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=60",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=58",
"results": [
{
"id": "mp-555474",
"created_at": "2022-09-04T14:40:23.338428Z",
"structure_string": "Sr2 Cl4 O8\n1.0\n3.028785 -6.650358 0.000000\n3.028785 6.650358 0.000000\n0.000000 0.000000 6.031479\nSr Cl O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.666724 0.333276 0.000000 Cl\n0.333276 0.666724 0.000000 Cl\n0.166724 0.833276 0.500000 Cl\n0.833276 0.166724 0.500000 Cl\n0.945550 0.745580 0.346824 O\n0.754420 0.554450 0.846824 O\n0.745580 0.945550 0.653176 O\n0.554450 0.754420 0.153176 O\n0.254420 0.054450 0.653176 O\n0.054450 0.254420 0.346824 O\n0.445550 0.245580 0.153176 O\n0.245580 0.445550 0.846824 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Cl",
"O"
],
"chemical_system": "Cl-O-Sr",
"density": 3.041500444304732,
"density_atomic": 0.05761834098708973,
"volume": 242.9781864621356,
"volume_molar": 10.451777432032193,
"formula_full": "Sr2 Cl4 O8",
"formula_reduced": "Sr(ClO2)2",
"formula_anonymous": "AB2C4",
"energy": -67.9009935,
"energy_per_atom": -4.850070964285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.4049935,
"band_gap": 2.4277,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.66e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.156000Z",
"spacegroup": 68
},
{
"id": "mp-1204531",
"created_at": "2022-09-04T14:40:24.349222Z",
"structure_string": "H46 Ru2 S4 N10 Cl2 O24\n1.0\n-0.017534 0.009084 6.470063\n-9.706790 -0.062827 1.570364\n-1.817065 -13.735860 2.581065\nH Ru S N Cl O\n46 2 4 10 2 24\ndirect\n0.845653 0.770593 0.217857 H\n0.154347 0.229407 0.782143 H\n0.672562 0.710833 0.310634 H\n0.327438 0.289167 0.689366 H\n0.628318 0.714812 0.197216 H\n0.371682 0.285188 0.802784 H\n0.064370 0.600826 0.368819 H\n0.935630 0.399174 0.631181 H\n0.239129 0.467021 0.331996 H\n0.760871 0.532979 0.668004 H\n0.224021 0.624032 0.261154 H\n0.775979 0.375968 0.738846 H\n0.861282 0.380725 0.425991 H\n0.138718 0.619275 0.574009 H\n0.682620 0.521353 0.411304 H\n0.317380 0.478647 0.588696 H\n0.641844 0.371216 0.381665 H\n0.358156 0.628784 0.618335 H\n0.201001 0.627198 0.105411 H\n0.798999 0.372802 0.894589 H\n0.174715 0.478539 0.067326 H\n0.825285 0.521461 0.932674 H\n0.989246 0.618455 0.055763 H\n0.010754 0.381545 0.944237 H\n0.981289 0.218590 0.265022 H\n0.018711 0.781410 0.734978 H\n0.199135 0.271056 0.287062 H\n0.800865 0.728944 0.712938 H\n0.168241 0.270805 0.171796 H\n0.831759 0.729195 0.828204 H\n0.628925 0.157757 0.581089 H\n0.371075 0.842243 0.418911 H\n0.792473 0.824921 0.966068 H\n0.207527 0.175079 0.033932 H\n0.684505 0.184503 0.132901 H\n0.315495 0.815497 0.867099 H\n0.748478 0.012556 0.557089 H\n0.251522 0.987444 0.442911 H\n0.792102 0.034430 0.352792 H\n0.207898 0.965570 0.647208 H\n0.724481 0.087805 0.049810 H\n0.275519 0.912195 0.950190 H\n0.625183 0.737933 0.029698 H\n0.374817 0.262067 0.970302 H\n0.615178 0.162985 0.347011 H\n0.384822 0.837015 0.652989 H\n0.912383 0.491912 0.237847 Ru\n0.087617 0.508088 0.762153 Ru\n0.729134 0.742239 0.503914 S\n0.270866 0.257761 0.496086 S\n0.736890 0.107266 