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=formation_energy_per_atom&page=10396",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10394",
"results": [
{
"id": "mp-694158",
"created_at": "2022-09-04T14:47:58.664727Z",
"structure_string": "Tl8 Sn10 S24\n1.0\n7.503992 0.000000 0.000000\n-3.687177 9.160628 0.000000\n-0.036952 -4.859672 16.674093\nTl Sn S\n8 10 24\ndirect\n0.312608 0.357662 0.701983 Tl\n0.687392 0.642338 0.298017 Tl\n0.101407 0.753216 0.854664 Tl\n0.898593 0.246784 0.145336 Tl\n0.417406 0.927568 0.612654 Tl\n0.582594 0.072432 0.387346 Tl\n0.624624 0.803747 0.856832 Tl\n0.375376 0.196253 0.143168 Tl\n0.683147 0.409375 0.582497 Sn\n0.316853 0.590625 0.417503 Sn\n0.017771 0.129102 0.597244 Sn\n0.982229 0.870898 0.402756 Sn\n0.884462 0.571826 0.729986 Sn\n0.115538 0.428174 0.270014 Sn\n0.687589 0.232337 0.947510 Sn\n0.312411 0.767663 0.052490 Sn\n0.184713 0.235074 0.942123 Sn\n0.815287 0.764926 0.057877 Sn\n0.471583 0.632273 0.521906 S\n0.528417 0.367727 0.478094 S\n0.012132 0.616449 0.545553 S\n0.987868 0.383551 0.454447 S\n0.730512 0.319639 0.721501 S\n0.269488 0.680361 0.278499 S\n0.330362 0.097648 0.672821 S\n0.669638 0.902352 0.327179 S\n0.881979 0.866089 0.592704 S\n0.118021 0.133911 0.407296 S\n0.810437 0.098161 0.670682 S\n0.189563 0.901839 0.329318 S\n0.210461 0.556031 0.798137 S\n0.789539 0.443969 0.201863 S\n0.337429 0.098231 0.908014 S\n0.662571 0.901769 0.091986 S\n0.693425 0.557296 0.803253 S\n0.306575 0.442704 0.196747 S\n0.961895 0.663640 0.007984 S\n0.038105 0.336360 0.992016 S\n0.469958 0.645067 0.016852 S\n0.530042 0.354933 0.983148 S\n0.170354 0.906838 0.087592 S\n0.829646 0.093162 0.912408 S\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Tl",
"Sn",
"S"
],
"chemical_system": "S-Sn-Tl",
"density": 5.203463530441292,
"density_atomic": 0.03664286825656509,
"volume": 1146.198482769566,
"volume_molar": 16.434687147944672,
"formula_full": "Tl8 Sn10 S24",
"formula_reduced": "Tl4Sn5S12",
"formula_anonymous": "A4B5C12",
"energy": -112.39549177,
"energy_per_atom": -2.6760831373809526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.32349177000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.909000Z",
"spacegroup": 2
},
{
"id": "mp-763436",
"created_at": "2022-09-04T14:47:58.668083Z",
"structure_string": "Fe6 O6 F6\n1.0\n3.064224 0.000000 0.000000\n0.000000 4.803105 0.000000\n0.000000 0.673876 14.313434\nFe O F\n6 6 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.961738 0.333643 Fe\n0.000000 0.038262 0.666357 Fe\n0.500000 0.407333 0.166217 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.592667 0.833783 Fe\n0.500000 0.824656 0.936513 O\n0.000000 0.747455 0.763792 O\n0.000000 0.683315 0.432659 O\n0.000000 0.316685 0.567341 O\n0.000000 0.252545 0.236208 O\n0.500000 0.175344 0.063487 O\n0.500000 0.762194 0.268731 F\n0.500000 0.834242 0.600310 F\n0.000000 0.660808 0.107276 F\n0.000000 0.339192 0.892724 F\n0.500000 0.165758 0.399690 F\n0.500000 0.237806 0.731269 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.296397394683629,
"density_atomic": 0.08544488600927527,
"volume": 210.66211028763092,
"volume_molar": 7.0479826719486525,
"formula_full": "Fe6 O6 F6",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -128.51729289,
"energy_per_atom": -7.139849604999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.08729289,
"band_gap": 1.1955,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.914000Z",
"spacegroup": 10
},
{
"id": "mp-1235073",
"created_at": "2022-09-04T14:47:58.672348Z",
