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_gap_direct&page=46",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=44",
"results": [
{
"id": "mp-1204726",
"created_at": "2022-09-04T14:46:56.882598Z",
"structure_string": "Ba12 Ga4 S16 Br4\n1.0\n8.652492 0.000000 0.000000\n0.000000 9.708967 0.000000\n0.000000 0.000000 12.533810\nBa Ga S Br\n12 4 16 4\ndirect\n0.416953 0.750000 0.474399 Ba\n0.083047 0.750000 0.974399 Ba\n0.583047 0.250000 0.525601 Ba\n0.916953 0.250000 0.025601 Ba\n0.910769 0.520267 0.335042 Ba\n0.589231 0.979733 0.835042 Ba\n0.089231 0.020267 0.664958 Ba\n0.410769 0.479733 0.164958 Ba\n0.089231 0.479733 0.664958 Ba\n0.410769 0.020267 0.164958 Ba\n0.910769 0.979733 0.335042 Ba\n0.589231 0.520267 0.835042 Ba\n0.689179 0.750000 0.104127 Ga\n0.810821 0.750000 0.604127 Ga\n0.310821 0.250000 0.895873 Ga\n0.189179 0.250000 0.395873 Ga\n0.814420 0.550459 0.070616 S\n0.685580 0.949541 0.570616 S\n0.185580 0.050459 0.929384 S\n0.314420 0.449541 0.429384 S\n0.185580 0.449541 0.929384 S\n0.314420 0.050459 0.429384 S\n0.814420 0.949541 0.070616 S\n0.685580 0.550459 0.570616 S\n0.637461 0.750000 0.283555 S\n0.862539 0.750000 0.783555 S\n0.362539 0.250000 0.716445 S\n0.137461 0.250000 0.216445 S\n0.466048 0.750000 0.005749 S\n0.033952 0.750000 0.505749 S\n0.533952 0.250000 0.994251 S\n0.966048 0.250000 0.494251 S\n0.168800 0.750000 0.232053 Br\n0.331200 0.750000 0.732053 Br\n0.831200 0.250000 0.767947 Br\n0.668800 0.250000 0.267947 Br\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Ga",
"S",
"Br"
],
"chemical_system": "Ba-Br-Ga-S",
"density": 4.351888410686526,
"density_atomic": 0.03419047720871441,
"volume": 1052.92475972884,
"volume_molar": 17.61350309104515,
"formula_full": "Ba12 Ga4 S16 Br4",
"formula_reduced": "Ba3GaS4Br",
"formula_anonymous": "ABC3D4",
"energy": -182.49461362,
"energy_per_atom": -5.069294822777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.31061362,
"band_gap": 3.0328,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0044294,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.502000Z",
"spacegroup": 62
},
{
"id": "mp-1104428",
"created_at": "2022-09-04T14:46:56.911087Z",
"structure_string": "Hf1 Ni1 O6 F6\n1.0\n4.315549 2.491583 3.174725\n-4.315549 2.491583 3.174725\n0.000000 -4.983167 3.174725\nHf Ni O F\n1 1 6 6\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ni\n0.806392 0.592450 0.434858 O\n0.592450 0.434858 0.806392 O\n0.434858 0.806392 0.592450 O\n0.193608 0.407550 0.565142 O\n0.407550 0.565142 0.193608 O\n0.565142 0.193608 0.407550 O\n0.728706 0.083050 0.809456 F\n0.083050 0.809456 0.728706 F\n0.809456 0.728706 0.083050 F\n0.271294 0.916950 0.190544 F\n0.916950 0.190544 0.271294 F\n0.190544 0.271294 0.916950 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Hf",
"Ni",
"O",
"F"
],
"chemical_system": "F-Hf-Ni-O",
"density": 3.6253766935097573,
"density_atomic": 0.06835325555471962,
"volume": 204.81833507977422,
"volume_molar": 8.810320314851758,
"formula_full": "Hf1 Ni1 O6 F6",
"formula_reduced": "HfNi(OF)6",
"formula_anonymous": "ABC6D6",
"energy": -72.30443402,
