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=is_theoretical&page=12179",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12177",
"results": [
{
"id": "mp-1315117",
"created_at": "2022-09-04T14:48:11.147342Z",
"structure_string": "Li10 Mn6 O16\n1.0\n4.992153 -0.101981 0.279387\n-1.510027 4.850911 0.208412\n-0.455202 -0.411067 11.854038\nLi Mn O\n10 6 16\ndirect\n0.004772 0.501992 0.124942 Li\n0.994823 0.497633 0.625043 Li\n0.999730 0.499739 0.375020 Li\n0.000401 0.500238 0.875035 Li\n0.503731 0.004895 0.125304 Li\n0.496234 0.994877 0.624686 Li\n0.502808 0.504469 0.240503 Li\n0.503318 0.505315 0.750762 Li\n0.497348 0.495472 0.999405 Li\n0.496802 0.495199 0.509535 Li\n0.500261 0.000370 0.875059 Mn\n0.499769 0.999803 0.374907 Mn\n0.005723 0.001866 0.002652 Mn\n0.991444 0.991951 0.502337 Mn\n0.008178 0.007680 0.247568 Mn\n0.994660 0.998471 0.747378 Mn\n0.235290 0.248693 0.138891 O\n0.206761 0.221692 0.614478 O\n0.792985 0.778044 0.135434 O\n0.764533 0.751050 0.611099 O\n0.241967 0.217893 0.374676 O\n0.263292 0.234071 0.881266 O\n0.757526 0.781708 0.375178 O\n0.737479 0.766684 0.868840 O\n0.741436 0.214338 0.488651 O\n0.746260 0.218918 0.990298 O\n0.753064 0.224863 0.259314 O\n0.745345 0.225326 0.755963 O\n0.258042 0.785171 0.261234 O\n0.254322 0.781586 0.759865 O\n0.246501 0.774762 0.490550 O\n0.255195 0.775232 0.994128 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.7969699485841235,
"density_atomic": 0.11170631660939306,
"volume": 286.465447714075,
"volume_molar": 5.391047653158063,
"formula_full": "Li10 Mn6 O16",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -222.00698067,
"energy_per_atom": -6.9377181459375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.00698067,
"band_gap": 0.7046000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9935536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.289000Z",
"spacegroup": 2
},
{
"id": "mp-1403705",
"created_at": "2022-09-04T14:48:11.149996Z",
"structure_string": "Mn3 Zn2 O8\n1.0\n2.890469 4.997761 0.000000\n-2.890469 4.997761 0.000000\n0.000000 1.193716 4.828040\nMn Zn O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.744079 0.255921 0.500000 Mn\n0.255921 0.744079 0.500000 Mn\n0.288218 0.288218 0.119108 Zn\n0.711782 0.711782 0.880892 Zn\n0.607251 0.607251 0.588834 O\n0.392749 0.392749 0.411166 O\n0.100768 0.100768 0.619900 O\n0.899232 0.899232 0.380100 O\n0.111927 0.658430 0.875575 O\n0.658430 0.111927 0.875575 O\n0.341570 0.888073 0.124425 O\n0.888073 0.341570 0.124425 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 5.042993614225286,
"density_atomic": 0.09319630573245034,
"volume": 139.49050767442046,
"volume_molar": 6.461780553070924,
"formula_full": "Mn3 Zn2 O8",
"formula_reduced": "Mn3Zn2O8",
"formula_anonymous": "A2B3C8",
"energy": -93.29908376,
"energy_per_atom": -7.176852596923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.79908376,
"band_gap": 1.2298999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9997968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.144000Z",
"spacegroup": 12
},
{
"id": "mp-1175490",
"created_at": "2022-09-04T14:48:11.156617Z",
