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=-decomposes_to&page=11551",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=11549",
"results": [
{
"id": "mp-30661",
"created_at": "2022-09-04T14:46:12.069616Z",
"structure_string": "Sc1 Ga1 Pd2\n1.0\n0.000000 3.198844 3.198844\n3.198844 0.000000 3.198844\n3.198844 3.198844 0.000000\nSc Ga Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd-Sc",
"density": 8.3076138394217,
"density_atomic": 0.06110135092047532,
"volume": 65.46500101456158,
"volume_molar": 9.855986274080816,
"formula_full": "Sc1 Ga1 Pd2",
"formula_reduced": "ScGaPd2",
"formula_anonymous": "ABC2",
"energy": -23.21303692,
"energy_per_atom": -5.80325923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.21303692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.514000Z",
"spacegroup": 225
},
{
"id": "mp-29777",
"created_at": "2022-09-04T14:46:12.078907Z",
"structure_string": "Er4 Ge10\n1.0\n3.924673 0.000000 0.000000\n0.000000 4.044042 0.000000\n0.000000 0.000000 18.319522\nEr Ge\n4 10\ndirect\n0.500000 0.500000 0.627343 Er\n0.000000 0.000000 0.372657 Er\n0.500000 0.000000 0.190744 Er\n0.000000 0.500000 0.809256 Er\n0.500000 0.000000 0.503447 Ge\n0.000000 0.500000 0.496553 Ge\n0.500000 0.500000 0.330241 Ge\n0.000000 0.000000 0.669759 Ge\n0.000000 0.000000 0.067858 Ge\n0.500000 0.500000 0.932142 Ge\n0.000000 0.000000 0.930965 Ge\n0.500000 0.500000 0.069035 Ge\n0.000000 0.500000 0.238053 Ge\n0.500000 0.000000 0.761947 Ge\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Er",
"Ge"
],
"chemical_system": "Er-Ge",
"density": 7.969402242663568,
"density_atomic": 0.04814983054253365,
"volume": 290.75907105494286,
"volume_molar": 12.507086093855055,
"formula_full": "Er4 Ge10",
"formula_reduced": "Er2Ge5",
"formula_anonymous": "A2B5",
"energy": -71.62391114,
"energy_per_atom": -5.115993652857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.62391114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.325000Z",
"spacegroup": 59
},
{
"id": "mp-23068",
"created_at": "2022-09-04T14:46:12.172940Z",
"structure_string": "Nd2 Br2 O2\n1.0\n4.018941 0.000000 0.000000\n0.000000 4.018941 0.000000\n0.000000 0.000000 8.499456\nNd Br O\n2 2 2\ndirect\n0.000000 0.500000 0.858255 Nd\n0.500000 0.000000 0.141745 Nd\n0.500000 0.000000 0.665022 Br\n0.000000 0.500000 0.334978 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Br",
"O"
],
"chemical_system": "Br-Nd-O",
"density": 5.809502916892916,
"density_atomic": 0.04370557710859756,
"volume": 137.28225084619024,
"volume_molar": 13.778883974089778,
"formula_full": "Nd2 Br2 O2",
"formula_reduced": "NdBrO",
"formula_anonymous": "ABC",
"energy": -42.40890248,
"energy_per_atom": -7.068150413333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.96690248,
"band_gap": 4.483099999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006451,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.652000Z",
"spacegroup": 129
},
{
"id": "mp-774263",
"created_at": "2022-09-04T14:46:11.909689Z",