"energy_per_atom": -5.16460243,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.86943402,
"band_gap": 0.7710000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9997778,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.275000Z",
"spacegroup": 148
},
{
"id": "mp-768873",
"created_at": "2022-09-04T14:46:55.198258Z",
"structure_string": "Y8 Ge4 O20\n1.0\n7.031110 0.000000 0.000000\n0.000000 6.811522 0.000000\n0.000000 2.113211 9.132396\nY Ge O\n8 4 20\ndirect\n0.638952 0.024454 0.142289 Y\n0.861048 0.524454 0.142289 Y\n0.624362 0.230073 0.472020 Y\n0.124362 0.269927 0.527980 Y\n0.875638 0.730073 0.472020 Y\n0.375638 0.769927 0.527980 Y\n0.138952 0.475546 0.857711 Y\n0.361048 0.975546 0.857711 Y\n0.095677 0.014943 0.199141 Ge\n0.404323 0.514943 0.199141 Ge\n0.595677 0.485057 0.800859 Ge\n0.904323 0.985057 0.800859 Ge\n0.303356 0.992545 0.103951 O\n0.931140 0.203553 0.119167 O\n0.196644 0.492545 0.103951 O\n0.577650 0.313076 0.218567 O\n0.568860 0.703553 0.119167 O\n0.922350 0.813076 0.218567 O\n0.882604 0.425527 0.391928 O\n0.359674 0.488398 0.391052 O\n0.617396 0.925527 0.391928 O\n0.140326 0.988398 0.391052 O\n0.859674 0.011602 0.608948 O\n0.382604 0.074473 0.608072 O\n0.640326 0.511602 0.608948 O\n0.117396 0.574473 0.608072 O\n0.077650 0.186924 0.781433 O\n0.431140 0.296447 0.880833 O\n0.422350 0.686924 0.781433 O\n0.803356 0.507455 0.896049 O\n0.068860 0.796447 0.880833 O\n0.696644 0.007455 0.896049 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Y",
"Ge",
"O"
],
"chemical_system": "Ge-O-Y",
"density": 5.018343040974324,
"density_atomic": 0.07316395721371,
"volume": 437.37382747804145,
"volume_molar": 8.231021105664755,
"formula_full": "Y8 Ge4 O20",
"formula_reduced": "Y2GeO5",
"formula_anonymous": "AB2C5",
"energy": -275.84054913,
"energy_per_atom": -8.6200171603125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.10054913,
"band_gap": 3.7621,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.605000Z",
"spacegroup": 14
},
{
"id": "mp-1033754",
"created_at": "2022-09-04T14:46:57.062830Z",
"structure_string": "Hf1 Mg14 Sb1 O16\n1.0\n8.549091 0.000000 -0.000000\n0.000000 9.663455 0.000000\n-0.000000 0.000000 4.286291\nHf Mg Sb O\n1 14 1 16\ndirect\n-0.000000 0.500000 0.000000 Hf\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.237453 0.500000 Mg\n-0.000000 0.762547 0.500000 Mg\n0.500000 0.250367 0.500000 Mg\n0.500000 0.749633 0.500000 Mg\n0.262883 -0.000000 0.500000 Mg\n0.260008 0.500000 0.500000 Mg\n0.737117 -0.000000 0.500000 Mg\n0.739992 0.500000 0.500000 Mg\n0.251854 0.241831 -0.000000 Mg\n0.251854 0.758169 -0.000000 Mg\n0.748146 0.241831 0.000000 Mg\n0.748146 0.758169 0.000000 Mg\n-0.000000 -0.000000 0.000000 Sb\n0.272850 -0.000000 -0.000000 O\n0.253955 0.500000 -0.000000 O\n0.727150 -0.000000 0.000000 O\n0.746045 0.500000 0.000000 O\n0.248202 0.243278 0.500000 O\n0.248202 0.756722 0.500000 O\n0.751798 0.243278 0.500000 O\n0.751798 0.756722 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.294560 0.000000 O\n-0.000000 0.705440 -0.000000 O\n0.500000 0.258624 0.000000 O\n0.500000 0.741376 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Sb",
"O"
],
