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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11482",
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"results": [
{
"id": "mp-676191",
"created_at": "2022-09-04T14:46:34.308338Z",
"structure_string": "Sc11 Nb3 O24\n1.0\n7.945444 0.000000 0.000000\n2.460841 7.577650 0.000000\n2.471656 1.830831 7.367234\nSc Nb O\n11 3 24\ndirect\n0.393786 0.927260 0.219166 Sc\n0.713079 0.895966 0.431563 Sc\n0.419411 0.719037 0.897517 Sc\n0.069702 0.789758 0.603194 Sc\n0.895264 0.426075 0.707948 Sc\n0.218264 0.392644 0.931621 Sc\n0.105647 0.573349 0.286347 Sc\n0.928788 0.210464 0.398771 Sc\n0.572202 0.280053 0.104191 Sc\n0.286109 0.102945 0.571720 Sc\n0.605590 0.078879 0.779102 Sc\n0.000812 0.006614 0.996720 Nb\n0.494297 0.504494 0.508070 Nb\n0.784028 0.602257 0.073102 Nb\n0.134596 0.912044 0.773052 O\n0.590454 0.725993 0.361592 O\n0.507916 0.911523 0.675599 O\n0.228895 0.864838 0.086087 O\n0.829502 0.992494 0.588170 O\n0.913477 0.670094 0.508948 O\n0.598947 0.822334 0.997153 O\n0.675019 0.510642 0.915382 O\n0.272844 0.632696 0.413925 O\n0.981231 0.592560 0.841579 O\n0.910644 0.765262 0.124471 O\n0.644764 0.424991 0.257876 O\n0.365324 0.586632 0.729801 O\n0.084992 0.231725 0.865509 O\n0.001166 0.414730 0.170061 O\n0.726908 0.364120 0.585826 O\n0.328510 0.489768 0.087070 O\n0.411740 0.167635 0.006292 O\n0.088029 0.328526 0.490179 O\n0.171042 0.005189 0.413264 O\n0.770948 0.134918 0.913016 O\n0.492768 0.087375 0.329788 O\n0.415759 0.273018 0.627851 O\n0.867545 0.081099 0.228478 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Sc",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sc",
"density": 4.332192692329987,
"density_atomic": 0.08566953690655352,
"volume": 443.56490500759423,
"volume_molar": 7.029500774083582,
"formula_full": "Sc11 Nb3 O24",
"formula_reduced": "Sc11Nb3O24",
"formula_anonymous": "A3B11C24",
"energy": -359.87908475,
"energy_per_atom": -9.470502230263158,
"energy_above_hull": null,
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"energy_uncorrected": -343.39108475,
"band_gap": 3.0254000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.274000Z",
"spacegroup": 1
},
{
"id": "mp-1233953",
"created_at": "2022-09-04T14:46:34.691340Z",
"structure_string": "Rb4 Mg1 Se4 O14\n1.0\n6.913651 3.803507 -0.114580\n7.219202 -4.330572 -0.197189\n-0.375155 -0.068342 -8.179318\nRb Mg Se O\n4 1 4 14\ndirect\n0.169736 0.497458 0.352383 Rb\n0.491754 0.791574 0.173220 Rb\n0.800346 0.402021 0.639611 Rb\n0.475889 0.256827 0.946824 Rb\n0.693719 0.910812 0.668875 Mg\n0.727267 0.060370 0.390065 Se\n0.919624 0.315916 0.107459 Se\n0.299522 0.898515 0.626652 Se\n0.098084 0.722982 0.857479 Se\n0.638099 0.153428 0.586855 O\n0.721688 0.412656 0.978248 O\n0.362501 0.725486 0.501102 O\n0.226666 0.664904 0.028350 O\n0.524892 0.139660 0.268996 O\n0.843935 0.422201 0.289523 O\n0.491931 0.857367 0.751655 O\n0.167828 0.562260 0.718366 O\n0.779455 0.835469 0.444215 O\n0.088928 0.362028 0.037561 O\n0.190243 0.106064 0.550897 O\n0.854265 0.837938 0.877175 O\n0.009952 0.090167 0.122628 O\n0.115342 0.915563 0.765193 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Se",
"O"
],
"chemical_system": "Mg-O-Rb-Se",
"density": 3.201593102786082,
"density_atomic": 0.048945518961467475,
"volume": 469.9102285156447,
"volume_molar": 12.30376322036947,
"formula_full": "Rb4 Mg1 Se4 O14",
