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=12149",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12147",
"results": [
{
"id": "mp-1078589",
"created_at": "2022-09-04T14:44:58.422909Z",
"structure_string": "Eu4 Au4\n1.0\n4.761823 0.000000 0.000000\n0.000000 6.043052 0.000000\n0.000000 0.000000 7.743091\nEu Au\n4 4\ndirect\n0.250000 0.357183 0.683973 Eu\n0.250000 0.142817 0.183973 Eu\n0.750000 0.642817 0.316027 Eu\n0.750000 0.857183 0.816027 Eu\n0.250000 0.852342 0.539931 Au\n0.250000 0.647658 0.039931 Au\n0.750000 0.147658 0.460069 Au\n0.750000 0.352342 0.960069 Au\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Eu",
"Au"
],
"chemical_system": "Au-Eu",
"density": 10.40169617981232,
"density_atomic": 0.03590426527475229,
"volume": 222.81475303229675,
"volume_molar": 16.7727725770641,
"formula_full": "Eu4 Au4",
"formula_reduced": "EuAu",
"formula_anonymous": "AB",
"energy": -60.69098048,
"energy_per_atom": -7.58637256,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.69098048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.6027662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.671000Z",
"spacegroup": 62
},
{
"id": "mp-1202433",
"created_at": "2022-09-04T14:44:56.422573Z",
"structure_string": "H20 C8 S8 N12\n1.0\n4.733656 0.000000 0.000000\n0.000000 10.498333 0.000000\n-1.222845 0.000000 13.238087\nH C S N\n20 8 8 12\ndirect\n0.834923 0.178942 0.109691 H\n0.165077 0.678942 0.890309 H\n0.786682 0.297409 0.018912 H\n0.213318 0.797409 0.981088 H\n0.402148 0.498108 0.178567 H\n0.597852 0.998108 0.821433 H\n0.556225 0.486159 0.059340 H\n0.443775 0.986159 0.940660 H\n0.572048 0.176883 0.239095 H\n0.427952 0.676883 0.760904 H\n0.040460 0.022552 0.449016 H\n0.959540 0.522552 0.550984 H\n0.867181 0.896819 0.503641 H\n0.132819 0.396819 0.496359 H\n0.836738 0.714864 0.273389 H\n0.163262 0.214865 0.726611 H\n0.731222 0.720543 0.400617 H\n0.268778 0.220543 0.599383 H\n0.184415 0.015735 0.302580 H\n0.815585 0.515735 0.697420 H\n0.596172 0.331651 0.150402 C\n0.403828 0.831651 0.849598 C\n0.412847 0.316100 0.323427 C\n0.587153 0.816100 0.676573 C\n0.957977 0.870649 0.356005 C\n0.042023 0.370649 0.643995 C\n0.107063 0.898371 0.179249 C\n0.892937 0.398371 0.820751 C\n0.376314 0.196803 0.409116 S\n0.623686 0.696803 0.590884 S\n0.312467 0.468163 0.336688 S\n0.687533 0.968163 0.663312 S\n0.253358 0.016484 0.112726 S\n0.746642 0.516484 0.887274 S\n0.995775 0.757272 0.130523 S\n0.004225 0.257272 0.869477 S\n0.739222 0.262925 0.087838 N\n0.260778 0.762925 0.912162 N\n0.543415 0.273594 0.239372 N\n0.456585 0.773594 0.760628 N\n0.504838 0.447950 0.126081 N\n0.495162 0.947950 0.873919 N\n0.969274 0.931136 0.444395 N\n0.030726 0.431136 0.555605 N\n0.087597 0.930491 0.280763 N\n0.912403 0.430491 0.719237 N\n0.828257 0.759296 0.342386 N\n0.171743 0.259296 0.657614 N\n",
"nsites": 48,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S",
"density": 1.3651472129720224,
"density_atomic": 0.07296237599382527,
"volume": 657.8733127339793,
"volume_molar": 8.253761857357341,
"formula_full": "H20 C8 S8 N12",
"formula_reduced": "H5C2S2N3",
"formula_anonymous": "A2B2C3D5",
"energy": -289.64364392,
"energy_per_atom": -6.034242581666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.28764392,
"band_gap": 2.2904000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.107266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.001000Z",
