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=-created_at&page=1746",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=1744",
"results": [
{
"id": "mp-695698",
"created_at": "2022-09-04T14:47:09.094403Z",
"structure_string": "Ca4 Ti2 Al2 Si4 O18 F2\n1.0\n5.444996 0.000000 0.000000\n-1.785143 6.862959 0.000000\n-0.746933 -3.251884 9.869869\nCa Ti Al Si O F\n4 2 2 4 18 2\ndirect\n0.997717 0.583665 0.835066 Ca\n0.503808 0.084249 0.332291 Ca\n0.002283 0.416335 0.164934 Ca\n0.496192 0.915751 0.667709 Ca\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.027260 0.093321 0.847746 Si\n0.523544 0.590345 0.335307 Si\n0.972740 0.906679 0.152254 Si\n0.476456 0.409655 0.664693 Si\n0.251143 0.021420 0.117058 O\n0.145620 0.334960 0.947588 O\n0.745805 0.536758 0.627788 O\n0.440870 0.591271 0.180669 O\n0.239109 0.961741 0.851782 O\n0.627828 0.826381 0.440999 O\n0.760891 0.038259 0.148218 O\n0.559130 0.408729 0.819331 O\n0.892774 0.215792 0.466690 O\n0.944350 0.095434 0.692185 O\n0.733337 0.458794 0.339645 O\n0.854380 0.665040 0.052412 O\n0.266663 0.541206 0.660355 O\n0.055650 0.904566 0.307815 O\n0.748857 0.978580 0.882942 O\n0.107226 0.784208 0.533310 O\n0.372172 0.173619 0.559001 O\n0.254195 0.463242 0.372212 O\n0.399682 0.715146 0.964211 F\n0.600318 0.284854 0.035789 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Ca",
"Ti",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O-Si-Ti",
"density": 3.369193907386294,
"density_atomic": 0.08676201315019852,
"volume": 368.82500576148493,
"volume_molar": 6.940987814073354,
"formula_full": "Ca4 Ti2 Al2 Si4 O18 F2",
"formula_reduced": "Ca2TiAlSi2O9F",
"formula_anonymous": "ABCD2E2F9",
"energy": -258.18730189,
"energy_per_atom": -8.0683531840625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.89730189,
"band_gap": 3.0731,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.282000Z",
"spacegroup": 2
},
{
"id": "mp-684996",
"created_at": "2022-09-04T14:47:09.084805Z",
"structure_string": "Ba3 La1 Zn1 Re1 W1 O12\n1.0\n9.400639 -2.869813 0.000000\n9.400639 2.869813 0.000000\n8.524547 0.000000 4.892846\nBa La Zn Re W O\n3 1 1 1 1 12\ndirect\n0.708454 0.708454 0.708454 Ba\n0.291170 0.291170 0.291170 Ba\n0.130965 0.130965 0.130965 Ba\n0.872672 0.872672 0.872672 La\n0.999316 0.999316 0.999316 Zn\n0.422049 0.422049 0.422049 Re\n0.577849 0.577849 0.577849 W\n0.289947 0.784799 0.784799 O\n0.784799 0.289947 0.784799 O\n0.784799 0.784799 0.289947 O\n0.378990 0.378990 0.869296 O\n0.378990 0.869296 0.378990 O\n0.869296 0.378990 0.378990 O\n0.140076 0.616485 0.616485 O\n0.616485 0.140076 0.616485 O\n0.616485 0.616485 0.140076 O\n0.222282 0.222282 0.693094 O\n0.222282 0.693094 0.222282 O\n0.693094 0.222282 0.222282 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ba",
"La",
"Zn",
"Re",
"W",
"O"
],
"chemical_system": "Ba-La-O-Re-W-Zn",
"density": 7.411659485636992,
"density_atomic": 0.07196993071074544,
"volume": 263.99914259141025,
"volume_molar": 8.367578932656755,
"formula_full": "Ba3 La1 Zn1 Re1 W1 O12",
"formula_reduced": "Ba3LaZnReWO12",
"formula_anonymous": "ABCDE3F12",