"structure_string": "Li7 Mn5 O12\n1.0\n1.497833 -2.594323 0.000000\n1.497833 2.594323 0.000000\n0.000000 0.000000 29.530081\nLi Mn O\n7 5 12\ndirect\n0.666667 0.333333 0.075147 Li\n0.000000 0.000000 0.250336 Li\n0.333333 0.666667 0.416573 Li\n0.666667 0.333333 0.583427 Li\n0.000000 0.000000 0.749664 Li\n0.333333 0.666667 0.924853 Li\n0.000000 0.000000 0.000000 Li\n0.666667 0.333333 0.833173 Mn\n0.333333 0.666667 0.166827 Mn\n0.666667 0.333333 0.333317 Mn\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.666683 Mn\n0.666667 0.333333 0.204820 O\n0.000000 0.000000 0.371222 O\n0.333333 0.666667 0.537754 O\n0.666667 0.333333 0.704681 O\n0.000000 0.000000 0.866788 O\n0.333333 0.666667 0.042928 O\n0.666667 0.333333 0.957072 O\n0.000000 0.000000 0.133212 O\n0.333333 0.666667 0.295319 O\n0.666667 0.333333 0.462246 O\n0.000000 0.000000 0.628778 O\n0.333333 0.666667 0.795180 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.728223175711599,
"density_atomic": 0.10457531158699178,
"volume": 229.4996747873461,
"volume_molar": 5.758663941431755,
"formula_full": "Li7 Mn5 O12",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -165.5533074,
"energy_per_atom": -6.8980544749999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.9693074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.004942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.253000Z",
"spacegroup": 164
},
{
"id": "mp-1218257",
"created_at": "2022-09-04T14:48:11.160749Z",
"structure_string": "Sr1 La3 Mn4 O12\n1.0\n2.788957 1.626638 4.496406\n-5.597598 -3.232348 4.501125\n2.789620 -4.848778 -0.011600\nSr La Mn O\n1 3 4 12\ndirect\n0.499957 0.250026 0.002929 Sr\n0.999929 0.750160 0.496736 La\n0.500114 0.749980 0.999825 La\n0.999986 0.249941 0.500739 La\n0.000012 0.499380 0.000228 Mn\n0.500240 0.000729 0.499742 Mn\n0.999888 0.000621 0.000268 Mn\n0.499715 0.499321 0.499849 Mn\n0.220639 0.532731 0.720115 O\n0.725621 0.022013 0.225925 O\n0.274392 0.477958 0.225550 O\n0.779582 0.967326 0.720335 O\n0.999896 0.750006 0.059712 O\n0.499912 0.249958 0.550908 O\n0.723401 0.537795 0.776477 O\n0.214546 0.025522 0.285897 O\n0.000098 0.249997 0.934866 O\n0.500118 0.750057 0.437461 O\n0.785214 0.474432 0.286110 O\n0.276741 0.962047 0.776329 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 6.237550235371224,
"density_atomic": 0.08200888248140867,
"volume": 243.8760216557515,
"volume_molar": 7.343278651998719,
"formula_full": "Sr1 La3 Mn4 O12",
"formula_reduced": "SrLa3Mn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -170.34040994000003,
"energy_per_atom": -8.517020497,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.42440994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0054817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.938000Z",
"spacegroup": 3
},
{
"id": "mp-1232250",
"created_at": "2022-09-04T14:48:11.162797Z",
"structure_string": "Ho8 Mg4 S16\n1.0\n12.560941 0.000000 0.000000\n0.000000 3.823790 0.000000\n0.000000 0.000000 13.260421\nHo Mg S\n8 4 16\ndirect\n0.114787 0.250000 0.078415 Ho\n0.885213 0.750000 0.921585 Ho\n0.385213 0.750000 0.578415 Ho\n0.614787 0.250000 0.421585 Ho\n0.141554 0.250000 0.704320 Ho\n0.858446 0.750000 0.295680 Ho\n0.358446 0.750000 0.204320 Ho\n0.641554 0.250000 0.795680 Ho\n0.116639 0.750000 0.440587 Mg\n0.883361 0.250000 0.559413 Mg\n0.383361 0.250000 0.940587 Mg\n0.616639 0.750000 0.059413 Mg\n0.014896 0.750000 0.612596 S\n0.985104 0.250000 0.387404 S\n0.485104 0.250000 0.112596 S\n0.514896 0.750000 0.887404 S\n0.030322 0.250000 0.882726 S\n0.969678 0.750000 0.117274 S\n0.469678 0.750000 0.382726 S\n0.530322 0.250000 0.617274 S\n0.221436 0.250000 0.254868 S\n0.778564 0.750000 0.745132 S\n0.278564 0.750000 0.754868 S\n0.721436 0.250000 0.245132 S\n0.257602 0.750000 0.016935 S\n0.742398 0.250000 0.983065 S\n0.242398 0.250000 0.516935 S\n0.757602 0.750000 0.483065 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ho",