"spacegroup": 4
},
{
"id": "mp-1203595",
"created_at": "2022-09-04T14:44:56.438239Z",
"structure_string": "Zn2 H16 N4 O4 F8\n1.0\n-0.092981 0.000000 -5.746162\n0.000000 -5.998056 0.000000\n-8.388242 0.000000 0.546004\nZn H N O F\n2 16 4 4 8\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.464768 0.169996 0.740465 H\n0.035232 0.669996 0.259535 H\n0.535232 0.830004 0.259535 H\n0.964768 0.330004 0.740465 H\n0.442292 0.909274 0.826987 H\n0.057708 0.409274 0.173013 H\n0.557708 0.090726 0.173013 H\n0.942292 0.590726 0.826987 H\n0.634775 0.959961 0.680201 H\n0.865225 0.459961 0.319799 H\n0.365225 0.040039 0.319799 H\n0.134775 0.540039 0.680201 H\n0.152501 0.972443 0.653674 H\n0.347499 0.472443 0.346326 H\n0.847499 0.027557 0.346326 H\n0.652501 0.527557 0.653674 H\n0.473009 0.995995 0.721246 N\n0.026991 0.495995 0.278754 N\n0.526991 0.004005 0.278754 N\n0.973009 0.504005 0.721246 N\n0.303238 0.929148 0.602405 O\n0.196762 0.429148 0.397595 O\n0.696762 0.070852 0.397595 O\n0.803238 0.570852 0.602405 O\n0.217620 0.282214 0.032412 F\n0.282380 0.782214 0.967588 F\n0.782380 0.717786 0.967588 F\n0.717620 0.217786 0.032412 F\n0.965834 0.057196 0.759355 F\n0.534166 0.557196 0.240645 F\n0.034166 0.942804 0.240645 F\n0.465834 0.442804 0.759355 F\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Zn",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-Zn",
"density": 2.40381852878143,
"density_atomic": 0.11747958225870933,
"volume": 289.41199267398156,
"volume_molar": 5.126116933867077,
"formula_full": "Zn2 H16 N4 O4 F8",
"formula_reduced": "ZnH8N2(OF2)2",
"formula_anonymous": "AB2C2D4E8",
"energy": -168.65714956,
"energy_per_atom": -4.960504398823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.76914956,
"band_gap": 4.7084,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.249000Z",
"spacegroup": 14
},
{
"id": "mp-1103066",
"created_at": "2022-09-04T14:44:56.447607Z",
"structure_string": "Sm4 Si4 Pd4\n1.0\n4.326026 0.000000 0.000000\n0.000000 7.167704 0.000000\n0.000000 0.000000 7.673634\nSm Si Pd\n4 4 4\ndirect\n0.250000 0.002923 0.307054 Sm\n0.250000 0.502923 0.192946 Sm\n0.750000 0.997077 0.692946 Sm\n0.750000 0.497077 0.807054 Sm\n0.250000 0.295436 0.601386 Si\n0.250000 0.795436 0.898614 Si\n0.750000 0.704564 0.398614 Si\n0.750000 0.204564 0.101386 Si\n0.250000 0.166457 0.927563 Pd\n0.250000 0.666457 0.572437 Pd\n0.750000 0.833543 0.072437 Pd\n0.750000 0.333543 0.427563 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sm",
"Si",
"Pd"
],
"chemical_system": "Pd-Si-Sm",
"density": 7.952042180269676,
"density_atomic": 0.05043255573832964,
"volume": 237.94154042603452,
"volume_molar": 11.940978742473419,
"formula_full": "Sm4 Si4 Pd4",
"formula_reduced": "SmSiPd",
"formula_anonymous": "ABC",
"energy": -72.03627528999999,
"energy_per_atom": -6.003022940833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.32027529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.563000Z",
"spacegroup": 62
},
{
"id": "mp-1197419",
"created_at": "2022-09-04T14:44:56.648500Z",
