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_stable&page=10236",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=10234",
"results": [
{
"id": "mp-676247",
"created_at": "2022-09-04T14:40:55.670629Z",
"structure_string": "Na2 Yb2 F8\n1.0\n-2.851268 2.851268 4.878164\n2.851268 -2.851268 4.878164\n2.851268 2.851268 -4.878164\nNa Yb F\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.250000 0.750000 0.500000 Na\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Yb\n0.375000 0.361743 0.486743 F\n0.875000 0.888257 0.513257 F\n0.111743 0.125000 0.486743 F\n0.638257 0.125000 0.013257 F\n0.875000 0.361743 0.986743 F\n0.638257 0.625000 0.513257 F\n0.111743 0.625000 0.986743 F\n0.375000 0.888257 0.013257 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Yb",
"F"
],
"chemical_system": "F-Na-Yb",
"density": 5.694988623909738,
"density_atomic": 0.07564648936292305,
"volume": 158.63260940542224,
"volume_molar": 7.960899191379605,
"formula_full": "Na2 Yb2 F8",
"formula_reduced": "NaYbF4",
"formula_anonymous": "ABC4",
"energy": -60.55416213999999,
"energy_per_atom": -5.046180178333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.85816213999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999974,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.344000Z",
"spacegroup": 141
},
{
"id": "mp-1201259",
"created_at": "2022-09-04T14:40:55.489626Z",
"structure_string": "Na4 Ti4 As4 O20\n1.0\n8.909641 0.000000 0.000000\n0.000000 6.838711 0.000000\n0.000000 3.083613 6.625053\nNa Ti As O\n4 4 4 20\ndirect\n0.424706 0.248659 0.761796 Na\n0.924706 0.751341 0.738204 Na\n0.575294 0.751341 0.238204 Na\n0.075294 0.248659 0.261796 Na\n0.243355 0.748754 0.980364 Ti\n0.743355 0.251246 0.519636 Ti\n0.756645 0.251246 0.019636 Ti\n0.256645 0.748754 0.480364 Ti\n0.066737 0.249763 0.750925 As\n0.566737 0.750237 0.749075 As\n0.933263 0.750237 0.249075 As\n0.433263 0.249763 0.250925 As\n0.183442 0.054654 0.917376 O\n0.683442 0.945346 0.582624 O\n0.816558 0.945346 0.082624 O\n0.316558 0.054654 0.417376 O\n0.187712 0.437515 0.587821 O\n0.687712 0.562485 0.912179 O\n0.812288 0.562485 0.412179 O\n0.312288 0.437515 0.087821 O\n0.958594 0.150555 0.612903 O\n0.458594 0.849445 0.887097 O\n0.041406 0.849445 0.387097 O\n0.541406 0.150555 0.112903 O\n0.960960 0.355408 0.885272 O\n0.460960 0.644592 0.614728 O\n0.039040 0.644592 0.114728 O\n0.539040 0.355408 0.385272 O\n0.186391 0.749318 0.751502 O\n0.686391 0.250682 0.748498 O\n0.813609 0.250682 0.248498 O\n0.313609 0.749318 0.251502 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Ti",
"As",
"O"
],
"chemical_system": "As-Na-O-Ti",
"density": 3.7150258229686695,
"density_atomic": 0.0792731590236063,
"volume": 403.6675262363508,
"volume_molar": 7.59669582261343,
"formula_full": "Na4 Ti4 As4 O20",
"formula_reduced": "NaTiAsO5",
"formula_anonymous": "ABCD5",
"energy": -235.35094791,
"energy_per_atom": -7.3547171221875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.61094791,
"band_gap": 2.9036,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.823000Z",
