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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10159",
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"results": [
{
"id": "mp-585963",
"created_at": "2022-09-04T14:40:19.010472Z",
"structure_string": "Rb14 Th4 P12 Se42\n1.0\n11.826269 0.000000 0.000000\n0.692534 12.643074 0.000000\n4.090056 0.708609 16.008532\nRb Th P Se\n14 4 12 42\ndirect\n0.526349 0.996364 0.176344 Rb\n0.411706 0.835720 0.591177 Rb\n0.066951 0.169416 0.894580 Rb\n0.636582 0.291440 0.989646 Rb\n0.959459 0.984543 0.654213 Rb\n0.273659 0.508736 0.748810 Rb\n0.588294 0.164280 0.408823 Rb\n0.726341 0.491264 0.251190 Rb\n0.713401 0.306087 0.677808 Rb\n0.363418 0.708560 0.010354 Rb\n0.933049 0.830584 0.105420 Rb\n0.040541 0.015457 0.345787 Rb\n0.473651 0.003636 0.823656 Rb\n0.286599 0.693913 0.322192 Rb\n0.198838 0.362009 0.490204 Th\n0.142250 0.316455 0.149189 Th\n0.857750 0.683545 0.850811 Th\n0.801162 0.637991 0.509796 Th\n0.599475 0.656813 0.748466 P\n0.220004 0.025123 0.085444 P\n0.423048 0.220694 0.649012 P\n0.918412 0.464954 0.992280 P\n0.400525 0.343187 0.251534 P\n0.073449 0.639210 0.593130 P\n0.747282 0.847672 0.359660 P\n0.926551 0.360790 0.406870 P\n0.081588 0.535046 0.007720 P\n0.576952 0.779306 0.350988 P\n0.252718 0.152328 0.640340 P\n0.779996 0.974877 0.914556 P\n0.958618 0.500993 0.612136 Se\n0.745312 0.419388 0.462558 Se\n0.432623 0.353174 0.551951 Se\n0.268626 0.128279 0.504946 Se\n0.922098 0.285098 0.289325 Se\n0.011723 0.760768 0.508584 Se\n0.569366 0.259000 0.211920 Se\n0.599668 0.732808 0.222428 Se\n0.254688 0.580612 0.537442 Se\n0.438291 0.901843 0.387178 Se\n0.259092 0.903538 0.176918 Se\n0.406298 0.446361 0.355706 Se\n0.359726 0.431890 0.140150 Se\n0.731374 0.871721 0.495054 Se\n0.045802 0.105425 0.142473 Se\n0.430634 0.741000 0.788080 Se\n0.663641 0.834304 0.932375 Se\n0.077902 0.714902 0.710675 Se\n0.089248 0.683158 0.930615 Se\n0.121924 0.288026 0.670908 Se\n0.786591 0.047718 0.029357 Se\n0.777259 0.589408 0.027998 Se\n0.400332 0.267192 0.777572 Se\n0.954198 0.894575 0.857527 Se\n0.786044 0.987131 0.277717 Se\n0.640274 0.568110 0.859850 Se\n0.336359 0.165696 0.067625 Se\n0.222741 0.410592 0.972002 Se\n0.567377 0.646826 0.448049 Se\n0.762208 0.748687 0.692206 Se\n0.213956 0.012869 0.722283 Se\n0.041382 0.499007 0.387864 Se\n0.237792 0.251313 0.307794 Se\n0.946725 0.446896 0.856334 Se\n0.910752 0.316842 0.069385 Se\n0.561709 0.098157 0.612822 Se\n0.213409 0.952282 0.970643 Se\n0.740908 0.096462 0.823082 Se\n0.053275 0.553104 0.143666 Se\n0.593702 0.553639 0.644294 Se\n0.988277 0.239232 0.491416 Se\n0.878076 0.711974 0.329092 Se\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Th",
"P",
"Se"
],
"chemical_system": "P-Rb-Se-Th",
"density": 4.032510964587649,
"density_atomic": 0.030080188596760753,
"volume": 2393.60201377705,
"volume_molar": 20.020289236645635,
"formula_full": "Rb14 Th4 P12 Se42",
"formula_reduced": "Rb7Th2(P2Se7)3",
"formula_anonymous": "A2B6C7D21",
"energy": -333.92792872,
"energy_per_atom": -4.637887898888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -314.10392872,