0.845364 S\n0.263110 0.892734 0.154636 S\n0.745199 0.695380 0.240757 N\n0.254801 0.304620 0.759243 N\n0.137580 0.553672 0.307416 N\n0.862420 0.446328 0.692584 N\n0.756760 0.433691 0.380547 N\n0.243240 0.566309 0.619453 N\n0.093196 0.562031 0.100221 N\n0.906804 0.437969 0.899779 N\n0.090129 0.289776 0.239593 N\n0.909871 0.710224 0.760407 N\n0.665452 0.429112 0.165094 Cl\n0.334548 0.570888 0.834906 Cl\n0.584209 0.698386 0.445492 O\n0.415791 0.301614 0.554508 O\n0.637618 0.709024 0.611032 O\n0.362382 0.290976 0.388968 O\n0.940672 0.658060 0.485980 O\n0.059328 0.341940 0.514020 O\n0.737822 0.892094 0.479027 O\n0.262178 0.107906 0.520973 O\n0.613233 0.042016 0.788637 O\n0.386767 0.957984 0.211363 O\n0.616492 0.246174 0.870990 O\n0.383508 0.753826 0.129010 O\n0.761055 0.012757 0.936993 O\n0.238945 0.987243 0.063007 O\n0.940096 0.131896 0.784160 O\n0.059904 0.868104 0.215840 O\n0.763977 0.727206 0.986575 O\n0.236023 0.272794 0.013425 O\n0.752377 0.088737 0.595074 O\n0.247623 0.911263 0.404926 O\n0.766414 0.132723 0.326389 O\n0.233586 0.867277 0.673611 O\n0.751054 0.093965 0.115439 O\n0.248946 0.906035 0.884561 O\n",
"nsites": 88,
"nelements": 6,
"elements": [
"H",
"Ru",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-Ru-S",
"density": 1.8724554701905847,
"density_atomic": 0.1021179799679559,
"volume": 861.7483427268534,
"volume_molar": 5.897238431361175,
"formula_full": "H46 Ru2 S4 N10 Cl2 O24",
"formula_reduced": "H23RuS2N5ClO12",
"formula_anonymous": "ABC2D5E12F23",
"energy": -483.96852185,
"energy_per_atom": -5.49964229375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -462.64252185,
"band_gap": 0.0229,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9989562,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.430000Z",
"spacegroup": 2
},
{
"id": "mp-1198402",
"created_at": "2022-09-04T14:40:24.351226Z",
"structure_string": "Th8 Fe56 B4\n1.0\n8.762631 0.000000 0.000000\n0.000000 8.762631 0.000000\n0.000000 0.000000 12.061489\nTh Fe B\n8 56 4\ndirect\n0.228644 0.771356 0.500000 Th\n0.771356 0.228644 0.500000 Th\n0.271356 0.271356 0.000000 Th\n0.728644 0.728644 0.000000 Th\n0.646362 0.646362 0.500000 Th\n0.353638 0.353638 0.500000 Th\n0.853638 0.146362 0.000000 Th\n0.146362 0.853638 0.000000 Th\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.115772 Fe\n0.000000 0.000000 0.615772 Fe\n0.500000 0.500000 0.884228 Fe\n0.000000 0.000000 0.384228 Fe\n0.181960 0.818040 0.253665 Fe\n0.818040 0.181960 0.253665 Fe\n0.318040 0.318040 0.753665 Fe\n0.681960 0.681960 0.753665 Fe\n0.818040 0.181960 0.746335 Fe\n0.181960 0.818040 0.746335 Fe\n0.681960 0.681960 0.246335 Fe\n0.318040 0.318040 0.246335 Fe\n0.402595 0.597405 0.298119 Fe\n0.597405 0.402595 0.298119 Fe\n0.097405 0.097405 0.798119 Fe\n0.902595 0.902595 0.798119 Fe\n0.597405 0.402595 0.701881 Fe\n0.402595 0.597405 0.701881 Fe\n0.902595 0.902595 0.201881 Fe\n0.097405 0.097405 0.201881 Fe\n0.140250 0.537521 0.324785 Fe\n0.859750 0.462479 0.324785 Fe\n0.359750 0.037521 0.824785 Fe\n0.640250 0.962479 0.824785 Fe\n0.859750 0.462479 0.675215 Fe\n0.140250 0.537521 0.675215 Fe\n0.640250 0.962479 