"structure_string": "Li13 Ti28 O56\n1.0\n6.694292 -7.913281 0.000000\n6.694292 7.913281 0.000000\n-2.659950 0.000000 10.017895\nLi Ti O\n13 28 56\ndirect\n0.875242 0.017698 0.302757 Li\n0.125021 0.267832 0.553622 Li\n0.553622 0.125021 0.267832 Li\n0.017698 0.302757 0.875242 Li\n0.589284 0.446326 0.160514 Li\n0.446326 0.160514 0.589284 Li\n0.696526 0.410740 0.839414 Li\n0.839414 0.696526 0.410740 Li\n0.267832 0.553622 0.125021 Li\n0.302757 0.875242 0.017698 Li\n0.732830 0.732830 0.732830 Li\n0.160514 0.589284 0.446326 Li\n0.410740 0.839414 0.696526 Li\n0.929550 0.999570 0.644945 Ti\n0.643167 0.929263 0.499916 Ti\n0.071563 0.283682 0.213033 Ti\n0.786431 0.212291 0.070417 Ti\n0.785385 0.213731 0.571186 Ti\n0.715674 0.070855 0.787449 Ti\n0.644945 0.929550 0.999570 Ti\n0.213033 0.071563 0.283682 Ti\n0.283682 0.213033 0.071563 Ti\n0.857319 0.357525 0.356812 Ti\n0.143307 0.928413 0.500017 Ti\n0.928413 0.500017 0.143307 Ti\n0.212291 0.070417 0.786431 Ti\n0.500017 0.143307 0.928413 Ti\n0.070417 0.786431 0.212291 Ti\n0.787449 0.715674 0.070855 Ti\n0.929263 0.499916 0.643167 Ti\n0.356880 0.356880 0.356880 Ti\n0.643022 0.428584 0.500096 Ti\n0.357525 0.356812 0.857319 Ti\n0.428584 0.500096 0.643022 Ti\n0.500096 0.643022 0.428584 Ti\n0.571186 0.785385 0.213731 Ti\n0.999570 0.644945 0.929550 Ti\n0.070855 0.787449 0.715674 Ti\n0.499916 0.643167 0.929263 Ti\n0.356812 0.857319 0.357525 Ti\n0.213731 0.571186 0.785385 Ti\n0.051885 0.958618 0.323409 O\n0.123086 0.123086 0.123086 O\n0.105576 0.091291 0.612210 O\n0.533921 0.948153 0.326944 O\n0.042775 0.962209 0.801074 O\n0.612210 0.105576 0.091291 O\n0.815723 0.037450 0.480273 O\n0.894356 0.194838 0.244702 O\n0.958618 0.323409 0.051885 O\n0.766217 0.387431 0.180415 O\n0.880253 0.166158 0.737282 O\n0.451835 0.308888 0.022987 O\n0.623275 0.101669 0.608704 O\n0.022987 0.451835 0.308888 O\n0.308888 0.022987 0.451835 O\n0.691074 0.262526 0.405346 O\n0.547690 0.976662 0.833681 O\n0.091291 0.612210 0.105576 O\n0.948153 0.326944 0.533921 O\n0.801074 0.042775 0.962209 O\n0.377401 0.184223 0.248722 O\n0.755529 0.391162 0.662459 O\n0.962209 0.801074 0.042775 O\n0.248722 0.377401 0.184223 O\n0.819719 0.519665 0.469911 O\n0.898220 0.676621 0.234388 O\n0.184223 0.248722 0.377401 O\n0.676621 0.234388 0.898220 O\n0.608704 0.623275 0.101669 O\n0.037450 0.480273 0.815723 O\n0.466081 0.337585 0.530237 O\n0.387431 0.180415 0.766217 O\n0.323409 0.051885 0.958618 O\n0.101669 0.608704 0.623275 O\n0.530237 0.466081 0.337585 O\n0.737282 0.880253 0.166158 O\n0.908843 0.672746 0.751480 O\n0.194838 0.244702 0.894356 O\n0.337585 0.530237 0.466081 O\n0.480273 0.815723 0.037450 O\n0.594695 0.594695 0.594695 O\n0.519665 0.469911 0.819719 O\n0.405346 0.691074 0.262526 O\n0.262526 0.405346 0.691074 O\n0.833681 0.547690 0.976662 O\n0.976662 0.833681 0.547690 O\n0.662459 0.755529 0.391162 O\n0.391162 0.662459 0.755529 O\n0.469911 0.819719 0.519665 O\n0.326944 0.533921 0.948153 O\n0.672746 0.751480 0.908843 O\n0.180415 0.766217 0.387431 O\n0.244702 0.894356 0.194838 O\n0.751480 0.908843 0.672746 O\n0.166158 0.737282 0.880253 O\n0.234388 0.898220 0.676621 O\n",