"structure_string": "Rb12 Na2 U6 Si8 O40 F2\n1.0\n11.260216 0.000000 0.000000\n0.000000 13.842942 0.000000\n0.000000 0.000000 7.948510\nRb Na U Si O F\n12 2 6 8 40 2\ndirect\n0.814212 0.442892 0.746954 Rb\n0.185788 0.557108 0.746954 Rb\n0.314212 0.057108 0.753046 Rb\n0.685788 0.942892 0.753046 Rb\n0.185788 0.557108 0.253046 Rb\n0.814212 0.442892 0.253046 Rb\n0.685788 0.942892 0.246954 Rb\n0.314212 0.057108 0.246954 Rb\n0.070111 0.300235 0.000000 Rb\n0.929889 0.699765 0.000000 Rb\n0.570111 0.199765 0.500000 Rb\n0.429889 0.800235 0.500000 Rb\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.111628 0.272857 0.500000 U\n0.888372 0.727143 0.500000 U\n0.611628 0.227143 0.000000 U\n0.388372 0.772857 0.000000 U\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.858997 0.175195 0.696673 Si\n0.141003 0.824805 0.696673 Si\n0.358997 0.324805 0.803327 Si\n0.641003 0.675195 0.803327 Si\n0.141003 0.824805 0.303327 Si\n0.858997 0.175195 0.303327 Si\n0.641003 0.675195 0.196673 Si\n0.358997 0.324805 0.196673 Si\n0.823401 0.140485 0.500000 O\n0.176599 0.859515 0.500000 O\n0.323401 0.359515 0.000000 O\n0.676599 0.640485 0.000000 O\n0.739497 0.218982 0.785528 O\n0.260503 0.781018 0.785528 O\n0.239497 0.281018 0.714472 O\n0.760503 0.718982 0.714472 O\n0.260503 0.781018 0.214472 O\n0.739497 0.218982 0.214472 O\n0.760503 0.718982 0.285528 O\n0.239497 0.281018 0.285528 O\n0.960317 0.259997 0.684561 O\n0.039683 0.740003 0.684561 O\n0.460317 0.240003 0.815439 O\n0.539683 0.759997 0.815439 O\n0.039683 0.740003 0.315439 O\n0.960317 0.259997 0.315439 O\n0.539683 0.759997 0.184561 O\n0.460317 0.240003 0.184561 O\n0.903448 0.077219 0.792355 O\n0.096552 0.922781 0.792355 O\n0.403448 0.422781 0.707645 O\n0.596552 0.577219 0.707645 O\n0.096552 0.922781 0.207645 O\n0.903448 0.077219 0.207645 O\n0.596552 0.577219 0.292355 O\n0.403448 0.422781 0.292355 O\n0.130266 0.137315 0.500000 O\n0.869734 0.862685 0.500000 O\n0.630266 0.362685 0.000000 O\n0.369734 0.637315 0.000000 O\n0.095175 0.407289 0.500000 O\n0.904825 0.592711 0.500000 O\n0.595175 0.092711 0.000000 O\n0.404825 0.907289 0.000000 O\n0.879552 0.906846 0.000000 O\n0.120448 0.093154 0.000000 O\n0.379552 0.593154 0.500000 O\n0.620448 0.406846 0.500000 O\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.500000 F\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Rb",
"Na",
"U",
"Si",
"O",
"F"
],
"chemical_system": "F-Na-O-Rb-Si-U",
"density": 4.560123545145797,
"density_atomic": 0.056498535981502465,
"volume": 1238.970157083679,
"volume_molar": 10.658932404853179,
"formula_full": "Rb12 Na2 U6 Si8 O40 F2",
"formula_reduced": "Rb6NaU3Si4O20F",
"formula_anonymous": "ABC3D4E6F20",
"energy": -548.60339455,
"energy_per_atom": -7.837191350714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.19939455,
"band_gap": 2.1474,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.4608973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.232000Z",
"spacegroup": 58
},
{
"id": "mp-1103766",
"created_at": "2022-09-04T14:44:56.682165Z",
"structure_string": "Dy2 W2 Cl2 O8\n1.0\n4.955193 3.685271 -1.566537\n4.955193 -3.685271 -1.566537\n0.007572 0.000000 -6.982023\nDy W Cl O\n2 2 2 8\ndirect\n0.777451 0.777451 0.118707 Dy\n0.222549 0.222549 0.881293 Dy\n0.636749 0.636749 0.733992 W\n0.363251 0.363251 0.266008 W\n0.988484 0.988484 0.771525 Cl\n0.011516 0.011516 0.228475 Cl\n0.545595 0.545595 0.195013 O\n0.454405 0.454405 0.804987 O\n0.703608 0.703608 0.464932 O\n0.296392 0.296392 0.535068 O\n0.108544 0.492497 0.154229 O\n0.492497 0.108544 0.154229 O\n0.891456 0.507503 0.845771 O\n0.507503 0.891456 0.845771 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Dy",
"W",
"Cl",
"O"
],