0.175215 Fe\n0.359750 0.037521 0.175215 Fe\n0.537521 0.140250 0.324785 Fe\n0.462479 0.859750 0.324785 Fe\n0.037521 0.359750 0.824785 Fe\n0.962479 0.640250 0.824785 Fe\n0.462479 0.859750 0.675215 Fe\n0.537521 0.140250 0.675215 Fe\n0.962479 0.640250 0.175215 Fe\n0.037521 0.359750 0.175215 Fe\n0.933533 0.724066 0.372398 Fe\n0.066467 0.275934 0.372398 Fe\n0.566467 0.224066 0.872398 Fe\n0.433533 0.775934 0.872398 Fe\n0.066467 0.275934 0.627602 Fe\n0.933533 0.724066 0.627602 Fe\n0.433533 0.775934 0.127602 Fe\n0.566467 0.224066 0.127602 Fe\n0.724066 0.933533 0.372398 Fe\n0.275934 0.066467 0.372398 Fe\n0.224066 0.566467 0.872398 Fe\n0.775934 0.433533 0.872398 Fe\n0.275934 0.066467 0.627602 Fe\n0.724066 0.933533 0.627602 Fe\n0.775934 0.433533 0.127602 Fe\n0.224066 0.566467 0.127602 Fe\n0.877304 0.877304 0.500000 B\n0.122696 0.122696 0.500000 B\n0.622696 0.377304 0.000000 B\n0.377304 0.622696 0.000000 B\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Th",
"Fe",
"B"
],
"chemical_system": "B-Fe-Th",
"density": 9.013151016792788,
"density_atomic": 0.07342415214820605,
"volume": 926.1257775608026,
"volume_molar": 8.201852638140592,
"formula_full": "Th8 Fe56 B4",
"formula_reduced": "Th2Fe14B",
"formula_anonymous": "AB2C14",
"energy": -567.22396118,
"energy_per_atom": -8.341528840882352,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.22396118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 119.0022944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.166000Z",
"spacegroup": 136
},
{
"id": "mp-15974",
"created_at": "2022-09-04T14:40:26.584969Z",
"structure_string": "Mn2 Cr4 S8\n1.0\n0.000000 5.064874 5.064874\n5.064874 0.000000 5.064874\n5.064874 5.064874 0.000000\nMn Cr S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.885873 0.342381 0.885873 S\n0.364127 0.364127 0.907619 S\n0.364127 0.364127 0.364127 S\n0.907619 0.364127 0.364127 S\n0.885873 0.885873 0.885873 S\n0.342381 0.885873 0.885873 S\n0.364127 0.907619 0.364127 S\n0.885873 0.885873 0.342381 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"S"
],
"chemical_system": "Cr-Mn-S",
"density": 3.6703953348272655,
"density_atomic": 0.053875597867786104,
"volume": 259.8579051383676,
"volume_molar": 11.177863445299833,
"formula_full": "Mn2 Cr4 S8",
"formula_reduced": "Mn(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -103.82151689,
"energy_per_atom": -7.415822635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.79751689,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9998039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.311000Z",
"spacegroup": 227
},
{
"id": "mp-563013",
"created_at": "2022-09-04T14:40:24.333389Z",
"structure_string": "Yb6 Ce2 S12\n1.0\n4.171094 0.000000 0.000000\n0.000000 11.257950 0.000000\n0.000000 3.410449 10.889776\nYb Ce S\n6 2 12\ndirect\n0.250000 0.653478 0.952990 Yb\n0.250000 0.426622 0.675290 Yb\n0.750000 0.573378 0.324710 Yb\n0.250000 0.952936 0.151163 Yb\n0.750000 0.047064 0.848837 Yb\n0.750000 0.346522 0.047010 Yb\n0.750000 0.174583 0.471892 Ce\n0.250000 0.825417 0.528108 Ce\n0.250000 0.252166 0.280167 S\n0.750000 0.960150 0.393942 S\n0.750000 0.747834 0.719833 S\n0.250000 0.433014 0.897536 S\n0.750000 0.633621 0.605095 S\n0.750000 0.101948 0.067164 S\n0.750000 0.566986 0.102464 S\n0.250000 0.366379 0.394905 S\n0.250000 0.898052 0.932836 S\n0.250000 0.039850 0.606058 S\n0.250000 0.721770 0.339908 S\n0.750000 0.278230 0.660092 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Yb",
