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=12116",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12114",
"results": [
{
"id": "mp-19878",
"created_at": "2022-09-04T14:42:17.076620Z",
"structure_string": "Yb4 Mn4 Ge4\n1.0\n4.236643 0.000000 0.000000\n0.000000 7.195436 0.000000\n0.000000 0.000000 7.618259\nYb Mn Ge\n4 4 4\ndirect\n0.750000 0.989621 0.683449 Yb\n0.250000 0.010379 0.316551 Yb\n0.250000 0.510379 0.183449 Yb\n0.750000 0.489621 0.816551 Yb\n0.750000 0.870448 0.057048 Mn\n0.250000 0.629552 0.557048 Mn\n0.750000 0.370448 0.442952 Mn\n0.250000 0.129552 0.942952 Mn\n0.750000 0.213234 0.111936 Ge\n0.250000 0.786766 0.888064 Ge\n0.250000 0.286766 0.611936 Ge\n0.750000 0.713234 0.388064 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Yb",
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Yb",
"density": 8.597841150511464,
"density_atomic": 0.05167095973070434,
"volume": 232.23876743418145,
"volume_molar": 11.654787895146207,
"formula_full": "Yb4 Mn4 Ge4",
"formula_reduced": "YbMnGe",
"formula_anonymous": "ABC",
"energy": -65.89607866,
"energy_per_atom": -5.491339888333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.89607866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.3563064,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.679000Z",
"spacegroup": 62
},
{
"id": "mp-22595",
"created_at": "2022-09-04T14:42:08.900696Z",
"structure_string": "U2 As2 Se2\n1.0\n3.976463 0.000000 0.000000\n0.000000 3.976463 0.000000\n0.000000 0.000000 8.407975\nU As Se\n2 2 2\ndirect\n0.000000 0.500000 0.727464 U\n0.500000 0.000000 0.272536 U\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.000000 As\n0.500000 0.000000 0.634637 Se\n0.000000 0.500000 0.365363 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"As",
"Se"
],
"chemical_system": "As-Se-U",
"density": 9.789955101909376,
"density_atomic": 0.04513006375727395,
"volume": 132.9490698765728,
"volume_molar": 13.343966878463288,
"formula_full": "U2 As2 Se2",
"formula_reduced": "UAsSe",
"formula_anonymous": "ABC",
"energy": -45.645493290000005,
"energy_per_atom": -7.607582215000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.70149329,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8918138,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.506000Z",
"spacegroup": 129
},
{
"id": "mp-27441",
"created_at": "2022-09-04T14:42:12.846579Z",
"structure_string": "Au4 Se8 O22\n1.0\n2.154809 10.417801 0.000000\n-2.154809 10.417801 0.000000\n0.000000 5.729604 12.610680\nAu Se O\n4 8 22\ndirect\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.316052 0.834816 0.255400 Se\n0.165184 0.683948 0.244600 Se\n0.683948 0.165184 0.744600 Se\n0.834816 0.316052 0.755400 Se\n0.928127 0.404353 0.415526 Se\n0.595647 0.071873 0.084474 Se\n0.071873 0.595647 0.584474 Se\n0.404353 0.928127 0.915526 Se\n0.017441 0.982559 0.250000 O\n0.982559 0.017441 0.750000 O\n0.070453 0.183465 0.250388 O\n0.816535 0.929547 0.249612 O\n0.929547 0.816535 0.749612 O\n0.183465 0.070453 0.750388 O\n0.383528 0.686900 0.391017 O\n0.313100 0.616472 0.108983 O\n0.616472 0.313100 0.608983 O\n0.686900 0.383528 0.891017 O\n0.277959 0.186045 0.379968 O\n0.813955 0.722041 0.120032 O\n0.113652 0.078175 0.003514 O\n0.921825 0.886348 0.496486 O\n0.886348 0.921825 0.996486 O\n0.078175 0.113652 0.503514 O\n0.595041 0.757147 0.022802 O\n0.242853 0.404959 0.477198 O\n0.404959 0.242853 0.977198 O\n0.757147 0.595041 0.522802 O\n0.186045 0.277959 0.879968 O\n0.722041 0.813955 0.620032 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Au",
"Se",
"O"
],
"chemical_system": "Au-O-Se",
"density": 5.1957114450956645,