"chemical_system": "Cl-Dy-O-W",
"density": 5.807880206957862,
"density_atomic": 0.05492065219617365,
"volume": 254.91321461356185,
"volume_molar": 10.965166142763987,
"formula_full": "Dy2 W2 Cl2 O8",
"formula_reduced": "DyWClO4",
"formula_anonymous": "ABCD4",
"energy": -116.99990599,
"energy_per_atom": -8.357136142142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.39990599,
"band_gap": 3.5836,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005577,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.523000Z",
"spacegroup": 12
},
{
"id": "mp-19739",
"created_at": "2022-09-04T14:44:56.480384Z",
"structure_string": "Sc1 Fe6 Ge6\n1.0\n2.533357 -4.387903 0.000000\n2.533357 4.387903 0.000000\n0.000000 0.000000 8.082608\nSc Fe Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.248936 Fe\n0.500000 0.500000 0.248936 Fe\n0.000000 0.500000 0.248936 Fe\n0.500000 0.000000 0.751064 Fe\n0.500000 0.500000 0.751064 Fe\n0.000000 0.500000 0.751064 Fe\n0.333333 0.666667 0.500000 Ge\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.000000 Ge\n0.000000 0.000000 0.658067 Ge\n0.000000 0.000000 0.341933 Ge\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Sc",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Sc",
"density": 7.539333599599958,
"density_atomic": 0.07234498436282545,
"volume": 179.69455815764977,
"volume_molar": 8.324199407933639,
"formula_full": "Sc1 Fe6 Ge6",
"formula_reduced": "Sc(FeGe)6",
"formula_anonymous": "AB6C6",
"energy": -88.51000908,
"energy_per_atom": -6.808462236923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.51000908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0167363,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.053000Z",
"spacegroup": 191
},
{
"id": "mp-568683",
"created_at": "2022-09-04T14:44:56.497855Z",
"structure_string": "La16 Al13\n1.0\n4.576468 -7.926674 0.000000\n4.576468 7.926674 0.000000\n0.000000 0.000000 11.231993\nLa Al\n16 13\ndirect\n0.000000 0.261219 0.000000 La\n0.613610 0.000000 0.163369 La\n0.261219 0.000000 0.000000 La\n0.000000 0.613610 0.836631 La\n0.333333 0.666667 0.662798 La\n0.333333 0.666667 0.337202 La\n0.666667 0.333333 0.662798 La\n0.000000 0.613610 0.163369 La\n0.386390 0.386390 0.163369 La\n0.770915 0.000000 0.500000 La\n0.666667 0.333333 0.337202 La\n0.738781 0.738781 0.000000 La\n0.229085 0.229085 0.500000 La\n0.000000 0.770915 0.500000 La\n0.613610 0.000000 0.836631 La\n0.386390 0.386390 0.836631 La\n0.000000 0.000000 0.763874 Al\n0.000000 0.286075 0.710443 Al\n0.420793 0.000000 0.500000 Al\n0.286075 0.000000 0.289557 Al\n0.000000 0.286075 0.289557 Al\n0.713925 0.713925 0.289557 Al\n0.579207 0.579207 0.500000 Al\n0.000000 0.420793 0.500000 Al\n0.000000 0.000000 0.236126 Al\n0.713925 0.713925 0.710443 Al\n0.666667 0.333333 0.000000 Al\n0.333333 0.666667 0.000000 Al\n0.286075 0.000000 0.710443 Al\n",
"nsites": 29,
"nelements": 2,
"elements": [
"La",
"Al"
],
"chemical_system": "Al-La",
"density": 5.243513778253294,
"density_atomic": 0.035586866634402824,
"volume": 814.9073729341736,
"volume_molar": 16.922368641970372,
"formula_full": "La16 Al13",
"formula_reduced": "La16Al13",
"formula_anonymous": "A13B16",
"energy": -138.20359762,
"energy_per_atom": -4.7656412972413795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.20359762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2069653,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.978000Z",