"spacegroup": 14
},
{
"id": "mp-779079",
"created_at": "2022-09-04T14:40:55.500370Z",
"structure_string": "Ti3 V2 P6 W1 O24\n1.0\n7.483548 -4.364283 0.000000\n7.483548 4.364283 0.000000\n4.938369 0.000000 7.117793\nTi V P W O\n3 2 6 1 24\ndirect\n0.645509 0.645509 0.645509 Ti\n0.855776 0.855776 0.855776 Ti\n0.355099 0.355099 0.355099 Ti\n0.996668 0.996668 0.996668 V\n0.501221 0.501221 0.501221 V\n0.953993 0.251960 0.547289 P\n0.547289 0.953993 0.251960 P\n0.251960 0.547289 0.953993 P\n0.744070 0.460529 0.043724 P\n0.460529 0.043724 0.744070 P\n0.043724 0.744070 0.460529 P\n0.140802 0.140802 0.140802 W\n0.499533 0.116613 0.314088 O\n0.314088 0.499533 0.116613 O\n0.116613 0.314088 0.499533 O\n0.940698 0.090016 0.740742 O\n0.982223 0.190897 0.397301 O\n0.760359 0.414156 0.569152 O\n0.740742 0.940698 0.090016 O\n0.569152 0.760359 0.414156 O\n0.815059 0.614483 0.999741 O\n0.414156 0.569152 0.760359 O\n0.898014 0.264202 0.053214 O\n0.614483 0.999741 0.815059 O\n0.397301 0.982223 0.190897 O\n0.090016 0.740742 0.940698 O\n0.585361 0.446141 0.238268 O\n0.190897 0.397301 0.982223 O\n0.446141 0.238268 0.585361 O\n0.264202 0.053214 0.898014 O\n0.238268 0.585361 0.446141 O\n0.999741 0.815059 0.614483 O\n0.053214 0.898014 0.264202 O\n0.886749 0.674316 0.512023 O\n0.674316 0.512023 0.886749 O\n0.512023 0.886749 0.674316 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"V",
"P",
"W",
"O"
],
"chemical_system": "O-P-Ti-V-W",
"density": 3.568493679409508,
"density_atomic": 0.0774295434205422,
"volume": 464.93881288274696,
"volume_molar": 7.777574933242232,
"formula_full": "Ti3 V2 P6 W1 O24",
"formula_reduced": "Ti3V2P6WO24",
"formula_anonymous": "AB2C3D6E24",
"energy": -307.06731767,
"energy_per_atom": -8.529647713055557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.74131767,
"band_gap": 0.0743,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7990485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.546000Z",
"spacegroup": 146
},
{
"id": "mp-1245255",
"created_at": "2022-09-04T14:40:55.506426Z",
"structure_string": "Zn40 O40\n1.0\n10.601289 0.888814 0.210320\n0.880075 10.900700 -0.240866\n0.209261 -0.250333 9.466621\nZn O\n40 40\ndirect\n0.768907 0.854700 0.407539 Zn\n0.794096 0.322174 0.798628 Zn\n0.608708 0.637162 0.257860 Zn\n0.293609 0.047938 0.644686 Zn\n0.299186 0.672541 0.188853 Zn\n0.787372 0.486387 0.566650 Zn\n0.991333 0.925988 0.580444 Zn\n0.290342 0.165031 0.375180 Zn\n0.044046 0.199406 0.586347 Zn\n0.044066 0.649283 0.405788 Zn\n0.817574 0.559263 0.981702 Zn\n0.545197 0.499951 0.969997 Zn\n0.249414 0.854995 0.385137 Zn\n0.016506 0.475859 0.694363 Zn\n0.275743 0.404424 0.305365 Zn\n0.494890 0.903131 0.346178 Zn\n0.111166 0.234189 0.110180 Zn\n0.219895 0.299074 0.785868 Zn\n0.226009 0.567029 0.910410 Zn\n0.603020 0.850872 0.043327 Zn\n0.519409 0.696440 0.536139 Zn\n0.011366 0.136077 0.867438 Zn\n0.806306 0.999424 0.960071 Zn\n0.404683 0.750421 0.870273 Zn\n0.341256 0.513631 0.615990 Zn\n0.926785 0.715819 0.090381 Zn\n0.332539 0.015552 0.931079 Zn\n0.830806 0.747396 0.765655 Zn\n0.206155 0.794540 