"chemical_system": "Hf-Mg-O-Sb",
"density": 4.204074549092173,
"density_atomic": 0.09036826775074838,
"volume": 354.10659954511516,
"volume_molar": 6.663999332830111,
"formula_full": "Hf1 Mg14 Sb1 O16",
"formula_reduced": "HfMg14SbO16",
"formula_anonymous": "ABC14D16",
"energy": -202.61224779,
"energy_per_atom": -6.3316327434375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.62024779,
"band_gap": 3.6971,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.597558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.200000Z",
"spacegroup": 47
},
{
"id": "mp-1224601",
"created_at": "2022-09-04T14:46:57.161286Z",
"structure_string": "H12 I6 N2 O18\n1.0\n-0.014259 0.018005 -8.419062\n7.378542 0.035918 -4.102626\n-1.320762 -7.635951 -3.531328\nH I N O\n12 6 2 18\ndirect\n0.053661 0.787762 0.101111 H\n0.947219 0.210865 0.897750 H\n0.100764 0.706598 0.271008 H\n0.899299 0.293925 0.728453 H\n0.876764 0.892598 0.313508 H\n0.124220 0.107134 0.684873 H\n0.228945 0.135791 0.019654 H\n0.772105 0.864749 0.977365 H\n0.927947 0.685399 0.235297 H\n0.071451 0.313759 0.765885 H\n0.487908 0.474840 0.019706 H\n0.989252 0.532903 0.520480 H\n0.946689 0.313480 0.312203 I\n0.066984 0.693820 0.691190 I\n0.409141 0.802908 0.303026 I\n0.591279 0.191513 0.693959 I\n0.526157 0.256373 0.234981 I\n0.472230 0.739401 0.778591 I\n0.989324 0.768423 0.228725 N\n0.011025 0.230973 0.770488 N\n0.217728 0.766966 0.857880 O\n0.774745 0.233705 0.141184 O\n0.409325 0.972441 0.843166 O\n0.584103 0.031166 0.155923 O\n0.530910 0.631810 0.957070 O\n0.456474 0.368875 0.050587 O\n0.130428 0.271078 0.070296 O\n0.872568 0.730295 0.926042 O\n0.665905 0.368763 0.638079 O\n0.332073 0.625140 0.365821 O\n0.785624 0.554087 0.311453 O\n0.216862 0.450552 0.686284 O\n0.345687 0.897583 0.521468 O\n0.651851 0.101352 0.473704 O\n0.912344 0.665223 0.590905 O\n0.089278 0.345963 0.410412 O\n0.186010 0.970170 0.275825 O\n0.815517 0.022516 0.720251 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"H",
"I",
"N",
"O"
],
"chemical_system": "H-I-N-O",
"density": 3.809125955981854,
"density_atomic": 0.08000603585416127,
"volume": 474.9641648196165,
"volume_molar": 7.527108043419922,
"formula_full": "H12 I6 N2 O18",
"formula_reduced": "H6I3NO9",
"formula_anonymous": "AB3C6D9",
"energy": -188.10518076,
"energy_per_atom": -4.950136335789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.01718076,
"band_gap": 3.2365,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.885000Z",
"spacegroup": 1
},
{
"id": "mp-1203224",
"created_at": "2022-09-04T14:46:57.326755Z",
"structure_string": "Pr8 Hf4 S20\n1.0\n7.431317 0.000000 0.000000\n0.000000 8.019271 0.000000\n0.000000 0.000000 11.762410\nPr Hf S\n8 4 20\ndirect\n0.528283 0.001468 0.323089 Pr\n0.971717 0.498532 0.823089 Pr\n0.471717 0.501468 0.676911 Pr\n0.028283 0.998532 0.176911 Pr\n0.471717 0.998532 0.676911 Pr\n0.028283 0.501468 0.176911 Pr\n0.528283 0.498532 0.323089 Pr\n0.971717 0.001468 0.823089 Pr\n0.073947 0.750000 0.493397 Hf\n0.426053 0.750000 0.993397 Hf\n0.926053 0.250000 0.506603 Hf\n0.573947 0.250000 0.006603 Hf\n0.840451 0.534619 0.586894 S\n0.659549 0.965381 0.086894 