"structure_string": "Li1 Lu2 W2 Cl2 O8\n1.0\n-5.912573 -0.055686 1.036396\n-1.771878 -6.134395 1.830121\n0.383628 -0.117836 7.003159\nLi Lu W Cl O\n1 2 2 2 8\ndirect\n0.112024 0.645077 0.861032 Li\n0.255096 0.180661 0.853050 Lu\n0.726290 0.795927 0.172736 Lu\n0.369651 0.359976 0.261908 W\n0.629128 0.627753 0.746792 W\n0.014080 0.020898 0.198387 Cl\n0.972377 0.003885 0.734499 Cl\n0.337761 0.262373 0.526325 O\n0.658176 0.748210 0.477884 O\n0.416379 0.462226 0.830402 O\n0.583432 0.507689 0.217623 O\n0.943943 0.467544 0.814028 O\n0.086543 0.548578 0.165802 O\n0.460631 0.124620 0.146375 O\n0.528240 0.854583 0.891306 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Li",
"Lu",
"W",
"Cl",
"O"
],
"chemical_system": "Cl-Li-Lu-O-W",
"density": 6.02161332346223,
"density_atomic": 0.058903177620193585,
"volume": 254.65519189337587,
"volume_molar": 10.223796072311469,
"formula_full": "Li1 Lu2 W2 Cl2 O8",
"formula_reduced": "LiLu2W2(ClO4)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -119.97418312,
"energy_per_atom": -7.998278874666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.37418312,
"band_gap": 2.2551,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.806000Z",
"spacegroup": 1
},
{
"id": "mp-2163",
"created_at": "2022-09-04T14:47:58.678529Z",
"structure_string": "Ho1 Rh1\n1.0\n3.415678 0.000000 0.000000\n0.000000 3.415678 0.000000\n0.000000 0.000000 3.415678\nHo Rh\n1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ho",
"Rh"
],
"chemical_system": "Ho-Rh",
"density": 11.160585746822436,
"density_atomic": 0.05018792359785259,
"volume": 39.85022405042425,
"volume_molar": 11.999182927459609,
"formula_full": "Ho1 Rh1",
"formula_reduced": "HoRh",
"formula_anonymous": "AB",
"energy": -13.77694076,
"energy_per_atom": -6.88847038,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.77694076,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003319,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.702000Z",
"spacegroup": 221
},
{
"id": "mp-764171",
"created_at": "2022-09-04T14:47:58.682687Z",
"structure_string": "Na4 V8 P12 O48\n1.0\n8.860156 0.000000 0.000000\n0.000000 8.516471 0.000000\n0.000000 8.111957 11.956594\nNa V P O\n4 8 12 48\ndirect\n0.805827 0.977179 0.345344 Na\n0.305827 0.022821 0.154656 Na\n0.694173 0.977179 0.845344 Na\n0.194173 0.022821 0.654656 Na\n0.534135 0.365991 0.886216 V\n0.967307 0.145065 0.109111 V\n0.034135 0.634009 0.613784 V\n0.467307 0.854935 0.390889 V\n0.532693 0.145065 0.609111 V\n0.965865 0.365991 0.386216 V\n0.032693 0.854935 0.890889 V\n0.465865 0.634009 0.113784 V\n0.250501 0.470359 0.000749 P\n0.386794 0.739475 0.651031 P\n0.121521 0.039278 0.354530 P\n0.621521 0.960722 0.145470 P\n0.886794 0.260525 0.848969 P\n0.750501 0.529641 0.499251 P\n0.249499 0.470359 0.500749 P\n0.113206 0.739475 0.151031 P\n0.378479 0.039278 0.854530 P\n0.878479 0.960722 0.645470 P\n0.613206 0.260525 0.348969 P\n0.749499 0.529641 0.999251 P\n0.856773 0.365481 0.074499 O\n0.893934 0.805228 0.621530 O\n0.577310 0.094793 0.338623 O\n0.678839 0.509820 0.906902 O\n0.375448 0.468117 0.927927 O\n0.213590 0.714631 0.663371 O\n0.432260 0.807492 0.528875 O\n0.017401 0.097864 0.252625 O\n0.166081 0.279667 0.059417 O\n0.283330 0.020494 0.324009 O\n0.058146 0.849239 0.453164 O\n0.480767 0.561807 0.729704 O\n0.980767 0.438193 0.770296 O\n0.558146 0.150761 0.046836 O\n0.783330 0.979506 0.175991 O\n0.666081 0.720333 0.440583 O\n0.932260 0.192508 0.971125 O\n0.517401 0.902136 0.247375 O\n0.713590 0.285369 0.836629 O\n0.875448 0.531883 0.572073 O\n0.178839 0.490180 0.593098 O\n0.393934 0.194772 0.878470 O\n0.077310 0.905207 0.161377 O\n0.356773 0.634519 0.425501 O\n0.643227 0.365481 0.574499 O\n0.922690 0.094793 0.838623 