"Ce",
"S"
],
"chemical_system": "Ce-S-Yb",
"density": 5.530950424552054,
"density_atomic": 0.039111255415810245,
"volume": 511.36174963883275,
"volume_molar": 15.39746217802465,
"formula_full": "Yb6 Ce2 S12",
"formula_reduced": "Yb3CeS6",
"formula_anonymous": "AB3C6",
"energy": -110.52523661,
"energy_per_atom": -5.526261830499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.48923661,
"band_gap": 0.4427000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.1e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.065000Z",
"spacegroup": 11
},
{
"id": "mp-4652",
"created_at": "2022-09-04T14:40:26.615162Z",
"structure_string": "Mn1 Rh2 Pb1\n1.0\n0.000000 3.207504 3.207504\n3.207504 0.000000 3.207504\n3.207504 3.207504 0.000000\nMn Rh Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Rh",
"Pb"
],
"chemical_system": "Mn-Pb-Rh",
"density": 11.773783542116345,
"density_atomic": 0.06060777988586232,
"volume": 65.99812775740793,
"volume_molar": 9.936250381289343,
"formula_full": "Mn1 Rh2 Pb1",
"formula_reduced": "MnRh2Pb",
"formula_anonymous": "ABC2",
"energy": -28.02489708,
"energy_per_atom": -7.00622427,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.02489708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8062424,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.149000Z",
"spacegroup": 225
},
{
"id": "mp-23705",
"created_at": "2022-09-04T14:40:24.362115Z",
"structure_string": "Na6 Al2 H12\n1.0\n5.543095 0.000000 0.000000\n0.000000 5.345828 0.000000\n0.000000 5.349235 7.709489\nNa Al H\n6 2 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.046924 0.264726 0.246054 Na\n0.546924 0.735274 0.253946 Na\n0.953076 0.735274 0.753946 Na\n0.453076 0.264726 0.746054 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.232931 0.775915 0.563608 H\n0.732931 0.224085 0.936392 H\n0.767069 0.224085 0.436392 H\n0.267069 0.775915 0.063608 H\n0.169213 0.315373 0.956388 H\n0.669213 0.684627 0.543612 H\n0.830787 0.684627 0.043612 H\n0.330787 0.315373 0.456388 H\n0.047930 0.116216 0.783770 H\n0.547930 0.883784 0.716230 H\n0.952070 0.883784 0.216230 H\n0.452070 0.116216 0.283770 H\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Al",
"H"
],
"chemical_system": "Al-H-Na",
"density": 1.482790941203693,
"density_atomic": 0.0875461595591437,
"volume": 228.45091207557275,
"volume_molar": 6.878817746347414,
"formula_full": "Na6 Al2 H12",
"formula_reduced": "Na3AlH6",
"formula_anonymous": "AB3C6",
"energy": -61.69310003,
"energy_per_atom": -3.0846550015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.54510003,
"band_gap": 2.8145,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003717,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.116000Z",
"spacegroup": 14
},
{
"id": "mp-1080562",