0.695476 Zn\n0.748685 0.195834 0.503022 Zn\n0.998908 0.901626 0.251157 Zn\n0.662922 0.948845 0.670135 Zn\n0.581180 0.397741 0.426294 Zn\n0.372610 0.275670 0.024799 Zn\n0.784296 0.296663 0.119810 Zn\n0.046226 0.494560 0.097917 Zn\n0.538970 0.237275 0.759552 Zn\n0.128586 0.889038 0.002642 Zn\n0.979660 0.367669 0.360959 Zn\n0.580519 0.136943 0.235977 Zn\n0.673317 0.367429 0.639461 O\n0.628159 0.119775 0.629081 O\n0.422599 0.874977 0.016264 O\n0.604093 0.842909 0.509848 O\n0.814346 0.032388 0.393890 O\n0.991287 0.309537 0.780255 O\n0.179613 0.835451 0.197348 O\n0.481693 0.355036 0.904683 O\n0.845231 0.573303 0.767116 O\n0.146258 0.741660 0.875508 O\n0.228098 0.214645 0.585891 O\n0.676086 0.267230 0.289559 O\n0.399400 0.430700 0.441427 O\n0.723402 0.421099 0.976702 O\n0.945969 0.358753 0.157465 O\n0.071262 0.039203 0.689902 O\n0.423670 0.645014 0.691821 O\n0.650956 0.558167 0.430941 O\n0.430284 0.728489 0.331095 O\n0.135541 0.777425 0.511014 O\n0.329690 0.901773 0.744977 O\n0.334412 0.994990 0.428408 O\n0.935334 0.891437 0.053109 O\n0.141054 0.072938 0.004776 O\n0.379832 0.606147 0.003555 O\n0.967754 0.517034 0.496649 O\n0.828297 0.167893 0.945880 O\n0.405829 0.217284 0.215005 O\n0.911069 0.754897 0.299957 O\n0.155618 0.282713 0.303079 O\n0.169521 0.559496 0.246232 O\n0.896454 0.282059 0.501258 O\n0.190644 0.371190 0.998419 O\n0.957106 0.023683 0.402937 O\n0.197521 0.480371 0.731000 O\n0.621447 0.958670 0.218616 O\n0.844424 0.850783 0.612136 O\n0.706789 0.887057 0.869377 O\n0.656620 0.668381 0.071797 O\n0.362431 0.164029 0.840990 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Zn",
"O"
],
"chemical_system": "O-Zn",
"density": 4.982001878640083,
"density_atomic": 0.07370815933029803,
"volume": 1085.3615220739298,
"volume_molar": 8.170249826771316,
"formula_full": "Zn40 O40",
"formula_reduced": "ZnO",
"formula_anonymous": "AB",
"energy": -360.51166025,
"energy_per_atom": -4.506395753125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.91166025,
"band_gap": 0.93,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.16e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.567000Z",
"spacegroup": 1
},
{
"id": "mp-1207025",
"created_at": "2022-09-04T14:40:55.511520Z",
"structure_string": "Tm2 Ga1 Ni2\n1.0\n-4.149919 0.000000 0.000000\n-2.074960 -2.676165 4.079638\n-2.074960 2.676165 4.079638\nTm Ga Ni\n2 1 2\ndirect\n0.203728 0.296272 0.296272 Tm\n0.796272 0.703728 0.703728 Tm\n0.000000 0.000000 0.000000 Ga\n0.500000 0.272590 0.727410 Ni\n0.500000 0.727410 0.272590 Ni\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tm",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Tm",
"density": 9.620247668353942,
"density_atomic": 0.055177989693467815,
"volume": 90.61584207356361,
"volume_molar": 10.914027121058608,
"formula_full": "Tm2 Ga1 Ni2",
"formula_reduced": "Tm2GaNi2",
"formula_anonymous": "AB2C2",
"energy": -26.582986340000005,
"energy_per_atom": -5.316597268000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.582986340000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.577000Z",