O\n0.606066 0.805228 0.121530 O\n0.821161 0.509820 0.406902 O\n0.124552 0.468117 0.427927 O\n0.286410 0.714631 0.163371 O\n0.482599 0.097864 0.752625 O\n0.067740 0.807492 0.028875 O\n0.333919 0.279667 0.559417 O\n0.216670 0.020494 0.824009 O\n0.441854 0.849239 0.953164 O\n0.019233 0.561807 0.229704 O\n0.519233 0.438193 0.270296 O\n0.941854 0.150761 0.546836 O\n0.716670 0.979506 0.675991 O\n0.833919 0.720333 0.940583 O\n0.982599 0.902136 0.747375 O\n0.567740 0.192508 0.471125 O\n0.786410 0.285369 0.336629 O\n0.624552 0.531883 0.072073 O\n0.321161 0.490180 0.093098 O\n0.422690 0.905207 0.661377 O\n0.106066 0.194772 0.378470 O\n0.143227 0.634519 0.925501 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Na",
"V",
"P",
"O"
],
"chemical_system": "Na-O-P-V",
"density": 3.0168838437014776,
"density_atomic": 0.07980387385283132,
"volume": 902.211841655423,
"volume_molar": 7.546175980260818,
"formula_full": "Na4 V8 P12 O48",
"formula_reduced": "NaV2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -568.43770408,
"energy_per_atom": -7.894968112222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.86170408,
"band_gap": 1.3079,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.583000Z",
"spacegroup": 14
},
{
"id": "mp-1181164",
"created_at": "2022-09-04T14:47:58.684476Z",
"structure_string": "Mo6 S8\n1.0\n-2.943422 2.154709 1.244981\n-5.819630 -12.530048 4.359213\n9.696607 6.958890 2.644435\nMo S\n6 8\ndirect\n0.940159 0.802826 0.117522 Mo\n0.394428 0.375821 0.407551 Mo\n0.562145 0.881180 0.309941 Mo\n0.059841 0.197174 0.882478 Mo\n0.605572 0.624179 0.592449 Mo\n0.437855 0.118820 0.690059 Mo\n0.200565 0.265468 0.131937 S\n0.907228 0.320910 0.452111 S\n0.196840 0.320461 0.840082 S\n0.799435 0.734532 0.868063 S\n0.092772 0.679090 0.547889 S\n0.803160 0.679539 0.159918 S\n0.793145 0.942365 0.574559 S\n0.206855 0.057635 0.425441 S\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mo",
"S"
],
"chemical_system": "Mo-S",
"density": 3.354758079597623,
"density_atomic": 0.03398860258759394,
"volume": 411.90278311442233,
"volume_molar": 17.71811813822002,
"formula_full": "Mo6 S8",
"formula_reduced": "Mo3S4",
"formula_anonymous": "A3B4",
"energy": -102.889935,
"energy_per_atom": -7.349281071428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.865935,
"band_gap": 0.0959000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.157000Z",
"spacegroup": 2
},
{
"id": "mp-195",
"created_at": "2022-09-04T14:48:08.957737Z",
"structure_string": "Ho1 Pt3\n1.0\n4.112237 0.000000 0.000000\n0.000000 4.112237 0.000000\n0.000000 0.000000 4.112237\nHo Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ho",
"Pt"
],
"chemical_system": "Ho-Pt",
"density": 17.91354392969564,
"density_atomic": 0.057520888038177696,
"volume": 69.53995559569812,
"volume_molar": 10.469485026036093,
"formula_full": "Ho1 Pt3",
"formula_reduced": "HoPt3",
"formula_anonymous": "AB3",
"energy": -26.89504102,
"energy_per_atom": -6.723760255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.89504102,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0100069,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.622000Z",
"spacegroup": 221
},
{
"id": "mp-1192965",
"created_at": "2022-09-04T14:47:58.701252Z",