"spacegroup": 189
},
{
"id": "mp-29607",
"created_at": "2022-09-04T14:44:56.508852Z",
"structure_string": "Ag1 Te6 Mo6\n1.0\n2.307442 9.264261 0.000000\n-2.307442 9.264261 0.000000\n0.000000 5.052239 8.280108\nAg Te Mo\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Ag\n0.121776 0.121776 0.388523 Te\n0.544179 0.544179 0.162580 Te\n0.455821 0.455821 0.837420 Te\n0.822056 0.822056 0.247453 Te\n0.177944 0.177944 0.752547 Te\n0.878224 0.878224 0.611477 Te\n0.714194 0.714194 0.888014 Mo\n0.285806 0.285806 0.111986 Mo\n0.846014 0.846014 0.930240 Mo\n0.153986 0.153986 0.069760 Mo\n0.688992 0.688992 0.185072 Mo\n0.311008 0.311008 0.814928 Mo\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ag",
"Te",
"Mo"
],
"chemical_system": "Ag-Mo-Te",
"density": 6.797392360765508,
"density_atomic": 0.03672279937075247,
"volume": 354.00351342369964,
"volume_molar": 16.39891528747745,
"formula_full": "Ag1 Te6 Mo6",
"formula_reduced": "Ag(TeMo)6",
"formula_anonymous": "AB6C6",
"energy": -89.69968962,
"energy_per_atom": -6.899976124615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.69968962,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.998000Z",
"spacegroup": 12
},
{
"id": "mp-10530",
"created_at": "2022-09-04T14:44:56.517787Z",
"structure_string": "Tm2 Al1 Si2\n1.0\n-2.010960 2.892105 4.257313\n2.010960 -2.892105 4.257313\n2.010960 2.892105 -4.257313\nTm Al Si\n2 1 2\ndirect\n0.711175 0.211175 0.500000 Tm\n0.288825 0.788825 0.500000 Tm\n0.000000 0.000000 0.000000 Al\n0.289042 0.500000 0.789042 Si\n0.710958 0.500000 0.210958 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tm",
"Al",
"Si"
],
"chemical_system": "Al-Si-Tm",
"density": 7.058944259483033,
"density_atomic": 0.050484370307415996,
"volume": 99.04055392893582,
"volume_molar": 11.92872313416845,
"formula_full": "Tm2 Al1 Si2",
"formula_reduced": "Tm2AlSi2",
"formula_anonymous": "AB2C2",
"energy": -26.95454539,
"energy_per_atom": -5.390909078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.09654539,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.355000Z",
"spacegroup": 71
},
{
"id": "mp-9512",
"created_at": "2022-09-04T14:44:56.529112Z",
"structure_string": "Sr4 Al8 P8 O32 F8\n1.0\n4.728550 0.000000 0.000000\n0.000000 12.140897 0.000000\n0.000000 0.000000 12.343200\nSr Al P O F\n4 8 8 32 8\ndirect\n0.247866 0.994529 0.736094 Sr\n0.747866 0.505471 0.263906 Sr\n0.752134 0.494529 0.763906 Sr\n0.252134 0.005471 0.236094 Sr\n0.996745 0.356607 0.002714 Al\n0.252632 0.250627 0.393091 Al\n0.752632 0.249373 0.606909 Al\n0.747368 0.750627 0.106909 Al\n0.247368 0.749373 0.893091 Al\n0.496745 0.143393 0.997286 Al\n0.003255 0.856607 0.497285 Al\n0.503255 0.643393 0.502714 Al\n0.523201 0.034679 0.498735 P\n0.253600 0.258714 0.783355 P\n0.753600 0.241286 0.216645 P\n0.246400 0.741286 0.283355 P\n0.746400 0.758714 0.716645 P\n0.976799 0.965321 0.998735 P\n0.476799 0.534679 0.001265 P\n0.023201 0.465321 0.501265 P\n0.849729 0.339704 0.144775 O\n0.592498 0.605722 0.095859 O\n0.907502 0.394278 0.595859 O\n0.407502 0.105722 0.404141 O\n0.969316 0.705520 0.792560 O\n0.469316 0.794480 0.207440 O\n0.030684 0.205520 0.707440 O\n0.530684 0.294480 0.292560 O\n0.867842 0.856567 0.649442 O\n0.367842 0.643433 0.350558 O\n0.132158 0.356567 0.850558 O\n0.632158 0.143433 0.149442 O\n0.150271 0.839704 0.355225 O\n0.650271 0.660296 0.644775 