"density_atomic": 0.0600517375364968,
"volume": 566.1784553583699,
"volume_molar": 10.02825398072788,
"formula_full": "Au4 Se8 O22",
"formula_reduced": "Au2Se4O11",
"formula_anonymous": "A2B4C11",
"energy": -183.52572213,
"energy_per_atom": -5.397815356764705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.41172213,
"band_gap": 1.4326,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003905,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.422000Z",
"spacegroup": 15
},
{
"id": "mp-1101970",
"created_at": "2022-09-04T14:42:04.894199Z",
"structure_string": "Tb4 Ru8\n1.0\n2.638458 -4.569944 0.000000\n2.638458 4.569944 0.000000\n0.000000 0.000000 9.002558\nTb Ru\n4 8\ndirect\n0.333333 0.666667 0.433744 Tb\n0.666667 0.333333 0.566256 Tb\n0.666667 0.333333 0.933744 Tb\n0.333333 0.666667 0.066256 Tb\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.828841 0.171159 0.250000 Ru\n0.828841 0.657682 0.250000 Ru\n0.342318 0.171159 0.250000 Ru\n0.171159 0.828841 0.750000 Ru\n0.171159 0.342318 0.750000 Ru\n0.657682 0.828841 0.750000 Ru\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Tb",
"Ru"
],
"chemical_system": "Ru-Tb",
"density": 11.046836200054244,
"density_atomic": 0.05527442822113504,
"volume": 217.09858222308327,
"volume_molar": 10.89498517453201,
"formula_full": "Tb4 Ru8",
"formula_reduced": "TbRu2",
"formula_anonymous": "AB2",
"energy": -96.41072051,
"energy_per_atom": -8.034226709166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.41072051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.457000Z",
"spacegroup": 194
},
{
"id": "mp-3123",
"created_at": "2022-09-04T14:42:05.043293Z",
"structure_string": "P8 Pd8 Se8\n1.0\n5.866509 0.000000 0.000000\n0.000000 5.916824 0.000000\n0.000000 0.000000 14.985614\nP Pd Se\n8 8 8\ndirect\n0.624150 0.285192 0.072753 P\n0.624150 0.214808 0.927247 P\n0.875850 0.785192 0.427247 P\n0.875850 0.714808 0.572753 P\n0.375850 0.714808 0.927247 P\n0.375850 0.785192 0.072753 P\n0.124150 0.214808 0.572753 P\n0.124150 0.285192 0.427247 P\n0.757904 0.153638 0.399405 Pd\n0.757904 0.346362 0.600595 Pd\n0.742096 0.653638 0.100595 Pd\n0.742096 0.846362 0.899405 Pd\n0.242096 0.846362 0.600595 Pd\n0.242096 0.653638 0.399405 Pd\n0.257904 0.346362 0.899405 Pd\n0.257904 0.153638 0.100595 Pd\n0.364183 0.039420 0.353405 Se\n0.364183 0.460580 0.646595 Se\n0.135817 0.539420 0.146595 Se\n0.135817 0.960580 0.853405 Se\n0.635817 0.960580 0.646595 Se\n0.635817 0.539420 0.353405 Se\n0.864183 0.460580 0.853405 Se\n0.864183 0.039420 0.146595 Se\n",
"nsites": 24,
"nelements": 3,
"elements": [
"P",
"Pd",
"Se"
],
"chemical_system": "P-Pd-Se",
"density": 5.525360281270464,
"density_atomic": 0.04613901380881403,
"volume": 520.1671648086946,
"volume_molar": 13.05216618836699,
"formula_full": "P8 Pd8 Se8",
"formula_reduced": "PPdSe",
"formula_anonymous": "ABC",
"energy": -125.69446441,
"energy_per_atom": -5.237269350416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.91846440999998,
"band_gap": 0.9677000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.856000Z",
"spacegroup": 60
},
{
"id": "mp-29907",
"created_at": "2022-09-04T14:42:12.929003Z",