"structure_string": "Yb8 Pb4 S16\n1.0\n4.034504 0.000000 0.000000\n0.000000 12.625576 0.000000\n0.000000 0.000000 14.032924\nYb Pb S\n8 4 16\ndirect\n0.250000 0.545806 0.884992 Yb\n0.250000 0.045806 0.615008 Yb\n0.750000 0.454194 0.115008 Yb\n0.750000 0.954194 0.384992 Yb\n0.250000 0.661793 0.385133 Yb\n0.250000 0.161793 0.114867 Yb\n0.750000 0.338207 0.614867 Yb\n0.750000 0.838207 0.885133 Yb\n0.250000 0.720498 0.144429 Pb\n0.250000 0.220498 0.355571 Pb\n0.750000 0.279502 0.855571 Pb\n0.750000 0.779502 0.644429 Pb\n0.250000 0.851336 0.502746 S\n0.250000 0.351336 0.997254 S\n0.750000 0.148664 0.497254 S\n0.750000 0.648664 0.002746 S\n0.250000 0.734850 0.790720 S\n0.250000 0.234850 0.709280 S\n0.750000 0.265150 0.209280 S\n0.750000 0.765150 0.290720 S\n0.250000 0.513285 0.536383 S\n0.250000 0.013285 0.963617 S\n0.750000 0.486715 0.463617 S\n0.750000 0.986715 0.036383 S\n0.250000 0.532269 0.224909 S\n0.250000 0.032269 0.275091 S\n0.750000 0.467731 0.775091 S\n0.750000 0.967731 0.724909 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Yb",
"Pb",
"S"
],
"chemical_system": "Pb-S-Yb",
"density": 6.333020804181984,
"density_atomic": 0.039171347114447384,
"volume": 714.8081968739056,
"volume_molar": 15.373841349915896,
"formula_full": "Yb8 Pb4 S16",
"formula_reduced": "Yb2PbS4",
"formula_anonymous": "AB2C4",
"energy": -135.80227366,
"energy_per_atom": -4.850081202142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.75427365999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0772599,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.712000Z",
"spacegroup": 62
},
{
"id": "mp-1189929",
"created_at": "2022-09-04T14:47:58.703620Z",
"structure_string": "Li4 Pt2 F12\n1.0\n4.749309 0.000000 0.000000\n0.000000 4.733844 0.000000\n0.000000 4.722194 9.335708\nLi Pt F\n4 2 12\ndirect\n0.482369 0.665292 0.836835 Li\n0.982369 0.334708 0.663165 Li\n0.517631 0.334708 0.163165 Li\n0.017631 0.665292 0.336835 Li\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.794621 0.297104 0.498043 F\n0.294621 0.702896 0.001957 F\n0.205379 0.702896 0.501957 F\n0.705379 0.297104 0.998043 F\n0.687745 0.644166 0.661387 F\n0.187745 0.355834 0.838613 F\n0.312255 0.355834 0.338613 F\n0.812255 0.644166 0.161387 F\n0.305316 0.033252 0.659801 F\n0.805316 0.966748 0.840199 F\n0.694684 0.966748 0.340199 F\n0.194684 0.033252 0.159801 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Pt",
"F"
],
"chemical_system": "F-Li-Pt",
"density": 5.110123382508605,
"density_atomic": 0.08575923078900065,
"volume": 209.88994227672868,
"volume_molar": 7.022148758326306,
"formula_full": "Li4 Pt2 F12",
"formula_reduced": "Li2PtF6",
"formula_anonymous": "AB2C6",
"energy": -86.24541771999999,
"energy_per_atom": -4.791412095555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.70141772,
"band_gap": 2.4532,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016076,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.702000Z",
"spacegroup": 14
},
{
"id": "mp-698440",
"created_at": "2022-09-04T14:47:58.708007Z",
"structure_string": "Si4 B4 H4 C12 N4 Cl8\n1.0\n10.236609 0.000000 0.000000\n0.000000 8.459422 0.000000\n0.000000 1.191877 8.848156\nSi B H C N Cl\n4 4 4 12 4 8\ndirect\n0.947217 0.347863 0.754340 Si\n0.447217 0.152137 0.245660 Si\n0.052783 0.652137 0.245660 Si\n0.552783 0.847863 0.754340 Si\n0.929656 0.414092 0.057464 B\n0.429656 0.085908 0.942536 B\n0.070344 0.585908 0.942536 B\n0.570344 0.914092 0.057464 B\n0.105714 0.328032 0.950085 H\n0.605714 0.171968 0.049915 H\n0.894286 0.671968 0.049915 H\n0.394286 0.828032 0.950085 H\n0.002712 0.441182 0.557438 C\n0.502712 0.058818 0.442562 C\n0.997288 0.558818 0.442562 C\n0.497288 0.941182 0.557438 C\n0.053931 0.284295 0.589245 C\n0.553931 0.215705 0.410755 C\n0.946069 0.715705 0.410755 C\n0.446069 0.784295 0.589245 C\n0.036438 0.167869 0.696342 C\n0.536438 0.332131 0.303658 C\n0.963562 0.832131 0.303658 C\n0.463562 0.667869 0.696342 C\n0.031033 0.407920 0.920600 N\n0.531033 0.092080 0.079400 N\n0.968967 0.592080 0.079400 N\n0.468967 0.907920 0.920600 N\n0.954587 0.262121 0.215270 Cl\n0.454587 0.237879 0.784730 Cl\n0.045413 0.737879 0.784730 Cl\n0.545413 0.762121 0.215270 Cl\n0.760552 0.414518 0.975752 Cl\n0.260552 0.085482 0.024248 Cl\n0.239448 0.585482 0.024248 Cl\n0.739448 0.914518 0.975752 Cl\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Si",
