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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11452",
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"results": [
{
"id": "mp-1234878",
"created_at": "2022-09-04T14:47:10.360530Z",
"structure_string": "Ca1 Mn4 Co2 O12\n1.0\n5.023846 0.050789 0.391688\n2.533700 4.449174 0.090683\n0.820255 -0.268730 10.744591\nCa Mn Co O\n1 4 2 12\ndirect\n0.849179 0.738422 0.250262 Ca\n0.298880 0.343496 0.986966 Mn\n0.359546 0.821736 0.510635 Mn\n0.693926 0.150282 0.510437 Mn\n0.637708 0.673471 0.986360 Mn\n0.970259 0.007082 0.982731 Co\n0.025837 0.482818 0.527783 Co\n0.988443 0.147294 0.603078 O\n0.927128 0.387256 0.091070 O\n0.005733 0.635548 0.893031 O\n0.335164 0.002157 0.900022 O\n0.059078 0.816909 0.414354 O\n0.419144 0.116584 0.411044 O\n0.331981 0.499023 0.601038 O\n0.256455 0.689941 0.081854 O\n0.605680 0.015506 0.081104 O\n0.669569 0.334818 0.900055 O\n0.731393 0.478439 0.416745 O\n0.634896 0.852968 0.604902 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Co",
"O"
],
"chemical_system": "Ca-Co-Mn-O",
"density": 3.9879893156112662,
"density_atomic": 0.08009776052332616,
"volume": 237.2101276722562,
"volume_molar": 7.518488308104726,
"formula_full": "Ca1 Mn4 Co2 O12",
"formula_reduced": "CaMn4(CoO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -145.92609505,
"energy_per_atom": -7.680320792105262,
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"band_gap": 0.4937,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.271000Z",
"spacegroup": 1
},
{
"id": "mp-1224521",
"created_at": "2022-09-04T14:47:06.454401Z",
"structure_string": "Ho12 Si5 S28\n1.0\n9.767736 0.000000 0.000000\n4.883127 10.197890 0.000000\n4.883613 3.793268 9.471078\nHo Si S\n12 5 28\ndirect\n0.770531 0.570989 0.795242 Ho\n0.783449 0.041614 0.306366 Ho\n0.349115 0.802249 0.066640 Ho\n0.364557 0.318356 0.544232 Ho\n0.867473 0.759958 0.024543 Ho\n0.865999 0.271646 0.496902 Ho\n0.217701 0.462352 0.191550 Ho\n0.227136 0.936103 0.695355 Ho\n0.632285 0.190201 0.949044 Ho\n0.653724 0.699738 0.429570 Ho\n0.139425 0.234634 0.992734 Ho\n0.129790 0.743341 0.473919 Ho\n0.665641 0.419934 0.245002 Si\n0.667379 0.921341 0.747590 Si\n0.332966 0.501856 0.832422 Si\n0.333641 0.000080 0.332566 Si\n0.999518 0.274304 0.725889 Si\n0.583009 0.460479 0.435547 S\n0.577689 0.960512 0.938112 S\n0.894353 0.268878 0.244940 S\n0.898765 0.776908 0.754351 S\n0.528900 0.296358 0.274529 S\n0.515499 0.807901 0.783600 S\n0.419194 0.310952 0.791992 S\n0.421407 0.810801 0.292065 S\n0.102993 0.498020 0.977740 S\n0.102709 0.997743 0.479924 S\n0.478587 0.469051 0.949744 S\n0.475288 0.970129 0.451608 S\n0.667340 0.604082 0.061280 S\n0.666217 0.105247 0.562815 S\n0.327901 0.190986 0.153904 S\n0.338729 0.680029 0.642305 S\n0.762875 0.430266 0.657765 S\n0.742702 0.946750 0.152564 S\n0.088026 0.461246 0.688035 S\n0.099706 0.975580 0.182266 S\n0.158457 0.768057 0.974337 S\n0.148818 0.267696 0.494862 S\n0.258759 0.592243 0.309744 S\n0.228933 0.120236 0.789344 S\n0.903439 0.561278 0.277911 S\n0.909753 0.095211 0.764908 S\n0.860481 0.280378 0.948820 S\n0.839143 0.770488 0.489222 S\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Ho",