S\n0.159549 0.034619 0.413106 S\n0.340451 0.465381 0.913106 S\n0.159549 0.465381 0.413106 S\n0.340451 0.034619 0.913106 S\n0.840451 0.965381 0.586894 S\n0.659549 0.534619 0.086894 S\n0.839211 0.750000 0.320293 S\n0.660789 0.750000 0.820293 S\n0.160789 0.250000 0.679707 S\n0.339211 0.250000 0.179707 S\n0.439305 0.750000 0.494404 S\n0.060695 0.750000 0.994404 S\n0.560695 0.250000 0.505596 S\n0.939305 0.250000 0.005596 S\n0.182638 0.750000 0.703838 S\n0.317362 0.750000 0.203838 S\n0.817362 0.250000 0.296162 S\n0.682638 0.250000 0.796162 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Pr",
"Hf",
"S"
],
"chemical_system": "Hf-Pr-S",
"density": 5.880917301467047,
"density_atomic": 0.04565128296132861,
"volume": 700.966061065739,
"volume_molar": 13.191613399126988,
"formula_full": "Pr8 Hf4 S20",
"formula_reduced": "Pr2HfS5",
"formula_anonymous": "AB2C5",
"energy": -231.41766704,
"energy_per_atom": -7.231802095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.35766704,
"band_gap": 1.0515999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.579000Z",
"spacegroup": 62
},
{
"id": "mp-16804",
"created_at": "2022-09-04T14:46:57.262987Z",
"structure_string": "Li6 Ca6 P6 O24\n1.0\n3.833512 -6.639838 0.000000\n3.833512 6.639838 0.000000\n0.000000 0.000000 10.052353\nLi Ca P O\n6 6 6 24\ndirect\n0.039945 0.237630 0.256310 Li\n0.762370 0.802315 0.256310 Li\n0.197685 0.960055 0.256310 Li\n0.237630 0.039945 0.756310 Li\n0.802315 0.762370 0.756310 Li\n0.960055 0.197685 0.756310 Li\n0.019481 0.541667 0.485354 Ca\n0.980519 0.522186 0.985354 Ca\n0.477814 0.458333 0.985354 Ca\n0.541667 0.019481 0.985354 Ca\n0.522186 0.980519 0.485354 Ca\n0.458333 0.477814 0.485354 Ca\n0.000000 0.000000 0.999648 P\n0.333333 0.666667 0.757204 P\n0.666667 0.333333 0.257204 P\n0.666667 0.333333 0.685884 P\n0.333333 0.666667 0.185884 P\n0.000000 0.000000 0.499648 P\n0.767444 0.550752 0.628124 O\n0.523084 0.666106 0.807627 O\n0.333894 0.856979 0.807627 O\n0.143021 0.476916 0.807627 O\n0.666106 0.523084 0.307627 O\n0.856979 0.333894 0.307627 O\n0.476916 0.143021 0.307627 O\n0.783308 0.232556 0.628124 O\n0.666667 0.333333 0.840216 O\n0.449248 0.216692 0.628124 O\n0.232556 0.783308 0.128124 O\n0.550752 0.767444 0.128124 O\n0.000000 0.000000 0.154818 O\n0.000000 0.000000 0.654818 O\n0.333333 0.666667 0.340216 O\n0.221061 0.125062 0.945656 O\n0.666667 0.333333 0.101219 O\n0.333333 0.666667 0.601219 O\n0.778939 0.904001 0.445656 O\n0.874938 0.095999 0.945656 O\n0.904001 0.778939 0.945656 O\n0.125062 0.221061 0.445656 O\n0.095999 0.874938 0.445656 O\n0.216692 0.449248 0.128124 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Ca",
"P",
"O"
],
"chemical_system": "Ca-Li-O-P",
"density": 2.7644400556000543,
"density_atomic": 0.08207242263535623,
"volume": 511.7431489332775,
"volume_molar": 7.3375935139091455,
"formula_full": "Li6 Ca6 P6 O24",
"formula_reduced": "LiCaPO4",
"formula_anonymous": "ABCD4",
"energy": -305.1208382,
"energy_per_atom": -7.264781861904761,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.6328382,
"band_gap": 5.513,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011584,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.372000Z",