"created_at": "2022-09-04T14:40:22.392435Z",
"structure_string": "U3 Sn3 Pt3\n1.0\n3.730931 -6.462162 0.000000\n3.730931 6.462162 0.000000\n0.000000 0.000000 4.162589\nU Sn Pt\n3 3 3\ndirect\n0.000000 0.412052 0.500000 U\n0.587948 0.587948 0.500000 U\n0.412052 0.000000 0.500000 U\n0.000000 0.745606 0.000000 Sn\n0.254394 0.254394 0.000000 Sn\n0.745606 0.000000 0.000000 Sn\n0.333333 0.666667 0.000000 Pt\n0.666667 0.333333 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n",
"nsites": 9,
"nelements": 3,
"elements": [
"U",
"Sn",
"Pt"
],
"chemical_system": "Pt-Sn-U",
"density": 13.695613549696233,
"density_atomic": 0.044838793999692525,
"volume": 200.71904699447796,
"volume_molar": 13.430648380153347,
"formula_full": "U3 Sn3 Pt3",
"formula_reduced": "USnPt",
"formula_anonymous": "ABC",
"energy": -68.55033178,
"energy_per_atom": -7.61670353111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.55033178,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.6106271,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.957000Z",
"spacegroup": 189
},
{
"id": "mp-19218",
"created_at": "2022-09-04T14:40:23.366066Z",
"structure_string": "Sr3 Fe2 O5\n1.0\n3.484763 -0.000001 -0.575506\n-0.121717 3.952346 -0.737019\n0.016671 -0.006149 10.939248\nSr Fe O\n3 2 5\ndirect\n0.311670 0.311653 0.623299 Sr\n0.688332 0.688347 0.376702 Sr\n0.500001 0.500000 0.000000 Sr\n0.096844 0.096915 0.193849 Fe\n0.903149 0.903085 0.806150 Fe\n0.193178 0.193108 0.386410 O\n0.806821 0.806890 0.613589 O\n0.096171 0.596149 0.192372 O\n0.903833 0.403852 0.807628 O\n0.000004 0.999999 0.999999 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 5.008984521498442,
"density_atomic": 0.06636235606779754,
"volume": 150.687838596082,
"volume_molar": 9.074633748457666,
"formula_full": "Sr3 Fe2 O5",
"formula_reduced": "Sr3Fe2O5",
"formula_anonymous": "A2B3C5",
"energy": -71.16014958,
"energy_per_atom": -7.116014957999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.21314958000001,
"band_gap": 0.6448999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000812,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.214000Z",
"spacegroup": 71
},
{
"id": "mp-19939",
"created_at": "2022-09-04T14:40:25.083976Z",
"structure_string": "La1 Co2 Ge2\n1.0\n-2.055410 2.055410 5.120383\n2.055410 -2.055410 5.120383\n2.055410 2.055410 -5.120383\nLa Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.636842 0.636842 0.000000 Ge\n0.363158 0.363158 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-La",
"density": 7.715637309278689,
"density_atomic": 0.05778440366578717,
"volume": 86.52853854681875,
"volume_molar": 10.421740777720567,
"formula_full": "La1 Co2 Ge2",
"formula_reduced": "La(CoGe)2",
"formula_anonymous": "AB2C2",
"energy": -31.3543267,
"energy_per_atom": -6.27086534,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.3543267,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7501169,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.212000Z",
"spacegroup": 139
},
{
"id": "mp-1197575",
"created_at": "2022-09-04T14:40:25.135607Z",