"energy": -148.74110499,
"energy_per_atom": -7.82847921,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.05910499,
"band_gap": 2.0438,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.275000Z",
"spacegroup": 160
},
{
"id": "mp-1078089",
"created_at": "2022-09-04T14:47:09.083557Z",
"structure_string": "Pd3 Pb2 Se2\n1.0\n5.237701 -3.037574 0.000000\n5.237701 3.037574 0.000000\n3.476077 0.000000 4.957545\nPd Pb Se\n3 2 2\ndirect\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.785024 0.785024 0.785024 Se\n0.214976 0.214976 0.214976 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Pd",
"Pb",
"Se"
],
"chemical_system": "Pb-Pd-Se",
"density": 9.385235726093818,
"density_atomic": 0.04437453446633474,
"volume": 157.74813379305718,
"volume_molar": 13.57116380470147,
"formula_full": "Pd3 Pb2 Se2",
"formula_reduced": "Pd3(PbSe)2",
"formula_anonymous": "A2B2C3",
"energy": -33.76506229,
"energy_per_atom": -4.8235803271428574,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.82106229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002391,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.158000Z",
"spacegroup": 166
},
{
"id": "mp-6567",
"created_at": "2022-09-04T14:47:09.083123Z",
"structure_string": "Li2 Nd2 P8 O24\n1.0\n3.587990 8.478375 0.000000\n-3.587990 8.478375 0.000000\n0.000000 6.138453 8.161691\nLi Nd P O\n2 2 8 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.228033 0.771967 0.250000 Nd\n0.771967 0.228033 0.750000 Nd\n0.689896 0.010757 0.205970 P\n0.989243 0.310104 0.294030 P\n0.310104 0.989243 0.794030 P\n0.010757 0.689896 0.705970 P\n0.583879 0.687232 0.388844 P\n0.312768 0.416121 0.111156 P\n0.416121 0.312768 0.611156 P\n0.687232 0.583879 0.888844 P\n0.763514 0.999501 0.034962 O\n0.000499 0.236486 0.465038 O\n0.236486 0.000499 0.965038 O\n0.999501 0.763514 0.534962 O\n0.842392 0.997987 0.234892 O\n0.002013 0.157608 0.265108 O\n0.157608 0.002013 0.765108 O\n0.997987 0.842392 0.734892 O\n0.458218 0.221874 0.235566 O\n0.778126 0.541782 0.264434 O\n0.579790 0.561728 0.563836 O\n0.438272 0.420210 0.936164 O\n0.420210 0.438272 0.436164 O\n0.561728 0.579790 0.063836 O\n0.832752 0.651021 0.848075 O\n0.348979 0.167248 0.651925 O\n0.167248 0.348979 0.151925 O\n0.651021 0.832752 0.348075 O\n0.819370 0.391305 0.834675 O\n0.608695 0.180630 0.665325 O\n0.180630 0.608695 0.165325 O\n0.391305 0.819370 0.334675 O\n0.221874 0.458218 0.735566 O\n0.541782 0.778126 0.764434 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Nd",
"P",
"O"
],
"chemical_system": "Li-Nd-O-P",
"density": 3.1238334091011137,
"density_atomic": 0.0724984148709225,
"volume": 496.5625809073903,
"volume_molar": 8.306582662147758,
"formula_full": "Li2 Nd2 P8 O24",
"formula_reduced": "LiNd(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -278.18223451,
"energy_per_atom": -7.727284291944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.69423451,
"band_gap": 5.677,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019616,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.364000Z",
"spacegroup": 15