"Si",
"S"
],
"chemical_system": "Ho-S-Si",
"density": 5.311044815946631,
"density_atomic": 0.04769895497213957,
"volume": 943.4168951140334,
"volume_molar": 12.625309639419703,
"formula_full": "Ho12 Si5 S28",
"formula_reduced": "Ho12Si5S28",
"formula_anonymous": "A5B12C28",
"energy": -282.98614487,
"energy_per_atom": -6.288580997111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -268.90214487,
"band_gap": 1.7024,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.932000Z",
"spacegroup": 1
},
{
"id": "mp-1227885",
"created_at": "2022-09-04T14:47:06.587837Z",
"structure_string": "Ca4 Mg2 Fe2 C8 O24\n1.0\n4.593688 6.122764 -1.473232\n-5.165678 5.711818 -1.548374\n-0.064960 -0.336925 7.838297\nCa Mg Fe C O\n4 2 2 8 24\ndirect\n0.247321 0.999497 0.746670 Ca\n0.747154 0.499560 0.746584 Ca\n0.752415 0.000411 0.253225 Ca\n0.252468 0.500404 0.253261 Ca\n0.248316 0.001805 0.248206 Mg\n0.748368 0.501702 0.248176 Mg\n0.251781 0.498023 0.752124 Fe\n0.751898 0.998033 0.752190 Fe\n0.491883 0.746100 0.008414 C\n0.992115 0.246474 0.008679 C\n0.507411 0.255303 0.995733 C\n0.007073 0.755901 0.995019 C\n0.504526 0.758208 0.490925 C\n0.004726 0.258518 0.491415 C\n0.496267 0.239562 0.505286 C\n0.995975 0.740101 0.504524 C\n0.519913 0.383227 0.132585 O\n0.019671 0.883605 0.131924 O\n0.480589 0.622919 0.866408 O\n0.981591 0.123681 0.866536 O\n0.628345 0.617816 0.474682 O\n0.128534 0.118241 0.474948 O\n0.374580 0.381775 0.517627 O\n0.873664 0.881817 0.516692 O\n0.366204 0.885050 0.020766 O\n0.866271 0.385360 0.020825 O\n0.632184 0.115497 0.987860 O\n0.131229 0.615618 0.986991 O\n0.362587 0.775342 0.367418 O\n0.862167 0.275590 0.368799 O\n0.638652 0.226401 0.629495 O\n0.138428 0.727526 0.628475 O\n0.518612 0.878340 0.634788 O\n0.019444 0.379044 0.635154 O\n0.479703 0.114722 0.366355 O\n0.979528 0.614890 0.365729 O\n0.632422 0.731599 0.133676 O\n0.132022 0.231972 0.134823 O\n0.367146 0.264613 0.868983 O\n0.866813 0.765751 0.868029 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Fe",
"C",
"O"
],
"chemical_system": "C-Ca-Fe-Mg-O",
"density": 2.963257879787077,
"density_atomic": 0.08914964653397918,
"volume": 448.68377559695756,
"volume_molar": 6.7550921334328295,
"formula_full": "Ca4 Mg2 Fe2 C8 O24",
"formula_reduced": "Ca2MgFe(CO3)4",
"formula_anonymous": "ABC2D4E12",
"energy": -316.93654375,
"energy_per_atom": -7.92341359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -295.93654375,
"band_gap": 3.8774,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.475000Z",
"spacegroup": 1
},
{
"id": "mp-778303",
"created_at": "2022-09-04T14:47:06.579639Z",
"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n8.661833 0.000000 0.000000\n-4.237099 7.615522 0.000000\n-4.179530 -2.587870 7.212434\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.371516 0.111411 0.704705 Li\n0.611646 0.648834 0.676365 Li\n0.371508 0.260908 0.204979 Li\n0.015686 0.637265 0.745412 Li\n0.016314 0.379507 0.247506 Li\n0.614963 0.963966 0.176377 Li\n0.789520 0.146958 0.856375 Mn\n0.196461 0.351063 0.638423 Mn\n0.791762 0.643957 0.360009 V\n0.204328 