"spacegroup": 71
},
{
"id": "mp-1205280",
"created_at": "2022-09-04T14:40:55.512391Z",
"structure_string": "K2 Mg2 V10 O44\n1.0\n10.562591 0.000000 0.000000\n4.264565 9.800402 0.000000\n4.674450 1.467431 9.728939\nK Mg V O\n2 2 10 44\ndirect\n0.206138 0.719414 0.076981 K\n0.793862 0.280586 0.923019 K\n0.965059 0.698432 0.690556 Mg\n0.034941 0.301568 0.309444 Mg\n0.541278 0.601630 0.221143 V\n0.458722 0.398370 0.778857 V\n0.242611 0.653823 0.458632 V\n0.757389 0.346177 0.541368 V\n0.818213 0.586704 0.271927 V\n0.181787 0.413296 0.728073 V\n0.520758 0.642473 0.511383 V\n0.479242 0.357527 0.488617 V\n0.221740 0.690351 0.752232 V\n0.778260 0.309649 0.247768 V\n0.602540 0.502073 0.640536 O\n0.397460 0.497927 0.359464 O\n0.875311 0.459287 0.424129 O\n0.124689 0.540713 0.575871 O\n0.371249 0.522327 0.599543 O\n0.628751 0.477673 0.400457 O\n0.097143 0.578629 0.808171 O\n0.902857 0.421371 0.191829 O\n0.338130 0.561750 0.848518 O\n0.661870 0.438250 0.151482 O\n0.456860 0.689853 0.111884 O\n0.543140 0.310147 0.888116 O\n0.157976 0.735259 0.348677 O\n0.842024 0.264741 0.651323 O\n0.692464 0.668917 0.174357 O\n0.307536 0.331083 0.825643 O\n0.421145 0.712440 0.379281 O\n0.578855 0.287560 0.620719 O\n0.147074 0.765468 0.597166 O\n0.852926 0.234532 0.402834 O\n0.950047 0.656616 0.198589 O\n0.049953 0.343384 0.801411 O\n0.669192 0.702568 0.414950 O\n0.330808 0.297432 0.585050 O\n0.390384 0.752805 0.628673 O\n0.609616 0.247195 0.371327 O\n0.125548 0.808991 0.852242 O\n0.874452 0.191009 0.147758 O\n0.819230 0.623144 0.653050 O\n0.180770 0.376856 0.346950 O\n0.748564 0.592323 0.785071 O\n0.251436 0.407677 0.214929 O\n0.787677 0.631843 0.864774 O\n0.212323 0.368157 0.135226 O\n0.763933 0.882818 0.665222 O\n0.236067 0.117182 0.334778 O\n0.909806 0.986248 0.753181 O\n0.090194 0.013752 0.246819 O\n0.643700 0.920535 0.777022 O\n0.356300 0.079465 0.222978 O\n0.527682 0.002530 0.755338 O\n0.472318 0.997470 0.244662 O\n0.826551 0.006083 0.870930 O\n0.173449 0.993917 0.129070 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"K",
"Mg",
"V",
"O"
],
"chemical_system": "K-Mg-O-V",
"density": 2.209720381269612,
"density_atomic": 0.05759014332307859,
"volume": 1007.1167851523156,
"volume_molar": 10.456894899906764,
"formula_full": "K2 Mg2 V10 O44",
"formula_reduced": "KMgV5O22",
"formula_anonymous": "ABC5D22",
"energy": -387.40926235,
"energy_per_atom": -6.679470040517241,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.40926235,
"band_gap": 0.0734999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002828,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.710000Z",
"spacegroup": 2
},
{
"id": "mp-568358",
"created_at": "2022-09-04T14:40:55.518079Z",