"structure_string": "Te16 Pd36\n1.0\n14.188983 0.000000 0.000000\n0.000000 7.563216 0.000000\n0.000000 0.256732 9.034935\nTe Pd\n16 36\ndirect\n0.995961 0.246178 0.853026 Te\n0.495961 0.753822 0.646974 Te\n0.004039 0.753822 0.146974 Te\n0.504039 0.246178 0.353026 Te\n0.494978 0.296933 0.888337 Te\n0.994978 0.703067 0.611663 Te\n0.505022 0.703067 0.111663 Te\n0.005022 0.296933 0.388337 Te\n0.737395 0.047961 0.641800 Te\n0.237395 0.952039 0.858200 Te\n0.262605 0.952039 0.358200 Te\n0.762605 0.047961 0.141800 Te\n0.248237 0.461090 0.567774 Te\n0.748237 0.538910 0.932226 Te\n0.751763 0.538910 0.432226 Te\n0.251763 0.461090 0.067774 Te\n0.678185 0.206633 0.895057 Pd\n0.178185 0.793367 0.604943 Pd\n0.321815 0.793367 0.104943 Pd\n0.821815 0.206633 0.395057 Pd\n0.305935 0.276249 0.825656 Pd\n0.805935 0.723751 0.674344 Pd\n0.694065 0.723751 0.174344 Pd\n0.194065 0.276249 0.325656 Pd\n0.937542 0.039247 0.611795 Pd\n0.437542 0.960753 0.888205 Pd\n0.062458 0.960753 0.388205 Pd\n0.562458 0.039247 0.111795 Pd\n0.548025 0.110177 0.642965 Pd\n0.048025 0.889823 0.857035 Pd\n0.451975 0.889823 0.357035 Pd\n0.951975 0.110177 0.142965 Pd\n0.349479 0.016072 0.608215 Pd\n0.849479 0.983928 0.891785 Pd\n0.650521 0.983928 0.391785 Pd\n0.150521 0.016072 0.108215 Pd\n0.139873 0.169178 0.638818 Pd\n0.639873 0.830822 0.861182 Pd\n0.860127 0.830822 0.361182 Pd\n0.360127 0.169178 0.138818 Pd\n0.830118 0.344615 0.701660 Pd\n0.330118 0.655385 0.798340 Pd\n0.169882 0.655385 0.298340 Pd\n0.669882 0.344615 0.201660 Pd\n0.631917 0.499733 0.691885 Pd\n0.131917 0.500267 0.808115 Pd\n0.368083 0.500267 0.308115 Pd\n0.868083 0.499733 0.191885 Pd\n0.435357 0.414829 0.606300 Pd\n0.935357 0.585171 0.893700 Pd\n0.564643 0.585171 0.393700 Pd\n0.064643 0.414829 0.106300 Pd\n",
"nsites": 52,
"nelements": 2,
"elements": [
"Te",
"Pd"
],
"chemical_system": "Pd-Te",
"density": 10.057860040396767,
"density_atomic": 0.05363157351765747,
"volume": 969.5781158253674,
"volume_molar": 11.22872286791528,
"formula_full": "Te16 Pd36",
"formula_reduced": "Te4Pd9",
"formula_anonymous": "A4B9",
"energy": -253.62304137,
"energy_per_atom": -4.877366180192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.62304137,
"band_gap": 0.0044000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.899000Z",
"spacegroup": 14
},
{
"id": "mp-8566",
"created_at": "2022-09-04T14:42:04.924127Z",
"structure_string": "Ag4\n1.0\n1.475603 -2.555819 0.000000\n1.475603 2.555819 0.000000\n0.000000 0.000000 9.585754\nAg\n4\ndirect\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.750000 Ag\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Ag"
],
"chemical_system": "Ag",
"density": 9.90938316383208,
"density_atomic": 0.05532279233174705,
"volume": 72.30293033680795,
"volume_molar": 10.88546059621829,
"formula_full": "Ag4",
"formula_reduced": "Ag",
"formula_anonymous": "A",
"energy": -11.30131807,
"energy_per_atom": -2.8253295175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.30131807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.746000Z",
"spacegroup": 194
},
{
"id": "mp-559721",
"created_at": "2022-09-04T14:42:12.730355Z",
"structure_string": "K4 B4 C4 F24\n1.0\n16.589579 0.000000 0.000000\n0.000000 4.914129 0.000000\n0.000000 1.337186 6.297772\nK B C F\n4 4 4 24\ndirect\n0.655163 0.180500 0.279920 K\n0.155163 0.819500 0.220080 K\n0.344837 0.819500 0.720080 K\n0.844837 0.180500 0.779920 K\n0.338916 0.285631 0.152467 B\n0.661084 0.714369 0.847533 B\n0.161084 0.285631 0.652467 B\n0.838916 0.714369 0.347533 B\n0.582273 0.614068 0.726551 C\n0.417727 0.385932 0.273449 C\n0.917727 0.614068 0.226551 C\n0.082273 0.385932 0.773449 C\n0.400102 0.413791 0.480149 F\n0.599898 0.586209 0.519851 F\n0.281692 0.506047 0.109682 F\n0.099898 0.413791 0.980149 F\n0.481222 0.199031 0.296955 F\n0.551014 0.363241 0.826896 F\n0.948986 0.363241 0.326896 F\n0.718308 0.493953 0.890318 F\n0.196107 0.047753 0.785270 F\n0.363552 0.224229 0.956289 F\n0.863552 0.775771 0.543711 F\n0.448986 0.636759 0.173104 F\n0.803893 0.952247 0.214730 F\n0.018778 0.199031 0.796955 F\n0.636448 0.775771 0.043711 F\n0.900102 0.586209 0.019851 F\n0.136448 0.224229 0.456289 F\n0.781692 0.493953 0.390318 F\n0.696107 0.952247 0.714730 F\n0.303893 0.047753 0.285270 F\n0.518778 0.800969 0.703045 F\n0.051014 0.636759 0.673104 F\n0.218308 0.506047 0.609682 F\n0.981222 0.800969 0.203045 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"B",