0.847209 0.142376 V\n0.719806 0.470508 0.954735 P\n0.717732 0.249496 0.454773 P\n0.001324 0.048100 0.258102 P\n0.278732 0.750776 0.539562 P\n0.003367 0.954698 0.756127 P\n0.277422 0.525272 0.039207 P\n0.682123 0.273707 0.918213 O\n0.905218 0.620107 0.943726 O\n0.764354 0.250014 0.645452 O\n0.902587 0.282376 0.439107 O\n0.517029 0.448386 0.793572 O\n0.833146 0.075065 0.108274 O\n0.516102 0.065801 0.292784 O\n0.872970 0.992613 0.807094 O\n0.128939 0.104206 0.696672 O\n0.676046 0.403542 0.415329 O\n0.829637 0.757430 0.601371 O\n0.215709 0.477813 0.837325 O\n0.764667 0.516932 0.146651 O\n0.178911 0.235962 0.428335 O\n0.333875 0.607130 0.582939 O\n0.877574 0.885064 0.308550 O\n0.129973 0.022284 0.197101 O\n0.465295 0.948362 0.682844 O\n0.171676 0.938805 0.921308 O\n0.468499 0.522375 0.181606 O\n0.086986 0.705925 0.550399 O\n0.215147 0.738442 0.339071 O\n0.090223 0.381788 0.052489 O\n0.329228 0.724941 0.083667 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.873298006136473,
"density_atomic": 0.08407534458616601,
"volume": 475.7637354552301,
"volume_molar": 7.162790458536996,
"formula_full": "Li6 Mn2 V2 P6 O24",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -303.98472124,
"energy_per_atom": -7.599618031,
"energy_above_hull": null,
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"energy_uncorrected": -280.76072124,
"band_gap": 0.6305000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.435000Z",
"spacegroup": 1
},
{
"id": "mp-625909",
"created_at": "2022-09-04T14:47:06.597106Z",
"structure_string": "Ba2 H8 O12\n1.0\n6.121705 0.000000 0.000000\n-0.471171 6.163297 0.000000\n-0.350969 -0.674442 6.588884\nBa H O\n2 8 12\ndirect\n0.163731 0.814311 0.256695 Ba\n0.875187 0.221566 0.809380 Ba\n0.900346 0.674550 0.723725 H\n0.664542 0.056927 0.235483 H\n0.647077 0.746044 0.989049 H\n0.502893 0.070250 0.528121 H\n0.368200 0.279019 0.088650 H\n0.706533 0.691841 0.450673 H\n0.050359 0.367069 0.372348 H\n0.346670 0.948875 0.805734 H\n0.937577 0.769183 0.874870 O\n0.249790 0.001871 0.679893 O\n0.071360 0.236124 0.183847 O\n0.758602 0.997888 0.387376 O\n0.782764 0.649690 0.997582 O\n0.407414 0.165080 0.606424 O\n0.239610 0.373514 0.087707 O\n0.601365 0.808521 0.415562 O\n0.844893 0.540986 0.552711 O\n0.558591 0.106957 0.089012 O\n0.068712 0.478975 0.507945 O\n0.473990 0.895177 0.972424 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 3.170884443164353,
"density_atomic": 0.08849634321298029,
"volume": 248.59784259168268,
"volume_molar": 6.804960003270165,
"formula_full": "Ba2 H8 O12",
"formula_reduced": "Ba(H2O3)2",
"formula_anonymous": "AB4C6",
"energy": -118.90417652,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:53.145000Z",
"spacegroup": 1
},
{
"id": "mp-752964",
"created_at": "2022-09-04T14:47:06.677340Z",