"structure_string": "Si8 H60 C20 N4\n1.0\n13.485177 0.000000 0.000000\n0.000000 6.856818 0.000000\n0.000000 4.083331 11.017871\nSi H C N\n8 60 20 4\ndirect\n0.999246 0.770908 0.240446 Si\n0.088139 0.549932 0.508823 Si\n0.499246 0.229092 0.259554 Si\n0.588139 0.450068 0.991177 Si\n0.000754 0.229092 0.759554 Si\n0.411861 0.549932 0.008823 Si\n0.911861 0.450068 0.491177 Si\n0.500754 0.770908 0.740446 Si\n0.255736 0.540712 0.897684 H\n0.680355 0.701485 0.062964 H\n0.672633 0.093086 0.265882 H\n0.356839 0.997849 0.255935 H\n0.249799 0.361135 0.048073 H\n0.180355 0.298515 0.437036 H\n0.472239 0.697480 0.548381 H\n0.900052 0.925167 0.885401 H\n0.568564 0.152301 0.916095 H\n0.315287 0.215502 0.292034 H\n0.400052 0.074833 0.614599 H\n0.824446 0.303094 0.352537 H\n0.068564 0.847699 0.583905 H\n0.319645 0.298515 0.937036 H\n0.678934 0.125489 0.003563 H\n0.815287 0.784498 0.207966 H\n0.178934 0.874511 0.496437 H\n0.684713 0.784498 0.707966 H\n0.744264 0.459288 0.102316 H\n0.599948 0.925167 0.385401 H\n0.755736 0.459288 0.602316 H\n0.327367 0.906914 0.734118 H\n0.527761 0.302520 0.451619 H\n0.969756 0.482699 0.159150 H\n0.875020 0.994073 0.095665 H\n0.821066 0.125489 0.503563 H\n0.175554 0.696906 0.647463 H\n0.750201 0.638865 0.951927 H\n0.431436 0.847699 0.083905 H\n0.172633 0.906914 0.234118 H\n0.099948 0.074833 0.114599 H\n0.819645 0.701485 0.562964 H\n0.184713 0.215502 0.792034 H\n0.321066 0.874511 0.996437 H\n0.027761 0.697480 0.048381 H\n0.375020 0.005927 0.404335 H\n0.244264 0.540712 0.397684 H\n0.643161 0.002151 0.744065 H\n0.827367 0.093086 0.765882 H\n0.098649 0.526171 0.169350 H\n0.931436 0.152301 0.416095 H\n0.324446 0.696906 0.147463 H\n0.585708 0.922095 0.235885 H\n0.085708 0.077905 0.264115 H\n0.469756 0.517301 0.340850 H\n0.624980 0.994073 0.595665 H\n0.124980 0.005927 0.904335 H\n0.250201 0.361135 0.548073 H\n0.972239 0.302520 0.951619 H\n0.675554 0.303094 0.852537 H\n0.749799 0.638865 0.451927 H\n0.598649 0.473829 0.330650 H\n0.414292 0.077905 0.764115 H\n0.914292 0.922095 0.735885 H\n0.030244 0.517301 0.840850 H\n0.530244 0.482699 0.659150 H\n0.143161 0.997849 0.755935 H\n0.901351 0.473829 0.830650 H\n0.856839 0.002151 0.244065 H\n0.401351 0.526171 0.669350 H\n0.901576 0.024049 0.788942 C\n0.026352 0.604195 0.145817 C\n0.624836 0.899699 0.692932 C\n0.368737 0.762301 0.064009 C\n0.526352 0.395805 0.354183 C\n0.473648 0.604195 0.645817 C\n0.700840 0.574529 0.030707 C\n0.973648 0.395805 0.854183 C\n0.799160 0.574529 0.530707 C\n0.868737 0.237699 0.435991 C\n0.124836 0.100301 0.807068 C\n0.200840 0.425471 0.469293 C\n0.098424 0.975951 0.211058 C\n0.299160 0.425471 0.969293 C\n0.875164 0.899699 0.192932 C\n0.131263 0.762301 0.564009 C\n0.631263 0.237699 0.935991 C\n0.375164 0.100301 0.307068 C\n0.401576 0.975951 0.711058 C\n0.598424 0.024049 0.288942 C\n0.502738 0.623696 0.894211 N\n0.497262 0.376304 0.105789 N\n0.002738 0.376304 0.605789 N\n0.997262 0.623696 0.394211 N\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si",
"density": 0.9476502133015416,
"density_atomic": 0.0903048074118292,
"volume": 1018.7718974964421,
"volume_molar": 6.668682357669419,
"formula_full": "Si8 H60 C20 N4",
"formula_reduced": "Si2H15C5N",
"formula_anonymous": "AB2C5D15",
"energy": -492.01290475,
"energy_per_atom": -5.347966355978261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -490.56890475,
"band_gap": 4.3831,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.970000Z",