"band_gap": 1.0757,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002231,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.183000Z",
"spacegroup": 2
},
{
"id": "mp-559039",
"created_at": "2022-09-04T14:41:53.964358Z",
"structure_string": "P6 H18 Pb6 C6 O18\n1.0\n6.407075 -10.333517 0.000000\n6.407075 10.333517 0.000000\n-10.259123 0.000000 6.525534\nP H Pb C O\n6 18 6 6 18\ndirect\n0.728450 0.876285 0.386896 P\n0.876285 0.386896 0.728450 P\n0.613104 0.271550 0.123715 P\n0.123715 0.613104 0.271550 P\n0.271550 0.123715 0.613104 P\n0.386896 0.728450 0.876285 P\n0.139870 0.020024 0.322155 H\n0.629375 0.970166 0.948173 H\n0.029834 0.051827 0.370625 H\n0.716646 0.729164 0.472236 H\n0.322155 0.139870 0.020024 H\n0.970166 0.948173 0.629375 H\n0.948173 0.629375 0.970166 H\n0.051827 0.370625 0.029834 H\n0.020024 0.322155 0.139870 H\n0.270836 0.527764 0.283354 H\n0.283354 0.270836 0.527764 H\n0.677845 0.860130 0.979976 H\n0.472236 0.716646 0.729164 H\n0.860130 0.979976 0.677845 H\n0.729164 0.472236 0.716646 H\n0.979976 0.677845 0.860130 H\n0.527764 0.283354 0.270836 H\n0.370625 0.029834 0.051827 H\n0.416833 0.893285 0.256599 Pb\n0.256599 0.416833 0.893285 Pb\n0.893285 0.256599 0.416833 Pb\n0.106715 0.743401 0.583167 Pb\n0.743401 0.583167 0.106715 Pb\n0.583167 0.106715 0.743401 Pb\n0.115292 0.441249 0.171287 C\n0.558751 0.828713 0.884708 C\n0.171287 0.115292 0.441249 C\n0.441249 0.171287 0.115292 C\n0.884708 0.558751 0.828713 C\n0.828713 0.884708 0.558751 C\n0.299954 0.533967 0.793462 O\n0.793462 0.299954 0.533967 O\n0.489717 0.101319 0.906285 O\n0.203416 0.654873 0.714792 O\n0.906285 0.489717 0.101319 O\n0.345127 0.285208 0.796584 O\n0.101319 0.906285 0.489717 O\n0.654873 0.714792 0.203416 O\n0.285208 0.796584 0.345127 O\n0.093715 0.510283 0.898681 O\n0.206538 0.700046 0.466033 O\n0.714792 0.203416 0.654873 O\n0.510283 0.898681 0.093715 O\n0.466033 0.206538 0.700046 O\n0.533967 0.793462 0.299954 O\n0.700046 0.466033 0.206538 O\n0.796584 0.345127 0.285208 O\n0.898681 0.093715 0.510283 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"P",
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-P-Pb",
"density": 3.473046859505793,
"density_atomic": 0.06249420407600293,
"volume": 864.0801302842001,
"volume_molar": 9.636318837945542,
"formula_full": "P6 H18 Pb6 C6 O18",
"formula_reduced": "PH3PbCO3",
"formula_anonymous": "ABCD3E3",
"energy": -333.94080113,
"energy_per_atom": -6.184088909814815,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -321.57480113,
"band_gap": 4.0996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.425000Z",
"spacegroup": 148
},
{
"id": "mp-1221926",
"created_at": "2022-09-04T14:42:28.783386Z",
"structure_string": "Mn1 Nb8 Fe3 O24\n1.0\n5.880213 0.000000 0.000000\n0.000000 5.132622 0.000000\n0.000000 0.029931 14.530461\nMn Nb Fe O\n1 8 3 24\ndirect\n0.827455 0.500000 0.500000 Mn\n0.318513 0.502502 0.661771 Nb\n0.181060 0.001610 0.839693 Nb\n0.181060 0.998390 0.160307 Nb\n0.318513 0.497498 0.338229 Nb\n0.681479 0.995791 0.337714 Nb\n0.819429 0.497269 0.160713 Nb\n0.819429 0.502731 0.839287 Nb\n0.681479 0.004209 0.662286 Nb\n0.336537 0.500000 0.000000 Fe\n0.170009 0.000000 0.500000 