"nsites": 97,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.6398195327149634,
"density_atomic": 0.09139112499252902,
"volume": 1061.3722066330783,
"volume_molar": 6.589415285666189,
"formula_full": "Li13 Ti28 O56",
"formula_reduced": "Li13Ti28O56",
"formula_anonymous": "A13B28C56",
"energy": -839.3363818199999,
"energy_per_atom": -8.652952389896907,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -800.8643818200001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3096208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.999000Z",
"spacegroup": 146
},
{
"id": "mp-1643980",
"created_at": "2022-09-04T14:46:11.912261Z",
"structure_string": "Li14 Mn10 O24\n1.0\n2.839393 5.588678 1.533484\n-7.585813 5.352426 -0.007644\n-0.138166 0.072090 7.647263\nLi Mn O\n14 10 24\ndirect\n0.415557 0.419409 0.669178 Li\n0.916030 0.919035 0.668593 Li\n0.289500 0.796460 0.166960 Li\n0.789427 0.296708 0.167844 Li\n0.540074 0.050901 0.157121 Li\n0.040237 0.551702 0.157776 Li\n0.628860 0.129452 0.506605 Li\n0.128916 0.628962 0.506225 Li\n0.707437 0.191222 0.833778 Li\n0.208301 0.691301 0.833801 Li\n0.471131 0.959902 0.821841 Li\n0.971603 0.459983 0.822093 Li\n0.364153 0.872203 0.512279 Li\n0.864153 0.372968 0.512296 Li\n0.668958 0.666209 0.666071 Mn\n0.497716 0.502102 0.997675 Mn\n0.997593 0.002922 0.996553 Mn\n0.331855 0.330051 0.337505 Mn\n0.831792 0.830990 0.336503 Mn\n0.168334 0.166153 0.665540 Mn\n0.753638 0.755205 0.991926 Mn\n0.253416 0.255719 0.993004 Mn\n0.080451 0.076923 0.336092 Mn\n0.580891 0.577080 0.336809 Mn\n0.248744 0.019584 0.098532 O\n0.748944 0.519745 0.098903 O\n0.581464 0.784745 0.249617 O\n0.081113 0.284602 0.249851 O\n0.588626 0.374922 0.405763 O\n0.088660 0.875093 0.405132 O\n0.740256 0.982307 0.925936 O\n0.240426 0.482592 0.926750 O\n0.423118 0.187000 0.750653 O\n0.923741 0.686935 0.750193 O\n0.415873 0.646176 0.573504 O\n0.915985 0.146108 0.573106 O\n0.501074 0.270474 0.090275 O\n0.001244 0.770582 0.089334 O\n0.828096 0.065471 0.248816 O\n0.328217 0.565403 0.249890 O\n0.334623 0.096115 0.427524 O\n0.835108 0.596039 0.427519 O\n0.501185 0.735898 0.900419 O\n0.001492 0.235962 0.900606 O\n0.178390 0.967881 0.753327 O\n0.677860 0.468214 0.754759 O\n0.658469 0.867093 0.577240 O\n0.157265 0.367501 0.578283 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8827987009232006,
"density_atomic": 0.10891109915948355,
"volume": 440.72643073513916,
"volume_molar": 5.529409588623746,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.96722705,
"energy_per_atom": -7.082650563541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.79922705,
"band_gap": 0.8113000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0005593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.320000Z",
"spacegroup": 1
},
{
"id": "mp-1209654",
"created_at": "2022-09-04T14:46:11.915034Z",