"spacegroup": 14
},
{
"id": "mp-1196099",
"created_at": "2022-09-04T14:40:55.518553Z",
"structure_string": "K12 Bi28 S16 O96\n1.0\n5.751966 14.717765 0.000000\n-5.751966 14.717765 0.000000\n0.000000 14.057738 14.884944\nK Bi S O\n12 28 16 96\ndirect\n0.802320 0.559606 0.995278 K\n0.440394 0.197680 0.504722 K\n0.197680 0.440394 0.004722 K\n0.559606 0.802320 0.495278 K\n0.123038 0.377034 0.245607 K\n0.622966 0.876962 0.254393 K\n0.876962 0.622966 0.754393 K\n0.377034 0.123038 0.745607 K\n0.040075 0.774100 0.159369 K\n0.225900 0.959925 0.340631 K\n0.959925 0.225900 0.840631 K\n0.774100 0.040075 0.659369 K\n0.131452 0.868548 0.250000 Bi\n0.868548 0.131452 0.750000 Bi\n0.624240 0.375760 0.250000 Bi\n0.375760 0.624240 0.750000 Bi\n0.296776 0.036759 0.012947 Bi\n0.963241 0.703224 0.487053 Bi\n0.703224 0.963241 0.987053 Bi\n0.036759 0.296776 0.512947 Bi\n0.260166 0.513072 0.324644 Bi\n0.486928 0.739834 0.175356 Bi\n0.739834 0.486928 0.675356 Bi\n0.513072 0.260166 0.824644 Bi\n0.538736 0.295528 0.170052 Bi\n0.704472 0.461264 0.329948 Bi\n0.461264 0.704472 0.829948 Bi\n0.295528 0.538736 0.670052 Bi\n0.415116 0.656519 0.093660 Bi\n0.343481 0.584884 0.406340 Bi\n0.584884 0.343481 0.906340 Bi\n0.656519 0.415116 0.593660 Bi\n0.909446 0.165438 0.094497 Bi\n0.834562 0.090554 0.405503 Bi\n0.090554 0.834562 0.905503 Bi\n0.165438 0.909446 0.594497 Bi\n0.764998 0.007704 0.323817 Bi\n0.992296 0.235002 0.176183 Bi\n0.235002 0.992296 0.676183 Bi\n0.007704 0.764998 0.823817 Bi\n0.387146 0.149029 0.379587 S\n0.850971 0.612854 0.120413 S\n0.612854 0.850971 0.620413 S\n0.149029 0.387146 0.879587 S\n0.355888 0.096353 0.117901 S\n0.903647 0.644112 0.382099 S\n0.644112 0.903647 0.882099 S\n0.096353 0.355888 0.617901 S\n0.295555 0.529007 0.057246 S\n0.470993 0.704445 0.442754 S\n0.704445 0.470993 0.942754 S\n0.529007 0.295555 0.557246 S\n0.777053 0.043221 0.067312 S\n0.956779 0.222947 0.432688 S\n0.222947 0.956779 0.932688 S\n0.043221 0.777053 0.567312 S\n0.442101 0.233927 0.329615 O\n0.766073 0.557899 0.170385 O\n0.557899 0.766073 0.670385 O\n0.233927 0.442101 0.829615 O\n0.494413 0.031044 0.351002 O\n0.968956 0.505587 0.148998 O\n0.505587 0.968956 0.648998 O\n0.031044 0.494413 0.851002 O\n0.349644 0.115758 0.477027 O\n0.884242 0.650356 0.022973 O\n0.650356 0.884242 0.522973 O\n0.115758 0.349644 0.977027 O\n0.270224 0.230891 0.354656 O\n0.769109 0.729776 0.145344 O\n0.729776 0.769109 0.645344 O\n0.230891 0.270224 0.854656 O\n0.294504 0.042609 0.129044 O\n0.957391 0.705496 0.370956 O\n0.705496 0.957391 0.870956 O\n0.042609 0.294504 0.629044 O\n0.245519 0.208756 0.152750 O\n0.791244 0.754481 0.347250 O\n0.754481 0.791244 0.847250 O\n0.208756 0.245519 0.652750 O\n0.448655 0.986762 0.169817 O\n0.013238 0.551345 0.330183 O\n0.551345 0.013238 0.830183 O\n0.986762 0.448655 0.669817 O\n0.427279 0.138713 0.019954 O\n0.861287 0.572721 0.480046 O\n0.572721 0.861287 0.980046 O\n0.138713 0.427279 0.519954 O\n0.153175 0.615510 0.067891 O\n0.384490 0.846825 0.432109 O\n0.846825 0.384490 0.932109 O\n0.615510 0.153175 0.567891 O\n0.350499 0.390466 