"structure_string": "Ag16 As8 S16\n1.0\n13.194592 0.000000 0.000000\n0.000000 6.928340 0.000000\n0.000000 1.476070 9.645080\nAg As S\n16 8 16\ndirect\n0.594424 0.079466 0.237130 Ag\n0.405576 0.579466 0.237130 Ag\n0.911192 0.776272 0.041315 Ag\n0.088808 0.276272 0.041315 Ag\n0.906965 0.375356 0.693311 Ag\n0.093035 0.875356 0.693311 Ag\n0.892701 0.869704 0.357828 Ag\n0.107299 0.369704 0.357828 Ag\n0.605603 0.601611 0.566744 Ag\n0.394397 0.101611 0.566744 Ag\n0.791796 0.193155 0.959902 Ag\n0.208204 0.693155 0.959902 Ag\n0.494391 0.848628 0.840240 Ag\n0.505609 0.348628 0.840240 Ag\n0.684935 0.643467 0.962386 Ag\n0.315065 0.143467 0.962386 Ag\n0.687186 0.559404 0.313622 As\n0.312814 0.059404 0.313622 As\n0.682719 0.148926 0.616741 As\n0.317281 0.648926 0.616741 As\n0.833007 0.314813 0.307041 As\n0.166993 0.814813 0.307041 As\n0.823173 0.892596 0.626256 As\n0.176827 0.392596 0.626256 As\n0.581603 0.451301 0.156649 S\n0.418397 0.951301 0.156649 S\n0.918430 0.003611 0.793235 S\n0.081570 0.503611 0.793235 S\n0.744720 0.846823 0.190707 S\n0.255280 0.346823 0.190707 S\n0.753559 0.610097 0.732784 S\n0.246441 0.110097 0.732784 S\n0.630603 0.089361 0.846390 S\n0.369397 0.589361 0.846390 S\n0.567741 0.981139 0.511850 S\n0.432259 0.481139 0.511850 S\n0.899036 0.396760 0.089797 S\n0.100964 0.896760 0.089797 S\n0.934842 0.488409 0.428372 S\n0.065158 0.988409 0.428372 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"As",
"S"
],
"chemical_system": "Ag-As-S",
"density": 5.345360682313937,
"density_atomic": 0.04536584446625665,
"volume": 881.7206087666286,
"volume_molar": 13.27461404246382,
"formula_full": "Ag16 As8 S16",
"formula_reduced": "Ag2AsS2",
"formula_anonymous": "AB2C2",
"energy": -160.56771138,
"energy_per_atom": -4.0141927845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.51971138,
"band_gap": 0.5615000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025596,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.984000Z",
"spacegroup": 7
},
{
"id": "mp-545404",
"created_at": "2022-09-04T14:40:31.263620Z",
"structure_string": "Sr1 Gd2 Al2 O7\n1.0\n-1.872095 1.872095 9.928999\n1.872095 -1.872095 9.928999\n1.872095 1.872095 -9.928999\nSr Gd Al O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.681734 0.681734 0.000000 Gd\n0.318266 0.318266 0.000000 Gd\n0.095119 0.095119 0.000000 Al\n0.904881 0.904881 0.000000 Al\n0.395540 0.895540 0.500000 O\n0.895540 0.395540 0.500000 O\n0.604460 0.104460 0.500000 O\n0.104460 0.604460 0.500000 O\n0.796160 0.796160 0.000000 O\n0.203840 0.203840 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Sr",
"Gd",
"Al",
"O"
],
"chemical_system": "Al-Gd-O-Sr",
"density": 6.776984833668813,
"density_atomic": 0.08621047164154447,
"volume": 139.19422747035813,
"volume_molar": 6.985393590049628,
"formula_full": "Sr1 Gd2 Al2 O7",
"formula_reduced": "SrGd2Al2O7",
"formula_anonymous": "AB2C2D7",
"energy": -115.31703853,
"energy_per_atom": -9.609753210833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.50803853,
"band_gap": 0.0331000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999305,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.131000Z",
"spacegroup": 139
}
]
}