"Mg",
"S"
],
"chemical_system": "Ho-Mg-S",
"density": 5.0311347482623345,
"density_atomic": 0.04396271548279099,
"volume": 636.9033325741782,
"volume_molar": 13.698291140267122,
"formula_full": "Ho8 Mg4 S16",
"formula_reduced": "Ho2MgS4",
"formula_anonymous": "AB2C4",
"energy": -168.24973813,
"energy_per_atom": -6.008919218928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.20173813,
"band_gap": 1.8892,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.067000Z",
"spacegroup": 62
},
{
"id": "mp-1521598",
"created_at": "2022-09-04T14:48:11.189429Z",
"structure_string": "Pr1 Eu1 Zr1 Fe1 O6\n1.0\n0.000000 -4.096628 -4.096628\n4.096628 -0.000000 -4.096628\n4.096628 -4.096628 0.000000\nPr Eu Zr Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Zr\n-0.000000 0.000000 -0.000000 Fe\n0.753920 0.246080 0.246080 O\n0.246080 0.753920 0.753920 O\n0.753920 0.246080 0.753920 O\n0.246080 0.753920 0.246080 O\n0.753920 0.753920 0.246080 O\n0.246080 0.246080 0.753920 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Pr",
"Eu",
"Zr",
"Fe",
"O"
],
"chemical_system": "Eu-Fe-O-Pr-Zr",
"density": 6.472220372138569,
"density_atomic": 0.07272611983856599,
"volume": 137.5021797147645,
"volume_molar": 8.280574810491284,
"formula_full": "Pr1 Eu1 Zr1 Fe1 O6",
"formula_reduced": "PrEuZrFeO6",
"formula_anonymous": "ABCDE6",
"energy": -92.25403199,
"energy_per_atom": -9.225403199,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.87603199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.8698402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.497000Z",
"spacegroup": 216
},
{
"id": "mp-1217136",
"created_at": "2022-09-04T14:48:11.193244Z",
"structure_string": "Ti8 Al15 Rh7\n1.0\n-4.323827 4.334999 6.121315\n4.323827 -4.334999 6.121315\n4.323827 4.334999 -6.121315\nTi Al Rh\n8 15 7\ndirect\n0.789843 0.289062 0.072630 Ti\n0.216432 0.289062 0.499219 Ti\n0.210004 0.710004 0.500000 Ti\n0.216432 0.717213 0.927370 Ti\n0.789843 0.717213 0.500781 Ti\n0.783952 0.283952 0.500000 Ti\n0.379020 0.122729 0.743709 Ti\n0.379020 0.635311 0.256291 Ti\n0.998168 0.498168 0.500000 Al\n0.153252 0.344588 0.191335 Al\n0.153252 0.961917 0.808665 Al\n0.150745 0.346360 0.804385 Al\n0.541974 0.346360 0.195615 Al\n0.845740 0.652624 0.806885 Al\n0.845740 0.038855 0.193115 Al\n0.843901 0.653795 0.190106 Al\n0.463689 0.653795 0.809894 Al\n0.379516 0.121717 0.257799 Al\n0.863919 0.121717 0.742201 Al\n0.621778 0.877878 0.256100 Al\n0.621778 0.365678 0.743900 Al\n0.621115 0.878154 0.742961 Al\n0.135192 0.878154 0.257039 Al\n0.001288 0.000096 0.501643 Rh\n0.498453 0.000096 0.998808 Rh\n0.497719 0.497719 0.000000 Rh\n0.498453 0.499645 0.498357 Rh\n0.001288 0.499645 0.001192 Rh\n0.999062 0.999062 0.000000 Rh\n0.499428 0.999428 0.500000 Rh\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ti",
"Al",
"Rh"
],
"chemical_system": "Al-Rh-Ti",
"density": 5.456167709289437,
"density_atomic": 0.06536710089810303,
"volume": 458.94646676720834,
"volume_molar": 9.212800747255969,
"formula_full": "Ti8 Al15 Rh7",
"formula_reduced": "Ti8Al15Rh7",