0.078448 O\n0.609534 0.649501 0.421552 O\n0.649501 0.609534 0.921552 O\n0.390466 0.350499 0.578448 O\n0.314863 0.535291 0.116123 O\n0.464709 0.685137 0.383877 O\n0.685137 0.464709 0.883877 O\n0.535291 0.314863 0.616123 O\n0.371152 0.574484 0.959486 O\n0.425516 0.628848 0.540514 O\n0.628848 0.425516 0.040514 O\n0.574484 0.371152 0.459486 O\n0.680504 0.045539 0.065408 O\n0.954461 0.319496 0.434592 O\n0.319496 0.954461 0.934592 O\n0.045539 0.680504 0.565408 O\n0.913834 0.934529 0.035779 O\n0.065471 0.086166 0.464221 O\n0.086166 0.065471 0.964221 O\n0.934529 0.913834 0.535779 O\n0.742454 0.019464 0.161700 O\n0.980536 0.257546 0.338300 O\n0.257546 0.980536 0.838300 O\n0.019464 0.742454 0.661700 O\n0.762821 0.172947 0.007899 O\n0.827053 0.237179 0.492101 O\n0.237179 0.827053 0.992101 O\n0.172947 0.762821 0.507899 O\n0.406298 0.445326 0.362802 O\n0.554674 0.593702 0.137198 O\n0.593702 0.554674 0.637198 O\n0.445326 0.406298 0.862802 O\n0.234209 0.693397 0.210005 O\n0.306603 0.765791 0.289995 O\n0.765791 0.306603 0.789995 O\n0.693397 0.234209 0.710005 O\n0.336269 0.844530 0.112377 O\n0.155470 0.663731 0.387623 O\n0.663731 0.155470 0.887623 O\n0.844530 0.336269 0.612377 O\n0.944292 0.983057 0.211065 O\n0.016943 0.055708 0.288935 O\n0.055708 0.016943 0.788935 O\n0.983057 0.944292 0.711065 O\n0.694642 0.157056 0.360582 O\n0.842944 0.305358 0.139418 O\n0.305358 0.842944 0.639418 O\n0.157056 0.694642 0.860582 O\n0.454076 0.453221 0.204050 O\n0.546779 0.545924 0.295950 O\n0.545924 0.546779 0.795950 O\n0.453221 0.454076 0.704050 O\n0.698418 0.205182 0.203557 O\n0.794818 0.301582 0.296443 O\n0.301582 0.794818 0.796443 O\n0.205182 0.698418 0.703557 O\n0.094463 0.097588 0.101840 O\n0.902412 0.905537 0.398160 O\n0.905537 0.902412 0.898160 O\n0.097588 0.094463 0.601840 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"K",
"Bi",
"S",
"O"
],
"chemical_system": "Bi-K-O-S",
"density": 5.5146646751555295,
"density_atomic": 0.06031262249106532,
"volume": 2520.2021355068287,
"volume_molar": 9.984876318207052,
"formula_full": "K12 Bi28 S16 O96",
"formula_reduced": "K3Bi7(SO6)4",
"formula_anonymous": "A3B4C7D24",
"energy": -959.98986007,
"energy_per_atom": -6.315722763618421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -894.03786007,
"band_gap": 3.1703,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2587946,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.935000Z",
"spacegroup": 15
},
{
"id": "mp-1080181",
"created_at": "2022-09-04T14:40:55.522223Z",
"structure_string": "Pr4 In2 Ni4\n1.0\n7.629485 0.000000 0.000000\n0.000000 7.629485 0.000000\n0.000000 0.000000 3.820540\nPr In Ni\n4 2 4\ndirect\n0.676051 0.176051 0.500000 Pr\n0.323949 0.823949 0.500000 Pr\n0.176051 0.323949 0.500000 Pr\n0.823949 0.676051 0.500000 Pr\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.116607 0.616607 0.000000 Ni\n0.883393 0.383393 0.000000 Ni\n0.616607 0.883393 0.000000 Ni\n0.383393 0.116607 0.000000 Ni\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Pr",
"In",
"Ni"
],
"chemical_system": "In-Ni-Pr",
"density": 7.676159618376445,