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N-Si",
"density": 1.3943715898295794,
"density_atomic": 0.046984317673745384,
"volume": 766.2131064663015,
"volume_molar": 12.817342164713706,
"formula_full": "Si4 B4 H4 C12 N4 Cl8",
"formula_reduced": "SiBHC3NCl2",
"formula_anonymous": "ABCDE2F3",
"energy": -219.34939916,
"energy_per_atom": -6.093038865555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.99339916,
"band_gap": 0.7866,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0009592,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.938000Z",
"spacegroup": 14
},
{
"id": "mp-1245621",
"created_at": "2022-09-04T14:47:58.708288Z",
"structure_string": "Fe10 Ge4 N12\n1.0\n7.226768 1.780384 1.227454\n-2.472120 3.945807 0.000000\n-0.577717 -0.361950 9.900563\nFe Ge N\n10 4 12\ndirect\n0.212342 0.959895 0.969242 Fe\n0.787658 0.747554 0.530758 Fe\n0.787658 0.040105 0.030758 Fe\n0.212342 0.252446 0.469242 Fe\n0.099464 0.784033 0.638605 Fe\n0.900536 0.684569 0.861395 Fe\n0.900536 0.215967 0.361395 Fe\n0.099464 0.315431 0.138605 Fe\n0.000000 0.198566 0.750000 Fe\n0.000000 0.801434 0.250000 Fe\n0.566191 0.249358 0.593314 Ge\n0.433809 0.683168 0.906686 Ge\n0.433809 0.750642 0.406686 Ge\n0.566191 0.316832 0.093314 Ge\n0.854717 0.821203 0.697594 N\n0.145283 0.966486 0.802406 N\n0.145283 0.178797 0.302406 N\n0.854717 0.033514 0.197594 N\n0.127848 0.430615 0.606026 N\n0.872152 0.302768 0.893974 N\n0.872152 0.569385 0.393974 N\n0.127848 0.697232 0.106026 N\n0.324660 0.994356 0.537914 N\n0.675340 0.669697 0.962086 N\n0.675340 0.005644 0.462086 N\n0.324660 0.330303 0.037914 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Fe",
"Ge",
"N"
],
"chemical_system": "Fe-Ge-N",
"density": 5.1211814515435545,
"density_atomic": 0.07883786581833921,
"volume": 329.7907639954391,
"volume_molar": 7.638640008186439,
"formula_full": "Fe10 Ge4 N12",
"formula_reduced": "Fe5(GeN3)2",
"formula_anonymous": "A2B5C6",
"energy": -202.08226332,
"energy_per_atom": -7.772394743076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.75026332,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0406336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.754000Z",
"spacegroup": 15
},
{
"id": "mp-1112609",
"created_at": "2022-09-04T14:47:58.711417Z",
"structure_string": "Cs2 In1 Cu1 Cl6\n1.0\n0.000000 5.172829 5.172829\n5.172829 0.000000 5.172829\n5.172829 5.172829 0.000000\nCs In Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.748263 0.251737 0.251737 Cl\n0.251737 0.251737 0.748263 Cl\n0.251737 0.748263 0.748263 Cl\n0.251737 0.748263 0.251737 Cl\n0.748263 0.251737 0.748263 Cl\n0.748263 0.748263 0.251737 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"In",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cs-Cu-In",
"density": 3.9403001579398538,
"density_atomic": 0.036123151976062313,
"volume": 276.8307706544182,
"volume_molar": 16.671138675801835,
"formula_full": "Cs2 In1 Cu1 Cl6",
"formula_reduced": "Cs2InCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.67525352,
"energy_per_atom": -3.6675253519999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.99125352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0536358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.273000Z",
"spacegroup": 225
}
]
}