O\n0.092498 0.894278 0.904141 O\n0.097125 0.395864 0.398420 O\n0.402875 0.604136 0.898420 O\n0.902875 0.895864 0.101580 O\n0.597125 0.104136 0.601580 O\n0.276785 0.528198 0.547233 O\n0.209162 0.045524 0.040386 O\n0.709162 0.454476 0.959614 O\n0.790838 0.545524 0.459614 O\n0.290838 0.954476 0.540386 O\n0.009658 0.195232 0.281577 O\n0.509658 0.304768 0.718423 O\n0.990342 0.695232 0.218423 O\n0.490342 0.804768 0.781577 O\n0.223215 0.471802 0.047233 O\n0.723215 0.028198 0.952767 O\n0.776785 0.971802 0.452767 O\n0.349729 0.160296 0.855225 O\n0.486909 0.292154 0.505398 F\n0.986909 0.207846 0.494602 F\n0.513091 0.792154 0.994602 F\n0.013091 0.707846 0.005398 F\n0.279235 0.260366 0.038827 F\n0.779235 0.239634 0.961173 F\n0.720765 0.760366 0.461173 F\n0.220765 0.739634 0.538827 F\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Sr",
"Al",
"P",
"O",
"F"
],
"chemical_system": "Al-F-O-P-Sr",
"density": 3.46372637278504,
"density_atomic": 0.08467295646829669,
"volume": 708.6087754886089,
"volume_molar": 7.112236316272734,
"formula_full": "Sr4 Al8 P8 O32 F8",
"formula_reduced": "SrAl2P2(O4F)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -453.7662331,
"energy_per_atom": -7.5627705516666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.0862331,
"band_gap": 5.4807,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003291,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.699000Z",
"spacegroup": 19
},
{
"id": "mp-24202",
"created_at": "2022-09-04T14:44:56.531070Z",
"structure_string": "Th8 H30\n1.0\n-4.562704 4.562704 4.562704\n4.562704 -4.562704 4.562704\n4.562704 4.562704 -4.562704\nTh H\n8 30\ndirect\n0.915836 0.915836 0.915836 Th\n0.500000 0.000000 0.084164 Th\n0.000000 0.084164 0.500000 Th\n0.084164 0.500000 0.000000 Th\n0.000000 0.584164 0.500000 Th\n0.584164 0.500000 0.000000 Th\n0.500000 0.000000 0.584164 Th\n0.415836 0.415836 0.415836 Th\n0.653037 0.969677 0.373641 H\n0.220604 0.316640 0.846963 H\n0.183360 0.403964 0.530323 H\n0.096036 0.279396 0.126359 H\n0.279396 0.126359 0.096036 H\n0.126359 0.096036 0.279396 H\n0.469677 0.153037 0.873641 H\n0.720604 0.346963 0.816640 H\n0.625000 0.375000 0.250000 H\n0.250000 0.625000 0.375000 H\n0.750000 0.875000 0.125000 H\n0.125000 0.750000 0.875000 H\n0.375000 0.250000 0.625000 H\n0.875000 0.125000 0.750000 H\n0.779396 0.596036 0.626359 H\n0.316640 0.846963 0.220604 H\n0.373641 0.653037 0.969677 H\n0.969677 0.373641 0.653037 H\n0.530323 0.183360 0.403964 H\n0.403964 0.530323 0.183360 H\n0.846963 0.220604 0.316640 H\n0.903964 0.683360 0.030323 H\n0.816640 0.720604 0.346963 H\n0.153037 0.873641 0.469677 H\n0.683360 0.030323 0.903964 H\n0.346963 0.816640 0.720604 H\n0.873641 0.469677 0.153037 H\n0.626359 0.779396 0.596036 H\n0.596036 0.626359 0.779396 H\n0.030323 0.903964 0.683360 H\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Th",
"H"
],
"chemical_system": "H-Th",
"density": 8.244965732021765,
"density_atomic": 0.1000130609415776,
"volume": 379.95037490351,
"volume_molar": 6.021354314430813,
"formula_full": "Th8 H30",
"formula_reduced": "Th4H15",
"formula_anonymous": "A4B15",
"energy": -184.00001013,
"energy_per_atom": -4.842105529736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.63001013,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0775896,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.098000Z",
"spacegroup": 220
}
]
}