"formula_anonymous": "A7B8C15",
"energy": -194.05298273,
"energy_per_atom": -6.468432757666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.05298273,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.952000Z",
"spacegroup": 44
},
{
"id": "mp-1016270",
"created_at": "2022-09-04T14:48:11.205933Z",
"structure_string": "Mg7 Sb1\n1.0\n3.164166 -5.480495 0.000000\n3.164166 5.480495 0.000000\n0.000000 0.000000 5.319831\nMg Sb\n7 1\ndirect\n0.833818 0.667637 0.500000 Mg\n0.332363 0.166182 0.500000 Mg\n0.833818 0.166182 0.500000 Mg\n0.500703 0.499297 0.000000 Mg\n0.998595 0.499297 0.000000 Mg\n0.500703 0.001405 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.500000 Sb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 2.627053251988116,
"density_atomic": 0.043359384636133966,
"volume": 184.50446350046033,
"volume_molar": 13.888898125600681,
"formula_full": "Mg7 Sb1",
"formula_reduced": "Mg7Sb",
"formula_anonymous": "AB7",
"energy": -15.98617194,
"energy_per_atom": -1.9982714925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.79417194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.576000Z",
"spacegroup": 187
},
{
"id": "mp-1420266",
"created_at": "2022-09-04T14:48:11.207349Z",
"structure_string": "V2 Cl10\n1.0\n6.413424 0.000000 0.000000\n-3.024892 6.239021 0.000000\n-0.185482 -3.641775 8.507431\nV Cl\n2 10\ndirect\n0.115088 0.001003 0.279978 V\n0.884912 0.998997 0.720022 V\n0.263193 0.210437 0.459311 Cl\n0.736807 0.789563 0.540689 Cl\n0.257585 0.785385 0.348951 Cl\n0.742415 0.214615 0.651049 Cl\n0.482780 0.233910 0.084245 Cl\n0.517220 0.766090 0.915755 Cl\n0.955458 0.223207 0.255139 Cl\n0.044542 0.776793 0.744861 Cl\n0.898065 0.768253 0.178744 Cl\n0.101935 0.231747 0.821256 Cl\n",
"nsites": 12,
"nelements": 2,
"elements": [
"V",
"Cl"
],
"chemical_system": "Cl-V",
"density": 2.2263952557843436,
"density_atomic": 0.035251403327327464,
"volume": 340.41197987421407,
"volume_molar": 17.083407159940034,
"formula_full": "V2 Cl10",
"formula_reduced": "VCl5",
"formula_anonymous": "AB5",
"energy": -25.418767870000003,
"energy_per_atom": -2.1182306558333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.27876787,
"band_gap": 0.1695999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.055000Z",
"spacegroup": 2
},
{
"id": "mp-1034467",
"created_at": "2022-09-04T14:48:11.200438Z",
"structure_string": "Mg14 V1 Cr1 O16\n1.0\n8.523510 0.000000 0.000000\n0.000000 8.523510 -0.000000\n0.000000 0.000000 4.326631\nMg V Cr O\n14 1 1 16\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.251183 0.500000 Mg\n-0.000000 0.748817 0.500000 Mg\n0.500000 0.250323 0.500000 Mg\n0.500000 0.749677 0.500000 Mg\n0.251183 0.000000 0.500000 Mg\n0.250323 0.500000 0.500000 Mg\n0.748817 -0.000000 0.500000 Mg\n0.749677 0.500000 0.500000 Mg\n0.249866 0.249866 0.000000 Mg\n0.249866 0.750134 -0.000000 Mg\n0.750134 0.249866 0.000000 Mg\n0.750134 0.750134 0.000000 Mg\n-0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 Cr\n0.254749 0.000000 0.000000 O\n0.246516 0.500000 0.000000 O\n0.745251 0.000000 0.000000 O\n0.753484 0.500000 0.000000 O\n0.249655 0.249655 0.500000 O\n0.249655 0.750345 0.500000 O\n0.750345 0.249655 0.500000 O\n0.750345 0.750345 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.254749 -0.000000 O\n-0.000000 0.745251 0.000000 O\n0.500000 0.246516 0.000000 O\n0.500000 0.753484 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O-V",