"C",
"F"
],
"chemical_system": "B-C-F-K",
"density": 2.27578798815223,
"density_atomic": 0.07011866667404044,
"volume": 513.4153529666022,
"volume_molar": 8.588498677527673,
"formula_full": "K4 B4 C4 F24",
"formula_reduced": "KBCF6",
"formula_anonymous": "ABCD6",
"energy": -207.91577609,
"energy_per_atom": -5.7754382247222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.82777609,
"band_gap": 6.828900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.721000Z",
"spacegroup": 14
},
{
"id": "mp-20803",
"created_at": "2022-09-04T14:42:08.923921Z",
"structure_string": "U2 Sb2 As2\n1.0\n4.137589 0.000000 0.000000\n0.000000 4.137589 0.000000\n0.000000 0.000000 8.379037\nU Sb As\n2 2 2\ndirect\n0.000000 0.500000 0.697404 U\n0.500000 0.000000 0.302596 U\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.355560 As\n0.500000 0.000000 0.644440 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Sb",
"As"
],
"chemical_system": "As-Sb-U",
"density": 10.064458837794366,
"density_atomic": 0.041827551730025385,
"volume": 143.44611988592618,
"volume_molar": 14.39754542381471,
"formula_full": "U2 Sb2 As2",
"formula_reduced": "USbAs",
"formula_anonymous": "ABC",
"energy": -43.58090361,
"energy_per_atom": -7.263483935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.19690361,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6742013,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.816000Z",
"spacegroup": 129
},
{
"id": "mp-5444",
"created_at": "2022-09-04T14:42:04.973126Z",
"structure_string": "Y12 Ga20 O48\n1.0\n-6.215554 6.215554 6.215554\n6.215554 -6.215554 6.215554\n6.215554 6.215554 -6.215554\nY Ga O\n12 20 48\ndirect\n0.875000 0.750000 0.625000 Y\n0.875000 0.625000 0.250000 Y\n0.625000 0.875000 0.750000 Y\n0.250000 0.875000 0.625000 Y\n0.750000 0.625000 0.875000 Y\n0.625000 0.250000 0.875000 Y\n0.125000 0.250000 0.375000 Y\n0.125000 0.375000 0.750000 Y\n0.375000 0.125000 0.250000 Y\n0.750000 0.125000 0.375000 Y\n0.250000 0.375000 0.125000 Y\n0.375000 0.750000 0.125000 Y\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.750000 0.375000 0.625000 Ga\n0.125000 0.875000 0.250000 Ga\n0.250000 0.125000 0.875000 Ga\n0.375000 0.625000 0.750000 Ga\n0.375000 0.250000 0.625000 Ga\n0.875000 0.125000 0.750000 Ga\n0.625000 0.375000 0.250000 Ga\n0.750000 0.875000 0.125000 Ga\n0.250000 0.625000 0.375000 Ga\n0.625000 0.750000 0.375000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.528276 0.404963 0.822585 O\n0.822584 0.528276 0.404963 O\n0.794309 0.876688 0.971724 O\n0.417621 0.095037 0.623312 O\n0.876688 0.404963 0.082379 O\n0.677415 0.082379 0.705691 O\n0.822584 0.794309 0.417621 O\n0.404963 0.822584 0.528276 O\n0.623312 0.705691 0.528276 O\n0.417621 0.822584 0.794309 O\n0.404963 0.082379 0.876688 O\n0.095037 0.971724 0.677415 O\n0.971724 0.677415 0.095037 O\n0.794309 0.417621 0.822585 O\n0.528276 0.623312 0.705691 O\n0.705691 0.528276 0.623312 O\n0.082379 0.876688 0.404963 O\n0.971724 0.794309 0.876688 O\n0.082379 0.705691 0.677415 O\n0.376688 0.294309 0.471724 O\n0.623312 0.417621 0.095037 O\n0.095037 0.623312 0.417621 O\n0.705691 0.677415 0.082379 O\n0.677415 0.095037 0.971724 O\n0.471724 0.595037 0.177415 O\n0.177415 0.471724 0.595037 O\n0.205691 0.123312 0.028276 O\n0.582379 0.904963 0.376688 O\n0.123312 0.595037 