,
"formula_full": "Zr8 Hg32 P16 Cl48",
"formula_reduced": "ZrHg4(PCl3)2",
"formula_anonymous": "AB2C4D6",
"energy": -376.61070239,
"energy_per_atom": -3.6212567537499996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.13870239,
"band_gap": 2.1134,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.200000Z",
"spacegroup": 61
},
{
"id": "mp-1407285",
"created_at": "2022-09-04T14:42:22.048305Z",
"structure_string": "Zn4 Cu4 O8\n1.0\n2.945296 0.000000 0.000000\n-0.508569 8.082537 0.000000\n-1.308341 -0.213924 8.076457\nZn Cu O\n4 4 8\ndirect\n0.658454 0.925703 0.238696 Zn\n0.384642 0.094378 0.787883 Zn\n0.179686 0.296244 0.125353 Zn\n0.833897 0.726910 0.902205 Zn\n0.205787 0.815933 0.576855 Cu\n0.230944 0.602392 0.276186 Cu\n0.755285 0.419001 0.758985 Cu\n0.822783 0.204787 0.448708 Cu\n0.400839 0.262854 0.596607 O\n0.279409 0.583850 0.801579 O\n0.737562 0.432918 0.230715 O\n0.629633 0.756443 0.427941 O\n0.790441 0.905449 0.728016 O\n0.076323 0.798902 0.124334 O\n0.238498 0.113976 0.299694 O\n0.968208 0.220928 0.901859 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-O-Zn",
"density": 5.56048648041423,
"density_atomic": 0.0832189915135984,
"volume": 192.26380552070881,
"volume_molar": 7.236498124368586,
"formula_full": "Zn4 Cu4 O8",
"formula_reduced": "ZnCuO2",
"formula_anonymous": "ABC2",
"energy": -79.76632948,
"energy_per_atom": -4.9853955925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.27032948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0340821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.121000Z",
"spacegroup": 1
},
{
"id": "mp-1220809",
"created_at": "2022-09-04T14:42:22.052929Z",
"structure_string": "Nb12 Tl1 Te15 As1\n1.0\n5.356130 -9.277089 0.000000\n5.356130 9.277089 0.000000\n0.000000 0.000000 7.322042\nNb Tl Te As\n12 1 15 1\ndirect\n0.437889 0.282041 0.000000 Nb\n0.437788 0.285884 0.500000 Nb\n0.717959 0.155848 0.000000 Nb\n0.714116 0.151903 0.500000 Nb\n0.844152 0.562111 0.000000 Nb\n0.848097 0.562212 0.500000 Nb\n0.220077 0.051965 0.765943 Nb\n0.220077 0.051965 0.234057 Nb\n0.948035 0.168112 0.765943 Nb\n0.948035 0.168112 0.234057 Nb\n0.831888 0.779923 0.765943 Nb\n0.831888 0.779923 0.234057 Nb\n0.333333 0.666667 0.000000 Tl\n0.397406 0.004287 0.000000 Te\n0.388382 0.004881 0.500000 Te\n0.995713 0.393118 0.000000 Te\n0.995119 0.383500 0.500000 Te\n0.606882 0.602594 0.000000 Te\n0.616500 0.611618 0.500000 Te\n0.269430 0.333845 0.751622 Te\n0.269430 0.333845 0.248378 Te\n0.666155 0.935585 0.751622 Te\n0.666155 0.935585 0.248378 Te\n0.064415 0.730570 0.751622 Te\n0.064415 0.730570 0.248378 Te\n0.000000 0.000000 0.500000 Te\n0.666667 0.333333 0.748988 Te\n0.666667 0.333333 0.251012 Te\n0.000000 0.000000 0.000000 As\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Nb",
"Tl",
"Te",
"As"
],
"chemical_system": "As-Nb-Te-Tl",
"density": 7.549416345962411,
"density_atomic": 0.039854095225517375,
"volume": 727.6542055691224,
"volume_molar": 15.110469139804247,
"formula_full": "Nb12 Tl1 Te15 As1",
"formula_reduced": "Nb12TlTe15As",
"formula_anonymous": "ABC12D15",
"energy": -194.89517086,
"energy_per_atom": -6.720523133103448,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.56517086,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.65e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.509000Z",
"spacegroup": 174
},
{
"id": "mp-1217503",
"created_at": "2022-09-04T14:42:22.076646Z",
"structure_string": "Tb1 Ti1 Fe11 C1\n1.0\n0.000000 0.000000 4.872448\n-4.274296 4.251943 2.436224\n-4.274296 -4.251943 -2.436224\nTb Ti Fe C\n1 1 11 1\ndirect\n0.006863 0.993137 0.006863 Tb\n0.634153 0.365847 0.634153 Ti\n0.724308 0.775692 0.224308 Fe\n0.277594 0.222406 0.777594 Fe\n0.497817 0.781625 0.777258 Fe\n0.497817 0.222742 0.218375 Fe\n0.500177 0.997545 0.499075 Fe\n0.001352 0.997545 0.499075 Fe\n0.500177 0.500925 0.002455 Fe\n0.001352 0.500925 0.002455 Fe\n0.356998 0.643002 0.356998 Fe\n0.999886 0.358868 0.358641 Fe\n0.999886 0.641359 0.641132 Fe\n0.501619 0.998381 0.001619 C\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Tb",
"Ti",
"Fe",
"C"
],
"chemical_system": "C-Fe-Tb-Ti",
"density": 7.811168001580761,
"density_atomic": 0.07904944023155082,
"volume": 177.1043534146648,
"volume_molar": 7.618195324799273,
"formula_full": "Tb1 Ti1 Fe11 C1",
"formula_reduced": "TbTiFe11C",
"formula_anonymous": "ABCD11",
"energy": -116.19289766999998,
"energy_per_atom": -8.299492690714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.19289766999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9768427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.207000Z",
"spacegroup": 44
},
{
"id": "mp-1114120",
"created_at": "2022-09-04T14:42:22.081378Z",
"structure_string": "K1 Rb2 Sc1 Br6\n1.0\n0.000000 5.798193 5.798193\n5.798193 0.000000 5.798193\n5.798193 5.798193 0.000000\nK Rb Sc Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.770640 0.229360 0.229360 Br\n0.229360 0.229360 0.770640 Br\n0.229360 0.770640 0.770640 Br\n0.229360 0.770640 0.229360 Br\n0.770640 0.229360 0.770640 Br\n0.770640 0.770640 0.229360 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Sc",
"Br"
],
"chemical_system": "Br-K-Rb-Sc",
"density": 3.1281094186845086,
"density_atomic": 0.02565027363416453,
"volume": 389.85938873886465,
"volume_molar": 23.47788115593002,
"formula_full": "K1 Rb2 Sc1 Br6",
"formula_reduced": "KRb2ScBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.93429612,
"energy_per_atom": -3.993429612,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.73029612,
"band_gap": 3.1918,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.909000Z",
"spacegroup": 225
}
]
}