"structure_string": "Rb8 Ce4 Br20\n1.0\n8.792796 0.000000 0.000000\n0.000000 9.473261 0.000000\n0.000000 0.000000 14.115786\nRb Ce Br\n8 4 20\ndirect\n0.947040 0.005044 0.828054 Rb\n0.052960 0.994956 0.171946 Rb\n0.447040 0.994956 0.671946 Rb\n0.052960 0.505044 0.171946 Rb\n0.552960 0.005044 0.328054 Rb\n0.947040 0.494956 0.828054 Rb\n0.552960 0.494956 0.328054 Rb\n0.447040 0.505044 0.671946 Rb\n0.926178 0.750000 0.504026 Ce\n0.073822 0.250000 0.495974 Ce\n0.426178 0.250000 0.995974 Ce\n0.573822 0.750000 0.004026 Ce\n0.120758 0.750000 0.675064 Br\n0.879242 0.250000 0.324936 Br\n0.620758 0.250000 0.824936 Br\n0.379242 0.750000 0.175064 Br\n0.838553 0.042619 0.574206 Br\n0.161447 0.957381 0.425794 Br\n0.338553 0.957381 0.925794 Br\n0.161447 0.542619 0.425794 Br\n0.661447 0.042619 0.074206 Br\n0.838553 0.457381 0.574206 Br\n0.661447 0.457381 0.074206 Br\n0.338553 0.542619 0.925794 Br\n0.585789 0.750000 0.509516 Br\n0.414211 0.250000 0.490484 Br\n0.085789 0.250000 0.990484 Br\n0.914211 0.750000 0.009516 Br\n0.659957 0.750000 0.801453 Br\n0.340043 0.250000 0.198547 Br\n0.159957 0.250000 0.698547 Br\n0.840043 0.750000 0.301453 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Rb",
"Ce",
"Br"
],
"chemical_system": "Br-Ce-Rb",
"density": 4.014073946274094,
"density_atomic": 0.027215631284858623,
"volume": 1175.794882913598,
"volume_molar": 22.127507155604395,
"formula_full": "Rb8 Ce4 Br20",
"formula_reduced": "Rb2CeBr5",
"formula_anonymous": "AB2C5",
"energy": -134.56696124,
"energy_per_atom": -4.20521753875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.88696124,
"band_gap": 0.3197999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.050000Z",
"spacegroup": 62
},
{
"id": "mp-1103561",
"created_at": "2022-09-04T14:46:11.926681Z",
"structure_string": "Er4 Mg2 Se8\n1.0\n0.000000 5.813576 5.813576\n5.813576 0.000000 5.813576\n5.813576 5.813576 0.000000\nEr Mg Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Er\n0.625000 0.125000 0.625000 Er\n0.625000 0.625000 0.125000 Er\n0.625000 0.625000 0.625000 Er\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.859521 0.380160 0.380160 Se\n0.380160 0.859521 0.380160 Se\n0.380160 0.380160 0.859521 Se\n0.380160 0.380160 0.380160 Se\n0.390479 0.869840 0.869840 Se\n0.869840 0.390479 0.869840 Se\n0.869840 0.869840 0.390479 Se\n0.869840 0.869840 0.869840 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Er",
"Mg",
"Se"
],
"chemical_system": "Er-Mg-Se",
"density": 5.701720545196397,
"density_atomic": 0.03562607493882996,
"volume": 392.97059875492954,
"volume_molar": 16.90374471602619,
"formula_full": "Er4 Mg2 Se8",
"formula_reduced": "Er2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -76.88801751999999,
"energy_per_atom": -5.4920012514285705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.11201752,
"band_gap": 1.385,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001204,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.370000Z",
"spacegroup": 227
},
{
"id": "mp-756434",
"created_at": "2022-09-04T14:46:11.937492Z",