Fe\n0.665751 0.000000 0.000000 Fe\n0.102881 0.678877 0.902564 O\n0.398071 0.183118 0.597165 O\n0.398071 0.816882 0.402835 O\n0.102881 0.321123 0.097436 O\n0.893788 0.821224 0.097115 O\n0.601389 0.316229 0.401039 O\n0.601389 0.683771 0.598961 O\n0.893788 0.178776 0.902885 O\n0.126778 0.669156 0.244052 O\n0.371967 0.166815 0.254123 O\n0.371967 0.833185 0.745877 O\n0.126778 0.330844 0.755948 O\n0.873421 0.832443 0.755922 O\n0.627054 0.332670 0.744713 O\n0.627054 0.667330 0.255287 O\n0.873421 0.167557 0.244078 O\n0.120530 0.655261 0.580682 O\n0.381053 0.158661 0.920001 O\n0.381053 0.841339 0.079999 O\n0.120530 0.344739 0.419318 O\n0.883795 0.849831 0.419191 O\n0.618917 0.346093 0.080617 O\n0.618917 0.653907 0.919383 O\n0.883795 0.150169 0.580809 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mn",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-Nb-O",
"density": 5.110668710275774,
"density_atomic": 0.08209009695438284,
"volume": 438.54254454109207,
"volume_molar": 7.336013701319517,
"formula_full": "Mn1 Nb8 Fe3 O24",
"formula_reduced": "MnNb8(FeO8)3",
"formula_anonymous": "AB3C8D24",
"energy": -333.94206033,
"energy_per_atom": -9.2761683425,
"energy_above_hull": null,
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"energy_uncorrected": -309.01806033,
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"is_magnetic": true,
"total_magnetization": 17.0000053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.873000Z",
"spacegroup": 3
},
{
"id": "mp-735543",
"created_at": "2022-09-04T14:46:41.791102Z",
"structure_string": "Mn4 H24 S4 O24\n1.0\n5.844389 0.000000 0.000000\n0.000000 9.821966 0.000000\n0.000000 0.000000 9.956108\nMn H S O\n4 24 4 24\ndirect\n0.767975 0.175945 0.793995 Mn\n0.232025 0.675945 0.706005 Mn\n0.732025 0.824055 0.293995 Mn\n0.267975 0.324055 0.206005 Mn\n0.479476 0.394198 0.635646 H\n0.520524 0.894198 0.864354 H\n0.020524 0.605802 0.135646 H\n0.979476 0.105802 0.364354 H\n0.692310 0.308488 0.607720 H\n0.307690 0.808488 0.892280 H\n0.807690 0.691512 0.107720 H\n0.192310 0.191512 0.392280 H\n0.984288 0.396306 0.630456 H\n0.015712 0.896306 0.869544 H\n0.515712 0.603694 0.130456 H\n0.484288 0.103694 0.369544 H\n0.999776 0.260280 0.539049 H\n0.000224 0.760280 0.960951 H\n0.500224 0.739720 0.039049 H\n0.499776 0.239720 0.460951 H\n0.888781 0.971249 0.599621 H\n0.111219 0.471249 0.900379 H\n0.611219 0.028751 0.099621 H\n0.388781 0.528751 0.400379 H\n0.618999 0.973557 0.601187 H\n0.381001 0.473557 0.898813 H\n0.881001 0.026443 0.101187 H\n0.118999 0.526443 0.398813 H\n0.263500 0.160168 0.934257 S\n0.736500 0.660168 0.565743 S\n0.236500 0.839832 0.434257 S\n0.763500 0.339832 0.065743 S\n0.764306 0.358707 0.911227 O\n0.235694 0.858707 0.588773 O\n0.735694 0.641293 0.411227 O\n0.264306 0.141293 0.088773 O\n0.054096 0.073298 0.886981 O\n0.945904 0.573298 0.613019 O\n0.445904 0.926702 0.386981 O\n0.554096 0.426702 0.113019 O\n0.480197 0.081093 0.888416 O\n0.519803 0.581094 0.611584 O\n0.019803 0.918906 0.388416 O\n0.980197 0.418907 0.111584 O\n0.524078 0.297779 0.622910 O\n0.475922 0.797779 0.877090 O\n0.975922 0.702221 0.122910 O\n0.024078 0.202221 0.377090 O\n0.971334 0.295072 0.632393 O\n0.028666 0.795072 0.867607 O\n0.528666 0.704928 0.132393 O\n0.471334 0.204928 0.367607 O\n0.755890 0.018227 0.637664 O\n0.244110 0.518227 0.862336 O\n0.744110 0.981773 0.137664 O\n0.255890 0.481773 0.362336 O\n",