0.917621 O\n0.322584 0.917621 0.294309 O\n0.177415 0.205691 0.582379 O\n0.595037 0.177415 0.471724 O\n0.322585 0.904963 0.028276 O\n0.294309 0.322584 0.917621 O\n0.904963 0.376688 0.582379 O\n0.123312 0.028276 0.205691 O\n0.376688 0.582379 0.904963 O\n0.917621 0.294309 0.322585 O\n0.028276 0.205691 0.123312 O\n0.917621 0.123312 0.595037 O\n0.294309 0.471724 0.376688 O\n0.471724 0.376688 0.294309 O\n0.205691 0.582379 0.177415 O\n0.028276 0.322584 0.904963 O\n0.904963 0.028276 0.322585 O\n0.595037 0.917621 0.123312 O\n0.582379 0.177415 0.205691 O\n0.876688 0.971724 0.794309 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Y",
"Ga",
"O"
],
"chemical_system": "Ga-O-Y",
"density": 5.582878228312625,
"density_atomic": 0.08328954008060493,
"volume": 960.5047635342755,
"volume_molar": 7.230368608317403,
"formula_full": "Y12 Ga20 O48",
"formula_reduced": "Y3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -612.37328554,
"energy_per_atom": -7.65466606925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.39728554,
"band_gap": 3.3529000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.479000Z",
"spacegroup": 230
},
{
"id": "mp-1194450",
"created_at": "2022-09-04T14:42:08.925694Z",
"structure_string": "Ti6 Al16 Rh7\n1.0\n0.000000 6.063568 6.063568\n6.063568 0.000000 6.063568\n6.063568 6.063568 0.000000\nTi Al Rh\n6 16 7\ndirect\n0.678001 0.678001 0.321999 Ti\n0.321999 0.678001 0.321999 Ti\n0.678001 0.321999 0.321999 Ti\n0.321999 0.321999 0.678001 Ti\n0.678001 0.321999 0.678001 Ti\n0.321999 0.678001 0.678001 Ti\n0.879786 0.879787 0.360641 Al\n0.879787 0.360641 0.879786 Al\n0.360640 0.879787 0.879786 Al\n0.879786 0.879786 0.879787 Al\n0.120213 0.120214 0.639359 Al\n0.120213 0.639359 0.120214 Al\n0.639359 0.120213 0.120214 Al\n0.120214 0.120214 0.120213 Al\n0.657663 0.657663 0.027010 Al\n0.657663 0.027010 0.657663 Al\n0.027010 0.657663 0.657663 Al\n0.657663 0.657663 0.657663 Al\n0.342337 0.342337 0.972990 Al\n0.342337 0.972990 0.342337 Al\n0.972990 0.342337 0.342337 Al\n0.342337 0.342337 0.342337 Al\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ti",
"Al",
"Rh"
],
"chemical_system": "Al-Rh-Ti",
"density": 5.360053316519987,
"density_atomic": 0.06504040624622166,
"volume": 445.8766738051344,
"volume_molar": 9.259076176741807,
"formula_full": "Ti6 Al16 Rh7",
"formula_reduced": "Ti6Al16Rh7",
"formula_anonymous": "A6B7C16",
"energy": -180.29149355,
"energy_per_atom": -6.216948053448276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.29149355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0493661,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.616000Z",
"spacegroup": 225
},
{
"id": "mp-1072399",
"created_at": "2022-09-04T14:42:12.740579Z",
"structure_string": "Be5 Pt1\n1.0\n0.000000 2.988622 2.988622\n2.988622 0.000000 2.988622\n2.988622 2.988622 0.000000\nBe Pt\n5 1\ndirect\n0.250000 0.250000 0.250000 Be\n0.624483 0.624483 0.126551 Be\n0.624483 0.126551 0.624483 Be\n0.126551 0.624483 0.624483 Be\n0.624483 0.624483 0.624483 Be\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Be",
"Pt"
],
"chemical_system": "Be-Pt",
"density": 7.4692934225880325,
"density_atomic": 0.11238498384357631,
"volume": 53.387915313945626,
"volume_molar": 5.358492348392336,
"formula_full": "Be5 Pt1",
"formula_reduced": "Be5Pt",
"formula_anonymous": "AB5",
"energy": -27.537752170000005,
"energy_per_atom": -4.589625361666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.537752170000005,
"band_gap": 0.0952999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.92e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.411000Z",
"spacegroup": 216
}
]
}