},
{
"id": "mp-20288",
"created_at": "2022-09-04T14:47:09.083040Z",
"structure_string": "Ce6 C6 O18 F6\n1.0\n3.580546 -6.201688 0.000000\n3.580546 6.201688 0.000000\n0.000000 0.000000 9.861317\nCe C O F\n6 6 18 6\ndirect\n0.340436 0.000000 0.500000 Ce\n0.000000 0.340436 0.500000 Ce\n0.659564 0.659564 0.000000 Ce\n0.340436 0.000000 0.000000 Ce\n0.659564 0.659564 0.500000 Ce\n0.000000 0.340436 0.000000 Ce\n0.708385 0.033233 0.250000 C\n0.675152 0.966767 0.750000 C\n0.966767 0.675152 0.250000 C\n0.324848 0.291615 0.250000 C\n0.291615 0.324848 0.750000 C\n0.033233 0.708385 0.750000 C\n0.211388 0.891548 0.750000 O\n0.382090 0.327219 0.635550 O\n0.054870 0.672781 0.135550 O\n0.108452 0.319839 0.750000 O\n0.617910 0.945130 0.364450 O\n0.382090 0.327219 0.864450 O\n0.945130 0.617910 0.635550 O\n0.672781 0.054870 0.635550 O\n0.327219 0.382090 0.364450 O\n0.319839 0.108452 0.250000 O\n0.680161 0.788612 0.750000 O\n0.327219 0.382090 0.135550 O\n0.672781 0.054870 0.864450 O\n0.788612 0.680161 0.250000 O\n0.945130 0.617910 0.864450 O\n0.891548 0.211388 0.250000 O\n0.054870 0.672781 0.364450 O\n0.617910 0.945130 0.135550 O\n0.333333 0.666667 0.549100 F\n0.666667 0.333333 0.450900 F\n0.666667 0.333333 0.049100 F\n0.333333 0.666667 0.950900 F\n0.000000 0.000000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ce",
"C",
"O",
"F"
],
"chemical_system": "C-Ce-F-O",
"density": 4.98499615169875,
"density_atomic": 0.08220124857253222,
"volume": 437.9495521681103,
"volume_molar": 7.3260940248203426,
"formula_full": "Ce6 C6 O18 F6",
"formula_reduced": "CeCO3F",
"formula_anonymous": "ABCD3",
"energy": -300.95449327,
"energy_per_atom": -8.359847035277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.81649327,
"band_gap": 0.0524000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9990719,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.467000Z",
"spacegroup": 190
},
{
"id": "mp-1224419",
"created_at": "2022-09-04T14:47:09.082376Z",
"structure_string": "Hf1 Nb1 N2\n1.0\n5.286197 -1.589453 0.000000\n5.286197 1.589453 0.000000\n4.808281 0.000000 2.711214\nHf Nb N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.254231 0.254231 0.254231 N\n0.745769 0.745769 0.745769 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Nb",
"N"
],
"chemical_system": "Hf-N-Nb",
"density": 10.912650625559788,
"density_atomic": 0.08779608756204779,
"volume": 45.56011675546584,
"volume_molar": 6.859235903586246,
"formula_full": "Hf1 Nb1 N2",
"formula_reduced": "HfNbN2",
"formula_anonymous": "ABC2",
"energy": -42.86449665,
"energy_per_atom": -10.7161241625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.14249665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.808000Z",
"spacegroup": 166
},
{
"id": "mp-625541",
"created_at": "2022-09-04T14:47:09.081682Z",