"density": 3.693707210105456,
"density_atomic": 0.10180360814839408,
"volume": 314.330705777689,
"volume_molar": 5.915449235573089,
"formula_full": "Mg14 V1 Cr1 O16",
"formula_reduced": "Mg14VCrO16",
"formula_anonymous": "ABC14D16",
"energy": -212.94268351,
"energy_per_atom": -6.6544588596875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.25168351,
"band_gap": 4.262100000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.495000Z",
"spacegroup": 123
},
{
"id": "mp-1045910",
"created_at": "2022-09-04T14:48:11.232894Z",
"structure_string": "Ba4 Mg2 Mn4 Cu2 F28\n1.0\n5.331508 0.001806 0.003422\n-2.664399 6.977162 -0.320814\n0.009724 -0.311947 14.832293\nBa Mg Mn Cu F\n4 2 4 2 28\ndirect\n0.110845 0.370257 0.626776 Ba\n0.260314 0.368841 0.126617 Ba\n0.891185 0.631783 0.373557 Ba\n0.741413 0.631806 0.873171 Ba\n0.436397 0.004916 0.749827 Mg\n0.565617 0.000525 0.249934 Mg\n0.099166 0.238252 0.873640 Mn\n0.903029 0.761616 0.126495 Mn\n0.141780 0.239480 0.373509 Mn\n0.859925 0.762809 0.626487 Mn\n0.500703 0.999984 0.999911 Cu\n0.501421 0.001527 0.499756 Cu\n0.900657 0.994185 0.338002 F\n0.880162 0.284525 0.454130 F\n0.121237 0.718367 0.545845 F\n0.648293 0.507218 0.597270 F\n0.603640 0.096595 0.624649 F\n0.510652 0.907869 0.874502 F\n0.403519 0.283619 0.954078 F\n0.905404 0.006709 0.162612 F\n0.383677 0.321019 0.770664 F\n0.352310 0.495248 0.402433 F\n0.813543 0.217946 0.788940 F\n0.145005 0.494903 0.900720 F\n0.411158 0.218893 0.289843 F\n0.191354 0.782527 0.210509 F\n0.490943 0.093322 0.125181 F\n0.620982 0.674209 0.229214 F\n0.129014 0.839224 0.010200 F\n0.102081 0.008008 0.662160 F\n0.872296 0.160639 0.989949 F\n0.713167 0.842619 0.510669 F\n0.597823 0.716565 0.046082 F\n0.591364 0.784271 0.709940 F\n0.948331 0.326132 0.271245 F\n0.288901 0.160564 0.488816 F\n0.398895 0.906523 0.374506 F\n0.094541 0.992273 0.838092 F\n0.052432 0.674126 0.728541 F\n0.858258 0.505638 0.098184 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Mn",
"Cu",
"F"
],
"chemical_system": "Ba-Cu-F-Mg-Mn",
"density": 4.448066229526697,
"density_atomic": 0.07255790360636825,
"volume": 551.2838438249653,
"volume_molar": 8.299772265569494,
"formula_full": "Ba4 Mg2 Mn4 Cu2 F28",
"formula_reduced": "Ba2MgMn2CuF14",
"formula_anonymous": "ABC2D2E14",
"energy": -237.53245128,
"energy_per_atom": -5.938311282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.92445128,
"band_gap": 1.0008,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9991119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.572000Z",
"spacegroup": 1
},
{
"id": "mp-1185247",
"created_at": "2022-09-04T14:48:11.282471Z",
"structure_string": "Li2 Ce1 In1\n1.0\n0.000000 3.536433 3.536433\n3.536433 0.000000 3.536433\n3.536433 3.536433 0.000000\nLi Ce In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ce",
"In"
],
"chemical_system": "Ce-In-Li",
"density": 5.046356322687115,
"density_atomic": 0.04522032633599171,
"volume": 88.455796852937,
"volume_molar": 13.31733149215879,
"formula_full": "Li2 Ce1 In1",
"formula_reduced": "Li2CeIn",
"formula_anonymous": "ABC2",
"energy": -13.26866269,
"energy_per_atom": -3.3171656725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.26866269,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0062219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.971000Z",
"spacegroup": 225
}
]
}