"structure_string": "Li4 Fe2 Ni4 O12\n1.0\n2.554681 -4.205911 0.000000\n2.554681 4.205911 0.000000\n0.000000 0.000000 9.924065\nLi Fe Ni O\n4 2 4 12\ndirect\n0.632743 0.132743 0.750000 Li\n0.867257 0.367257 0.250000 Li\n0.132743 0.632743 0.750000 Li\n0.367257 0.867257 0.250000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.835137 0.164863 0.500000 Ni\n0.664863 0.335137 0.000000 Ni\n0.335137 0.664863 0.000000 Ni\n0.164863 0.835137 0.500000 Ni\n0.690516 0.032864 0.107595 O\n0.309484 0.967136 0.892405 O\n0.532864 0.190516 0.392405 O\n0.809484 0.467136 0.607595 O\n0.174479 0.174479 0.595580 O\n0.325521 0.325521 0.095580 O\n0.674479 0.674479 0.904420 O\n0.967136 0.309484 0.892405 O\n0.825521 0.825521 0.404420 O\n0.190516 0.532864 0.392405 O\n0.467136 0.809484 0.607595 O\n0.032864 0.690516 0.107595 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.408778269490924,
"density_atomic": 0.10315881116415673,
"volume": 213.2634115469921,
"volume_molar": 5.837737651335436,
"formula_full": "Li4 Fe2 Ni4 O12",
"formula_reduced": "Li2Fe(NiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -137.72587626,
"energy_per_atom": -6.260267102727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.80587626,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.771000Z",
"spacegroup": 64
},
{
"id": "mp-1096318",
"created_at": "2022-09-04T14:46:11.939259Z",
"structure_string": "Li1 Sc1 Zn2\n1.0\n-5.468998 5.654104 8.137668\n5.468998 -5.654104 8.137668\n5.468998 5.654104 -8.137668\nLi Sc Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Sc\n0.000000 0.242259 0.242259 Zn\n0.000000 0.757741 0.757741 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Sc",
"Zn"
],
"chemical_system": "Li-Sc-Zn",
"density": 0.3014335404898126,
"density_atomic": 0.003974005605502261,
"volume": 1006.54110665112,
"volume_molar": 151.53830562448042,
"formula_full": "Li1 Sc1 Zn2",
"formula_reduced": "LiScZn2",
"formula_anonymous": "ABC2",
"energy": -4.79371333,
"energy_per_atom": -1.1984283325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.79371333,
"band_gap": 0.1336999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.815000Z",
"spacegroup": 71
},
{
"id": "mp-1111369",
"created_at": "2022-09-04T14:46:11.942335Z",
"structure_string": "K2 Tl1 Pd1 F6\n1.0\n0.000000 4.560358 4.560358\n4.560358 0.000000 4.560358\n4.560358 4.560358 0.000000\nK Tl Pd F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Pd\n0.230449 0.230449 0.769551 F\n0.230449 0.769551 0.769551 F\n0.769551 0.769551 0.230449 F\n0.230449 0.769551 0.230449 F\n0.769551 0.230449 0.769551 F\n0.769551 0.230449 0.230449 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"Pd",
"F"
],
"chemical_system": "F-K-Pd-Tl",
"density": 4.403336918895718,
"density_atomic": 0.052719731844212005,
"volume": 189.6823001594588,
"volume_molar": 11.422935112408316,
"formula_full": "K2 Tl1 Pd1 F6",
"formula_reduced": "K2TlPdF6",
"formula_anonymous": "ABC2D6",
"energy": -43.92036286,
"energy_per_atom": -4.392036286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.14836286,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.678000Z",
"spacegroup": 225
},
{
"id": "mp-761656",
"created_at": "2022-09-04T14:46:11.922972Z",