"structure_string": "Sn12 H8 O16\n1.0\n8.008029 0.000000 0.000000\n0.000000 8.008029 0.000000\n0.000000 0.000000 9.149543\nSn H O\n12 8 16\ndirect\n0.796461 0.617835 0.501409 Sn\n0.296461 0.882165 0.998591 Sn\n0.203539 0.382165 0.501409 Sn\n0.703539 0.117835 0.998591 Sn\n0.617835 0.203539 0.498591 Sn\n0.882165 0.703539 0.001409 Sn\n0.382165 0.796461 0.498591 Sn\n0.117835 0.296461 0.001409 Sn\n0.500000 0.500000 0.778525 Sn\n0.000000 0.000000 0.721475 Sn\n0.500000 0.500000 0.221475 Sn\n0.000000 0.000000 0.278525 Sn\n0.659462 0.822991 0.741373 H\n0.159462 0.677009 0.758627 H\n0.340538 0.177009 0.741373 H\n0.840538 0.322991 0.758627 H\n0.822991 0.340538 0.258627 H\n0.677009 0.840538 0.241373 H\n0.177009 0.659462 0.258627 H\n0.322991 0.159462 0.241373 H\n0.606962 0.745868 0.669338 O\n0.106962 0.754132 0.830662 O\n0.393038 0.254132 0.669338 O\n0.893038 0.245868 0.830662 O\n0.745868 0.393038 0.330662 O\n0.754132 0.893038 0.169338 O\n0.254132 0.606962 0.330662 O\n0.245868 0.106962 0.169338 O\n0.688187 0.417593 0.624620 O\n0.188187 0.082407 0.875380 O\n0.311813 0.582407 0.624620 O\n0.811813 0.917593 0.875380 O\n0.417593 0.311813 0.375380 O\n0.082407 0.811813 0.124620 O\n0.582407 0.688187 0.375380 O\n0.917593 0.188187 0.124620 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sn",
"H",
"O"
],
"chemical_system": "H-O-Sn",
"density": 4.77879606953906,
"density_atomic": 0.061355263247556975,
"volume": 586.7467287157868,
"volume_molar": 9.815198307766673,
"formula_full": "Sn12 H8 O16",
"formula_reduced": "Sn3(HO2)2",
"formula_anonymous": "A2B3C4",
"energy": -208.39782945,
"energy_per_atom": -5.788828595833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.40582945,
"band_gap": 2.3038,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.351000Z",
"spacegroup": 114
},
{
"id": "mp-22440",
"created_at": "2022-09-04T14:47:09.079791Z",
"structure_string": "Lu4 Si4 Ir4\n1.0\n4.175051 0.000000 0.000000\n0.000000 6.711237 0.000000\n0.000000 0.000000 7.423359\nLu Si Ir\n4 4 4\ndirect\n0.750000 0.505767 0.812569 Lu\n0.250000 0.994233 0.312569 Lu\n0.750000 0.005767 0.687431 Lu\n0.250000 0.494233 0.187431 Lu\n0.250000 0.706058 0.613715 Si\n0.250000 0.206058 0.886285 Si\n0.750000 0.293942 0.386285 Si\n0.750000 0.793942 0.113715 Si\n0.250000 0.841101 0.935179 Ir\n0.250000 0.341101 0.564821 Ir\n0.750000 0.658899 0.435179 Ir\n0.750000 0.158899 0.064821 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Lu",
"Si",
"Ir"
],
"chemical_system": "Ir-Lu-Si",
"density": 12.622272986474007,
"density_atomic": 0.05769210981011225,
"volume": 208.00071343372232,
"volume_molar": 10.43841312065249,
"formula_full": "Lu4 Si4 Ir4",
"formula_reduced": "LuSiIr",
"formula_anonymous": "ABC",
"energy": -88.56243108,
"energy_per_atom": -7.38020259,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.56243108,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.433000Z",
"spacegroup": 62
},
{
"id": "mp-756539",
"created_at": "2022-09-04T14:47:09.077494Z",