"density_atomic": 0.044966056516141946,
"volume": 222.3899708974967,
"volume_molar": 13.392637083570287,
"formula_full": "Pr4 In2 Ni4",
"formula_reduced": "Pr2InNi2",
"formula_anonymous": "AB2C2",
"energy": -51.83476215,
"energy_per_atom": -5.183476215000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.83476215,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001117,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.937000Z",
"spacegroup": 127
},
{
"id": "mp-1113850",
"created_at": "2022-09-04T14:40:55.530307Z",
"structure_string": "Rb3 As1 F6\n1.0\n0.000000 4.731674 4.731674\n4.731674 0.000000 4.731674\n4.731674 4.731674 0.000000\nRb As F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 As\n0.781024 0.218976 0.218976 F\n0.218976 0.218976 0.781024 F\n0.218976 0.781024 0.781024 F\n0.218976 0.781024 0.218976 F\n0.781024 0.218976 0.781024 F\n0.781024 0.781024 0.218976 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"As",
"F"
],
"chemical_system": "As-F-Rb",
"density": 3.4901363108041736,
"density_atomic": 0.047198213302992786,
"volume": 211.8724269455749,
"volume_molar": 12.759255782290689,
"formula_full": "Rb3 As1 F6",
"formula_reduced": "Rb3AsF6",
"formula_anonymous": "AB3C6",
"energy": -46.60254619,
"energy_per_atom": -4.660254619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.83054619,
"band_gap": 4.2827,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.720000Z",
"spacegroup": 225
},
{
"id": "mp-1186728",
"created_at": "2022-09-04T14:40:55.533622Z",
"structure_string": "Pr3 Sc1\n1.0\n-2.563911 2.563911 5.128817\n2.563911 -2.563911 5.128817\n2.563911 2.563911 -5.128817\nPr Sc\n3 1\ndirect\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pr",
"Sc"
],
"chemical_system": "Pr-Sc",
"density": 5.758558097554473,
"density_atomic": 0.029660393289355134,
"volume": 134.8599784560364,
"volume_molar": 20.303644328820468,
"formula_full": "Pr3 Sc1",
"formula_reduced": "Pr3Sc",
"formula_anonymous": "AB3",
"energy": -20.47035648,
"energy_per_atom": -5.11758912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.47035648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0397085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.557000Z",
"spacegroup": 139
},
{
"id": "mp-1186891",
"created_at": "2022-09-04T14:40:55.534351Z",
"structure_string": "Rb3 Yb1\n1.0\n-3.742298 3.742298 5.462788\n3.742298 -3.742298 5.462788\n3.742298 3.742298 -5.462788\nRb Yb\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Yb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Yb"
],
"chemical_system": "Rb-Yb",
"density": 2.3302577282082293,
"density_atomic": 0.013071003118173274,
"volume": 306.020889432625,
"volume_molar": 46.072521791591605,
"formula_full": "Rb3 Yb1",
"formula_reduced": "Rb3Yb",
"formula_anonymous": "AB3",
"energy": -3.84380468,
"energy_per_atom": -0.96095117,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.84380468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0466168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.298000Z",
"spacegroup": 139
}
]
}