"structure_string": "Li8 Co2 P4 O16\n1.0\n-1.219813 5.183655 0.129630\n-5.110647 -1.241759 6.235494\n4.535318 -0.585138 6.054959\nLi Co P O\n8 2 4 16\ndirect\n0.290319 0.176010 0.349384 Li\n0.290325 0.676003 0.849392 Li\n0.709682 0.823990 0.650617 Li\n0.709674 0.323998 0.150608 Li\n0.562255 0.962171 0.223635 Li\n0.562145 0.462221 0.723571 Li\n0.437742 0.037832 0.776361 Li\n0.437856 0.537780 0.276429 Li\n0.999999 0.499999 0.500000 Co\n0.999998 0.999999 0.999999 Co\n0.817568 0.186319 0.541323 P\n0.817514 0.686287 0.041317 P\n0.182433 0.813681 0.458675 P\n0.182484 0.313712 0.958681 P\n0.678240 0.354411 0.549897 O\n0.678201 0.854425 0.049908 O\n0.321755 0.645594 0.450104 O\n0.321797 0.145578 0.950095 O\n0.675281 0.128748 0.371487 O\n0.675228 0.628735 0.871456 O\n0.324717 0.871249 0.628508 O\n0.324769 0.371264 0.128543 O\n0.190110 0.957517 0.280912 O\n0.190070 0.457544 0.780913 O\n0.809891 0.042478 0.719094 O\n0.809930 0.542453 0.219092 O\n0.093639 0.235430 0.518875 O\n0.093635 0.735489 0.018842 O\n0.906370 0.764570 0.481125 O\n0.906370 0.264510 0.981159 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.936790789887268,
"density_atomic": 0.09589596246312809,
"volume": 312.83903127344877,
"volume_molar": 6.279868938502502,
"formula_full": "Li8 Co2 P4 O16",
"formula_reduced": "Li4Co(PO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -206.23897271,
"energy_per_atom": -6.874632423666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.97097271,
"band_gap": 2.8352,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.032000Z",
"spacegroup": 2
},
{
"id": "mp-1522426",
"created_at": "2022-09-04T14:46:11.942895Z",
"structure_string": "Ba8 La4 W4 O24\n1.0\n8.743618 -0.000000 0.000000\n-0.000000 8.743618 -0.000000\n0.000000 -0.000000 8.743618\nBa La W O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.750000 0.250000 La\n0.250000 0.250000 0.750000 La\n0.250000 0.250000 0.250000 W\n0.250000 0.750000 0.750000 W\n0.750000 0.250000 0.750000 W\n0.750000 0.750000 0.250000 W\n0.224539 0.273173 0.479305 O\n0.224539 0.726827 0.520695 O\n0.775461 0.273173 0.520695 O\n0.775461 0.726827 0.479305 O\n0.273173 0.479305 0.224539 O\n0.726827 0.520695 0.224539 O\n0.273173 0.520695 0.775461 O\n0.726827 0.479305 0.775461 O\n0.479305 0.224539 0.273173 O\n0.520695 0.224539 0.726827 O\n0.520695 0.775461 0.273173 O\n0.479305 0.775461 0.726827 O\n0.275461 0.226827 0.020695 O\n0.275461 0.773173 0.979305 O\n0.724539 0.226827 0.979305 O\n0.724539 0.773173 0.020695 O\n0.226827 0.020695 0.275461 O\n0.773173 0.979305 0.275461 O\n0.226827 0.979305 0.724539 O\n0.773173 0.020695 0.724539 O\n0.020695 0.275461 0.226827 O\n0.979305 0.275461 0.773173 O\n0.979305 0.724539 0.226827 O\n0.020695 0.724539 0.773173 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"La",
"W",
"O"
],
"chemical_system": "Ba-La-O-W",
"density": 6.889961783182339,
"density_atomic": 0.05983929454855782,
"volume": 668.4570782755666,
"volume_molar": 10.0638565434845,
"formula_full": "Ba8 La4 W4 O24",
"formula_reduced": "Ba2LaWO6",
"formula_anonymous": "ABC2D6",
"energy": -328.27473666000003,
"energy_per_atom": -8.2068684165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.03473666,
"band_gap": 1.9219,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.410000Z",
"spacegroup": 201
}
]
}