"structure_string": "Cd4 Fe8 O16\n1.0\n2.988166 0.000000 0.000000\n0.000000 9.310643 0.000000\n0.000000 0.000000 10.716366\nCd Fe O\n4 8 16\ndirect\n0.000000 0.495661 0.155392 Cd\n0.000000 0.992171 0.343286 Cd\n0.500000 0.504339 0.655392 Cd\n0.500000 0.007829 0.843286 Cd\n0.500000 0.166248 0.102506 Fe\n0.000000 0.818095 0.112188 Fe\n0.000000 0.312138 0.383823 Fe\n0.500000 0.664498 0.397106 Fe\n0.000000 0.833752 0.602506 Fe\n0.500000 0.181905 0.612188 Fe\n0.500000 0.687862 0.883823 Fe\n0.000000 0.335502 0.897106 Fe\n0.500000 0.357658 0.033018 O\n0.500000 0.664985 0.069902 O\n0.500000 0.968156 0.157472 O\n0.000000 0.217674 0.210656 O\n0.000000 0.737145 0.285235 O\n0.500000 0.459040 0.335911 O\n0.500000 0.160866 0.427858 O\n0.500000 0.865227 0.485965 O\n0.000000 0.642342 0.533018 O\n0.000000 0.335015 0.569902 O\n0.000000 0.031844 0.657472 O\n0.500000 0.782326 0.710656 O\n0.500000 0.262855 0.785235 O\n0.000000 0.540960 0.835911 O\n0.000000 0.839134 0.927858 O\n0.000000 0.134773 0.985965 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cd",
"Fe",
"O"
],
"chemical_system": "Cd-Fe-O",
"density": 6.4182747496308155,
"density_atomic": 0.09391308320967692,
"volume": 298.1480220118558,
"volume_molar": 6.412461985253478,
"formula_full": "Cd4 Fe8 O16",
"formula_reduced": "Cd(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -192.4920688,
"energy_per_atom": -6.874716742857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.4520688,
"band_gap": 0.8619000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9990861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.471000Z",
"spacegroup": 31
},
{
"id": "mp-1094202",
"created_at": "2022-09-04T14:47:09.077433Z",
"structure_string": "Mg1 Sn3\n1.0\n-1.688683 2.728191 5.644625\n1.688683 -2.728191 5.644625\n1.688683 2.728191 -5.644625\nMg Sn\n1 3\ndirect\n0.668674 0.000000 0.668674 Mg\n0.169507 0.500000 0.669507 Sn\n0.251824 0.254247 0.997577 Sn\n0.743329 0.745753 0.997577 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn",
"density": 6.073115953350755,
"density_atomic": 0.03845404248874971,
"volume": 104.02027306154504,
"volume_molar": 15.660618156756511,
"formula_full": "Mg1 Sn3",
"formula_reduced": "MgSn3",
"formula_anonymous": "AB3",
"energy": -13.56575179,
"energy_per_atom": -3.3914379475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.56575179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.046000Z",
"spacegroup": 44
},
{
"id": "mp-1369771",
"created_at": "2022-09-04T14:47:09.076918Z",
"structure_string": "Li4 Co7 O3 F13\n1.0\n6.065172 0.000000 0.000000\n-2.953034 5.329766 0.000000\n-0.273607 -3.368621 9.983270\nLi Co O F\n4 7 3 13\ndirect\n0.901501 0.183403 0.938832 Li\n0.130462 0.350791 0.559000 Li\n0.873262 0.665142 0.440504 Li\n0.116261 0.821111 0.057583 Li\n0.478090 0.740867 0.750156 Co\n0.463273 0.227895 0.771154 Co\n0.480676 0.992384 0.500434 Co\n0.496559 0.487776 0.001294 Co\n0.023387 0.750299 0.747012 Co\n0.994952 0.241799 0.251482 Co\n0.492430 0.747769 0.249140 Co\n0.305700 0.396532 0.867028 O\n0.273921 0.895662 0.858343 O\n0.268600 0.665568 0.626217 O\n0.757703 0.855014 0.864304 F\n0.749201 0.376019 0.873078 F\n0.742476 0.872787 0.370971 F\n0.726213 0.137110 0.633937 F\n0.240441 0.391694 0.363524 F\n0.754191 0.336555 0.383987 F\n0.745753 0.612427 0.639941 F\n0.259318 0.856169 0.375367 F\n0.265555 0.146112 0.627686 F\n0.243158 0.610437 0.127204 F\n0.234728 0.142246 0.122571 F\n0.755861 0.103773 0.133733 F\n0.726324 0.642658 0.115520 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.7833290239760906,