"nsites": 56,
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"elements": [
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"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.197110673280903,
"density_atomic": 0.09798529103009337,
"volume": 571.5143508917191,
"volume_molar": 6.145964048982078,
"formula_full": "Mn4 H24 S4 O24",
"formula_reduced": "MnH6SO6",
"formula_anonymous": "ABC6D6",
"energy": -333.95384799000004,
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"updated_at": "2021-11-28T01:37:47.147000Z",
"spacegroup": 19
},
{
"id": "mp-759735",
"created_at": "2022-09-04T14:42:45.739672Z",
"structure_string": "Li4 Bi2 P10 O30\n1.0\n5.976643 3.871289 0.000000\n-5.976643 3.871289 0.000000\n0.000000 0.809656 13.383450\nLi Bi P O\n4 2 10 30\ndirect\n0.685555 0.282467 0.723258 Li\n0.282467 0.685555 0.223258 Li\n0.236786 0.277923 0.595786 Li\n0.277923 0.236786 0.095786 Li\n0.107686 0.878705 0.760071 Bi\n0.878705 0.107686 0.260071 Bi\n0.371670 0.974551 0.503600 P\n0.730602 0.599919 0.564043 P\n0.587374 0.847166 0.849265 P\n0.974551 0.371670 0.003600 P\n0.599919 0.730602 0.064043 P\n0.847166 0.587374 0.349265 P\n0.820630 0.066127 0.528214 P\n0.066127 0.820630 0.028214 P\n0.238517 0.440830 0.818203 P\n0.440830 0.238517 0.318203 P\n0.811518 0.908078 0.823048 O\n0.908078 0.811518 0.323048 O\n0.849474 0.599822 0.655564 O\n0.599822 0.849474 0.155564 O\n0.753672 0.824328 0.530012 O\n0.824328 0.753672 0.030012 O\n0.546953 0.846759 0.968324 O\n0.846759 0.546953 0.468324 O\n0.492318 0.973388 0.793858 O\n0.973388 0.492318 0.293858 O\n0.783767 0.331605 0.952098 O\n0.331605 0.783767 0.452098 O\n0.155679 0.919366 0.926678 O\n0.509414 0.457955 0.573797 O\n0.919366 0.155679 0.426678 O\n0.473364 0.604248 0.827971 O\n0.457955 0.509414 0.073797 O\n0.604248 0.473364 0.327971 O\n0.939588 0.163422 0.616210 O\n0.163422 0.939588 0.116210 O\n0.604172 0.083766 0.542942 O\n0.083766 0.604172 0.042942 O\n0.114825 0.552359 0.777384 O\n0.552359 0.114825 0.277384 O\n0.158009 0.359491 0.930453 O\n0.359491 0.158009 0.430453 O\n0.252994 0.267560 0.761435 O\n0.267560 0.252994 0.261435 O\n0.242634 0.987744 0.593587 O\n0.987744 0.242634 0.093587 O\n",
"nsites": 46,
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"elements": [
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"Bi",
"P",
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],
"chemical_system": "Bi-Li-O-P",
"density": 3.312541474954778,
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"volume": 619.31412467854,
"volume_molar": 8.10781920319643,
"formula_full": "Li4 Bi2 P10 O30",
"formula_reduced": "Li2Bi(PO3)5",
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"energy": -333.95426301000003,
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"spacegroup": 9
},
{
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{
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}