"spacegroup": 159
},
{
"id": "mp-1211267",
"created_at": "2022-09-04T14:46:57.311904Z",
"structure_string": "Mg2 C4 S4 N12 O28\n1.0\n7.345388 0.000000 0.000000\n0.000000 9.777942 0.000000\n0.000000 2.307114 11.893061\nMg C S N O\n2 4 4 12 28\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.447790 0.360968 0.766044 C\n0.552210 0.639032 0.233956 C\n0.947790 0.639032 0.733956 C\n0.052210 0.360968 0.266044 C\n0.431878 0.756198 0.878973 S\n0.568122 0.243802 0.121027 S\n0.931878 0.243802 0.621027 S\n0.068122 0.756198 0.378973 S\n0.298007 0.336171 0.831605 N\n0.701993 0.663829 0.168395 N\n0.798007 0.663829 0.668395 N\n0.201993 0.336171 0.331605 N\n0.110423 0.621422 0.686335 N\n0.889577 0.378578 0.313665 N\n0.610423 0.378578 0.813665 N\n0.389577 0.621422 0.186335 N\n0.435306 0.369823 0.652909 N\n0.564694 0.630177 0.347091 N\n0.935306 0.630177 0.847091 N\n0.064694 0.369823 0.152909 N\n0.370438 0.911245 0.845312 O\n0.629562 0.088755 0.154688 O\n0.870438 0.088755 0.654688 O\n0.129562 0.911245 0.345312 O\n0.287034 0.673449 0.951134 O\n0.712966 0.326551 0.048866 O\n0.787034 0.326551 0.548866 O\n0.212966 0.673449 0.451134 O\n0.086791 0.939040 0.852901 O\n0.913209 0.060960 0.147099 O\n0.586791 0.060960 0.647099 O\n0.413209 0.939040 0.352901 O\n0.437473 0.698547 0.774886 O\n0.562527 0.301453 0.225114 O\n0.937473 0.301453 0.725114 O\n0.062527 0.698547 0.274886 O\n0.106997 0.245088 0.565408 O\n0.893003 0.754912 0.434592 O\n0.606997 0.754912 0.934592 O\n0.393003 0.245088 0.065408 O\n0.724121 0.025145 0.005880 O\n0.275879 0.974855 0.994120 O\n0.224121 0.974855 0.494120 O\n0.775879 0.025145 0.505880 O\n0.399425 0.791266 0.513825 O\n0.600575 0.208734 0.486175 O\n0.899425 0.208734 0.986175 O\n0.100575 0.791266 0.013825 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Mg",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Mg-N-O-S",
"density": 1.6348468002059502,
"density_atomic": 0.0585348028510559,
"volume": 854.1926779394296,
"volume_molar": 10.288137085425182,
"formula_full": "Mg2 C4 S4 N12 O28",
"formula_reduced": "MgC2S2(N3O7)2",
"formula_anonymous": "AB2C2D6E14",
"energy": -275.47198567,
"energy_per_atom": -5.5094397134,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.23598567,
"band_gap": 0.0939000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.250000Z",
"spacegroup": 14
},
{
"id": "mp-1214208",
"created_at": "2022-09-04T14:46:57.357297Z",
"structure_string": "Ca12 Y8 Si12 O48\n1.0\n-6.345332 6.345332 6.345332\n6.345332 -6.345332 6.345332\n6.345332 6.345332 -6.345332\nCa Y Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.750000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.375000 0.125000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.125000 0.375000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.250000 0.625000 0.375000 Si\n0.750000 0.375000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.625000 0.750000 0.375000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.625000 0.750000 Si\n0.875000 0.125000 0.750000 Si\n0.125000 0.875000 0.250000 Si\n0.487967 