"structure_string": "Li4 Fe3 Ni2 O10\n1.0\n5.099813 -0.064509 0.022313\n-0.837206 5.029390 -0.001351\n-2.494189 2.112061 7.025080\nLi Fe Ni O\n4 3 2 10\ndirect\n0.224987 0.487165 0.428739 Li\n0.503597 0.980334 0.508729 Li\n0.796817 0.510658 0.589247 Li\n0.618331 0.486741 0.225517 Li\n0.999873 0.500081 0.993487 Fe\n0.306734 0.997609 0.114010 Fe\n0.680506 0.997784 0.885523 Fe\n0.099916 0.007699 0.692413 Ni\n0.898077 0.000483 0.305803 Ni\n0.032249 0.236408 0.854335 O\n0.116696 0.794838 0.532079 O\n0.324862 0.786581 0.935688 O\n0.235015 0.258085 0.228856 O\n0.431921 0.211384 0.658265 O\n0.548048 0.762765 0.338482 O\n0.789509 0.768516 0.755136 O\n0.676666 0.223144 0.070941 O\n0.879069 0.228122 0.466314 O\n0.946196 0.754864 0.137358 O\n",
"nsites": 19,
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"elements": [
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"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.359089495206928,
"density_atomic": 0.10551962663906096,
"volume": 180.0612891191432,
"volume_molar": 5.707128571065983,
"formula_full": "Li4 Fe3 Ni2 O10",
"formula_reduced": "Li4Fe3(NiO5)2",
"formula_anonymous": "A2B3C4D10",
"energy": -124.71510773999998,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:51.940000Z",
"spacegroup": 1
},
{
"id": "mp-1218515",
"created_at": "2022-09-04T14:47:06.718550Z",
"structure_string": "Sr1 Ca3 La2 Sb2 O12\n1.0\n5.782252 0.009141 -0.005338\n0.009453 5.947908 0.005429\n-0.017949 0.007570 8.300229\nSr Ca La Sb O\n1 3 2 2 12\ndirect\n0.487661 0.547738 0.251188 Sr\n0.991308 0.952982 0.752884 Ca\n0.000583 0.503387 0.501656 Ca\n0.500938 0.995319 0.997688 Ca\n0.512267 0.445987 0.750289 La\n0.014080 0.051869 0.249800 La\n0.499366 0.999198 0.503337 Sb\n0.000455 0.500448 0.997264 Sb\n0.168443 0.788465 0.056575 O\n0.669518 0.711567 0.559421 O\n0.822304 0.217545 0.938282 O\n0.318056 0.279302 0.447322 O\n0.611223 0.970647 0.271192 O\n0.110791 0.547220 0.768464 O\n0.389759 0.040233 0.732135 O\n0.909478 0.456325 0.230448 O\n0.215188 0.821200 0.444686 O\n0.715072 0.678042 0.944069 O\n0.782177 0.181295 0.558130 O\n0.281333 0.311230 0.045171 O\n",
"nsites": 20,
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"elements": [
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"Ca",
"La",
"Sb",
"O"
],
"chemical_system": "Ca-La-O-Sb-Sr",
"density": 5.3585035397934035,
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"volume": 285.4624641362601,
"volume_molar": 8.59547570362505,
"formula_full": "Sr1 Ca3 La2 Sb2 O12",
"formula_reduced": "SrCa3La2(SbO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -147.12807486,
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"spacegroup": 1
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{
"id": "mp-695743",
"created_at": "2022-09-04T14:47:06.726462Z",
"structure_string": "N8 Cl4\n1.0\n2.294258 11.030915 0.000000\n-2.294258 11.030915 0.000000\n0.000000 11.033068 6.838305\nN Cl\n8 4\ndirect\n0.360646 0.376789 0.301003 N\n0.627626 0.643971 0.689052 N\n0.420324 0.931117 0.188065 N\n0.073013 0.584544 0.808943 N\n0.196608 0.561744 0.346069 N\n0.441489 0.804711 0.654199 N\n0.301723 0.148775 0.147682 N\n0.846280 0.706418 0.849035 N\n0.707293 0.213576 0.427910 Cl\n0.790290 0.283440 0.581268 Cl\n0.887160 0.877050 0.081156 Cl\n0.112996 0.121045 0.919996 Cl\n",
"nsites": 12,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-N",
"density": 1.2179254276049294,
"density_atomic": 0.0346696127214781,
"volume": 346.12443168613487,