"density_atomic": 0.08366420408733993,
"volume": 322.7186619956818,
"volume_molar": 7.19798966080318,
"formula_full": "Li4 Co7 O3 F13",
"formula_reduced": "Li4Co7O3F13",
"formula_anonymous": "A3B4C7D13",
"energy": -140.57267849,
"energy_per_atom": -5.206395499629629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.03967849,
"band_gap": 0.4353,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.526000Z",
"spacegroup": 1
},
{
"id": "mp-1037601",
"created_at": "2022-09-04T14:47:09.071193Z",
"structure_string": "Ba1 Mg30 Zn1 O32\n1.0\n8.659412 0.000000 0.000000\n0.000000 8.659412 0.000000\n0.000000 0.000000 8.664588\nBa Mg Zn O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.242577 0.242577 0.000000 Mg\n0.242577 0.757423 0.000000 Mg\n0.757423 0.242577 0.000000 Mg\n0.757423 0.757423 0.000000 Mg\n0.249297 0.249297 0.500000 Mg\n0.249297 0.750703 0.500000 Mg\n0.750703 0.249297 0.500000 Mg\n0.750703 0.750703 0.500000 Mg\n0.000000 0.249321 0.250731 Mg\n0.000000 0.750679 0.250731 Mg\n0.500000 0.242535 0.257311 Mg\n0.500000 0.757465 0.257311 Mg\n0.000000 0.249321 0.749269 Mg\n0.000000 0.750679 0.749269 Mg\n0.500000 0.242535 0.742689 Mg\n0.500000 0.757465 0.742689 Mg\n0.249321 0.000000 0.250731 Mg\n0.242535 0.500000 0.257311 Mg\n0.750679 0.000000 0.250731 Mg\n0.757465 0.500000 0.257311 Mg\n0.249321 0.000000 0.749269 Mg\n0.242535 0.500000 0.742689 Mg\n0.750679 0.000000 0.749269 Mg\n0.757465 0.500000 0.742689 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.255157 O\n0.000000 0.500000 0.255993 O\n0.500000 0.000000 0.255993 O\n0.500000 0.500000 0.278848 O\n0.000000 0.000000 0.744843 O\n0.000000 0.500000 0.744007 O\n0.500000 0.000000 0.744007 O\n0.500000 0.500000 0.721152 O\n0.250347 0.250347 0.249151 O\n0.250347 0.749653 0.249151 O\n0.749653 0.250347 0.249151 O\n0.749653 0.749653 0.249151 O\n0.250347 0.250347 0.750849 O\n0.250347 0.749653 0.750849 O\n0.749653 0.250347 0.750849 O\n0.749653 0.749653 0.750849 O\n0.000000 0.247483 0.000000 O\n0.000000 0.752517 0.000000 O\n0.500000 0.221225 0.000000 O\n0.500000 0.778775 0.000000 O\n0.000000 0.248993 0.500000 O\n0.000000 0.751007 0.500000 O\n0.500000 0.244202 0.500000 O\n0.500000 0.755798 0.500000 O\n0.247483 0.000000 0.000000 O\n0.221225 0.500000 0.000000 O\n0.752517 0.000000 0.000000 O\n0.778775 0.500000 0.000000 O\n0.248993 0.000000 0.500000 O\n0.244202 0.500000 0.500000 O\n0.751007 0.000000 0.500000 O\n0.755798 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Zn",
"O"
],
"chemical_system": "Ba-Mg-O-Zn",
"density": 3.6902135971926557,
"density_atomic": 0.0985043139965649,
"volume": 649.7177372580032,
"volume_molar": 6.113580731306863,
"formula_full": "Ba1 Mg30 Zn1 O32",
"formula_reduced": "BaMg30ZnO32",
"formula_anonymous": "ABC30D32",
"energy": -396.76356248,
"energy_per_atom": -6.19943066375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.77956248,
"band_gap": 3.6403,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.348000Z",
"spacegroup": 123
}
]
}