0.377270 0.282523 O\n0.512033 0.622730 0.717477 O\n0.594747 0.205444 0.217477 O\n0.905253 0.122730 0.610697 O\n0.282523 0.487967 0.377270 O\n0.294556 0.905253 0.282523 O\n0.405253 0.794556 0.782523 O\n0.094747 0.877270 0.389303 O\n0.717477 0.512033 0.622730 O\n0.705444 0.094747 0.717477 O\n0.012033 0.294556 0.889303 O\n0.217477 0.594747 0.205444 O\n0.122730 0.012033 0.217477 O\n0.987967 0.705444 0.110697 O\n0.782523 0.405253 0.794556 O\n0.877270 0.987967 0.782523 O\n0.610697 0.905253 0.122730 O\n0.205444 0.487967 0.610697 O\n0.389303 0.094747 0.877270 O\n0.794556 0.512033 0.389303 O\n0.889303 0.012033 0.294556 O\n0.377270 0.594747 0.889303 O\n0.110697 0.987967 0.705444 O\n0.622730 0.405253 0.110697 O\n0.377270 0.282523 0.487967 O\n0.594747 0.889303 0.377270 O\n0.622730 0.717477 0.512033 O\n0.405253 0.110697 0.622730 O\n0.122730 0.610697 0.905253 O\n0.012033 0.217477 0.122730 O\n0.877270 0.389303 0.094747 O\n0.987967 0.782523 0.877270 O\n0.294556 0.889303 0.012033 O\n0.905253 0.282523 0.294556 O\n0.705444 0.110697 0.987967 O\n0.094747 0.717477 0.705444 O\n0.205444 0.217477 0.594747 O\n0.487967 0.610697 0.205444 O\n0.794556 0.782523 0.405253 O\n0.512033 0.389303 0.794556 O\n0.282523 0.294556 0.905253 O\n0.717477 0.705444 0.094747 O\n0.217477 0.122730 0.012033 O\n0.782523 0.877270 0.987967 O\n0.889303 0.377270 0.594747 O\n0.110697 0.622730 0.405253 O\n0.610697 0.205444 0.487967 O\n0.389303 0.794556 0.512033 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Y",
"density": 3.732682771302395,
"density_atomic": 0.07828290710863957,
"volume": 1021.9344548482018,
"volume_molar": 7.69279141823717,
"formula_full": "Ca12 Y8 Si12 O48",
"formula_reduced": "Ca3Y2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -664.0086341899998,
"energy_per_atom": -8.300107927374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -631.03263419,
"band_gap": 3.8001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0327694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.582000Z",
"spacegroup": 230
},
{
"id": "mp-1035344",
"created_at": "2022-09-04T14:46:57.411618Z",
"structure_string": "Li1 Mg14 B1 O15\n1.0\n8.601828 0.000000 0.000000\n0.000000 8.354136 0.000000\n0.000000 0.000000 4.278943\nLi Mg B O\n1 14 1 15\ndirect\n0.991169 -0.000000 -0.000000 Li\n0.502477 -0.000000 -0.000000 Mg\n0.501974 0.500000 -0.000000 Mg\n0.000184 0.259401 0.500000 Mg\n0.000184 0.740599 0.500000 Mg\n0.500851 0.249024 0.500000 Mg\n0.500851 0.750976 0.500000 Mg\n0.240122 -0.000000 0.500000 Mg\n0.241261 0.500000 0.500000 Mg\n0.758347 -0.000000 0.500000 Mg\n0.753493 0.500000 0.500000 Mg\n0.249570 0.262691 0.000000 Mg\n0.249570 0.737309 -0.000000 Mg\n0.750395 0.244182 0.000000 Mg\n0.750395 0.755818 -0.000000 Mg\n0.944136 0.500000 -0.000000 B\n0.274854 0.500000 -0.000000 O\n0.755199 -0.000000 -0.000000 O\n0.770013 0.500000 -0.000000 O\n0.246871 0.253015 0.500000 O\n0.246871 0.746985 0.500000 O\n0.754225 0.249804 0.500000 O\n0.754225 0.750196 0.500000 O\n0.999539 -0.000000 0.500000 O\n0.990254 0.500000 0.500000 O\n0.502693 -0.000000 0.500000 O\n0.513924 0.500000 0.500000 O\n0.994442 0.329427 0.000000 O\n0.994442 0.670573 -0.000000 O\n0.508735 0.250967 -0.000000 O\n0.508735 0.749033 -0.000000 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Li",