"volume_molar": 17.370083734074235,
"formula_full": "N8 Cl4",
"formula_reduced": "N2Cl",
"formula_anonymous": "AB2",
"energy": -70.20894801,
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"updated_at": "2021-11-28T01:37:53.465000Z",
"spacegroup": 1
},
{
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},
{
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{
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"structure_string": "Fe32 O48\n1.0\n8.639795 -0.342132 -0.131155\n-0.294536 10.931070 0.084360\n-0.175761 0.040599 10.373434\nFe O\n32 48\ndirect\n0.636972 0.931437 0.049516 Fe\n0.300622 0.928260 0.528641 Fe\n0.942643 0.759602 0.595005 Fe\n0.536794 0.176069 0.544655 Fe\n0.678006 0.383225 0.232541 Fe\n0.287540 0.425156 0.569575 Fe\n0.417335 0.193520 0.791810 Fe\n0.616648 0.596651 0.049378 Fe\n0.068027 0.048330 0.664294 Fe\n0.347859 0.426247 0.902265 Fe\n0.925837 0.081796 0.072849 Fe\n0.724159 0.993458 0.805239 Fe\n0.637997 0.538792 0.785618 Fe\n0.171499 0.191223 0.365534 Fe\n0.302003 0.477483 0.244202 Fe\n0.301510 0.967898 0.919290 Fe\n0.229822 0.206894 0.031446 Fe\n0.687311 0.472790 0.534432 Fe\n0.416021 0.682684 0.498797 Fe\n0.016793 0.437914 0.066951 Fe\n0.804863 0.797880 0.274359 Fe\n0.001290 0.507224 0.418795 Fe\n0.128282 0.703033 0.284409 Fe\n0.467328 0.094408 0.270075 Fe\n0.761103 0.291307 0.938069 Fe\n0.238716 0.664471 0.856176 Fe\n0.949347 0.755524 0.972566 Fe\n0.898648 0.261520 0.638687 Fe\n0.835660 0.068562 0.360887 Fe\n0.448780 0.786159 0.241977 Fe\n0.003147 0.511851 0.741767 Fe\n0.657322 0.883338 0.523386 Fe\n0.710095 0.298840 0.546281 O\n0.862819 0.368642 0.788484 O\n0.498594 0.537161 0.589782 O\n0.973530 0.265476 0.026866 O\n0.781306 0.475680 0.371453 O\n0.788651 0.972807 0.197187 O\n0.341951 0.086920 0.439282 O\n0.273144 0.040818 0.739514 O\n0.302332 0.657988 0.185447 O\n0.242432 0.494122 0.748673 O\n0.633228 0.217382 0.267080 O\n0.727416 0.114722 0.972533 O\n0.442275 0.597612 0.918652 O\n0.014304 0.153311 0.512538 O\n0.231976 0.271649 0.860694 O\n0.903264 0.112355 0.747050 O\n0.410749 0.130482 0.972611 O\n0.248060 0.395122 0.073820 O\n0.813202 0.583121 0.644132 O\n0.585525 0.107650 0.710275 O\n0.289414 0.815497 0.377306 O\n0.064507 0.502184 0.241032 O\n0.630646 0.044621 0.444824 O\n0.244850 0.572031 0.443292 O\n0.969937 0.755022 0.163268 O\n0.784446 0.863174 0.675828 O\n0.097298 0.898087 0.580896 O\n0.388199 0.278985 0.623176 O\n0.088356 0.682465 0.708310 O\n0.517366 0.914036 0.892849 O\n0.775814 0.430338 0.071697 O\n0.273772 0.352033 0.385889 O\n0.554071 0.364981 0.865657 O\n0.854043 0.896584 0.426240 O\n0.122634 0.047373 0.006326 O\n0.839747 0.906942 0.951702 O\n0.988785 0.150107 0.257776 O\n0.059112 0.567329 0.936297 O\n0.290498 0.174417 0.205964 O\n0.594652 0.746564 0.392242 O\n0.458986 0.948392 0.168549 O\n0.968592 0.683566 0.419326 O\n0.037311 0.408176 0.574272 O\n0.453568 0.827582 0.603152 O\n0.633843 0.755104 0.137550 O\n0.521004 0.493335 0.194427 O\n0.174106 0.810404 0.930315 O\n0.765754 0.645949 0.923239 O\n",
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{
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}