"Mg",
"B",
"O"
],
"chemical_system": "B-Li-Mg-O",
"density": 3.229467556815624,
"density_atomic": 0.10081679739825974,
"volume": 307.4884424025069,
"volume_molar": 5.973350587809836,
"formula_full": "Li1 Mg14 B1 O15",
"formula_reduced": "LiMg14BO15",
"formula_anonymous": "ABC14D15",
"energy": -191.13380249,
"energy_per_atom": -6.165606531935484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.82880249,
"band_gap": 3.8657,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.464000Z",
"spacegroup": 25
},
{
"id": "mp-10953",
"created_at": "2022-09-04T14:46:56.438933Z",
"structure_string": "Sc4 Cd2 S8\n1.0\n0.000000 5.416243 5.416243\n5.416243 0.000000 5.416243\n5.416243 5.416243 0.000000\nSc Cd S\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Sc\n0.125000 0.625000 0.125000 Sc\n0.625000 0.125000 0.125000 Sc\n0.125000 0.125000 0.125000 Sc\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cd\n0.364227 0.364227 0.364227 S\n0.342680 0.885773 0.885773 S\n0.885773 0.885773 0.342680 S\n0.885773 0.342680 0.885773 S\n0.364227 0.364227 0.907320 S\n0.364227 0.907320 0.364227 S\n0.885773 0.885773 0.885773 S\n0.907320 0.364227 0.364227 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sc",
"Cd",
"S"
],
"chemical_system": "Cd-S-Sc",
"density": 3.454895855329299,
"density_atomic": 0.044055853341571645,
"volume": 317.778432106533,
"volume_molar": 13.66933177598318,
"formula_full": "Sc4 Cd2 S8",
"formula_reduced": "Sc2CdS4",
"formula_anonymous": "AB2C4",
"energy": -86.08252092000001,
"energy_per_atom": -6.148751494285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.05852092,
"band_gap": 0.9581,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002774,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.324000Z",
"spacegroup": 227
},
{
"id": "mp-758492",
"created_at": "2022-09-04T14:47:19.374206Z",
"structure_string": "Li1 Sb3 P2 O10\n1.0\n-5.296980 0.000000 0.000000\n-0.535529 -6.685095 0.000000\n2.372912 2.447045 6.108617\nLi Sb P O\n1 3 2 10\ndirect\n0.889397 0.486528 0.998381 Li\n0.559731 0.414999 0.337385 Sb\n0.015137 0.013197 0.034784 Sb\n0.384496 0.165107 0.765556 Sb\n0.649978 0.930329 0.380822 P\n0.288961 0.619527 0.708507 P\n0.722220 0.998591 0.634919 O\n0.360489 0.868023 0.843284 O\n0.586844 0.683601 0.256915 O\n0.244232 0.574690 0.461241 O\n0.044399 0.552855 0.741936 O\n0.220534 0.285486 0.052337 O\n0.719414 0.249719 0.041297 O\n0.535966 0.489247 0.786947 O\n0.875588 0.003583 0.327279 O\n0.386912 0.054099 0.316310 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 4.561162450576479,
"density_atomic": 0.07396753906637286,
"volume": 216.31110351856933,
"volume_molar": 8.141599458373474,
"formula_full": "Li1 Sb3 P2 O10",
"formula_reduced": "LiSb3(PO5)2",
"formula_anonymous": "AB2C3D10",
"energy": -110.30045956,
"energy_per_atom": -6.8937787225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.43045956,
"band_gap": 2.4977,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.178000Z",
"spacegroup": 1
}
]
}