"formula_reduced": "Rb4Mg(Se2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -126.76464747,
"energy_per_atom": -5.511506411739131,
"energy_above_hull": null,
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"energy_uncorrected": -117.14664747,
"band_gap": 1.2729,
"is_gap_direct": true,
"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.855000Z",
"spacegroup": 1
},
{
"id": "mp-675130",
"created_at": "2022-09-04T14:46:34.671438Z",
"structure_string": "Tb24 Pb4 Se40\n1.0\n7.196883 -0.006678 -2.545654\n-3.599930 6.228351 -2.533362\n-0.000576 0.073738 38.182346\nTb Pb Se\n24 4 40\ndirect\n0.132360 0.757721 0.977871 Tb\n0.118095 0.752833 0.775029 Tb\n0.253275 0.625080 0.874131 Tb\n0.373740 0.246137 0.925773 Tb\n0.096436 0.736696 0.569364 Tb\n0.251751 0.622874 0.672943 Tb\n0.371476 0.243538 0.724622 Tb\n0.627019 0.375168 0.850066 Tb\n0.131604 0.752316 0.374302 Tb\n0.248919 0.608086 0.472091 Tb\n0.373186 0.249953 0.523785 Tb\n0.750910 0.876353 0.623762 Tb\n0.623524 0.372389 0.648843 Tb\n0.119417 0.747375 0.174097 Tb\n0.257969 0.630994 0.275299 Tb\n0.387065 0.253813 0.329148 Tb\n0.740443 0.884465 0.427319 Tb\n0.257055 0.637864 0.078358 Tb\n0.616822 0.372098 0.247158 Tb\n0.738558 0.852560 0.220996 Tb\n0.875165 0.131237 0.350932 Tb\n0.768371 0.891489 0.030441 Tb\n0.621950 0.379534 0.053406 Tb\n0.875905 0.122645 0.148800 Tb\n0.756110 0.881905 0.827067 Pb\n0.884676 0.126938 0.951866 Pb\n0.874391 0.121664 0.750511 Pb\n0.868514 0.112286 0.546163 Pb\n0.013037 0.379000 0.901724 Se\n0.998266 0.846145 0.697134 Se\n0.503117 0.002618 0.974312 Se\n0.167712 0.160143 0.832029 Se\n0.356359 0.498601 0.799736 Se\n0.009885 0.853094 0.497322 Se\n0.636059 0.628974 0.927741 Se\n0.013243 0.357483 0.500029 Se\n0.151621 0.146361 0.631043 Se\n0.483038 0.998250 0.869699 Se\n0.373254 0.509019 0.601910 Se\n0.012950 0.843821 0.901119 Se\n0.633879 0.623782 0.725666 Se\n0.479853 0.998721 0.769834 Se\n0.486023 0.997404 0.572978 Se\n0.856809 0.501667 0.800858 Se\n0.489418 0.997958 0.669301 Se\n0.118703 0.125650 0.425770 Se\n0.347016 0.498648 0.398388 Se\n0.642253 0.645376 0.530884 Se\n0.857286 0.506914 0.601028 Se\n0.004559 0.369183 0.699433 Se\n0.478787 0.986409 0.468844 Se\n0.138958 0.136853 0.227806 Se\n0.350044 0.503115 0.201410 Se\n0.638422 0.629352 0.326061 Se\n0.497810 0.991810 0.367728 Se\n0.502042 0.993619 0.173373 Se\n0.864023 0.503440 0.397643 Se\n0.503081 0.010152 0.272780 Se\n0.151014 0.146322 0.030129 Se\n0.373462 0.509130 0.001218 Se\n0.995882 0.864355 0.299725 Se\n0.647615 0.655942 0.130682 Se\n0.870501 0.504336 0.202051 Se\n0.994332 0.360008 0.297768 Se\n0.506240 0.996686 0.071158 Se\n0.003711 0.851919 0.101291 Se\n0.862574 0.513948 0.003141 Se\n0.992453 0.362780 0.100109 Se\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Tb",
"Pb",
"Se"
],
"chemical_system": "Pb-Se-Tb",
"density": 7.56422947069192,
"density_atomic": 0.039705575659708586,
"volume": 1712.6058209754988,
"volume_molar": 15.166990176926198,
"formula_full": "Tb24 Pb4 Se40",
"formula_reduced": "Tb6PbSe10",
"formula_anonymous": "AB6C10",
"energy": -398.84915884,
"energy_per_atom": -5.865428806470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.96915884,
"band_gap": 1.7106999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.073000Z",
"spacegroup": 1
},
{
"id": "mp-1248247",
"created_at": "2022-09-04T14:46:34.778829Z",
"structure_string": "Ca2 Al4 Si8 H14 O31\n1.0\n8.766070 -1.324132 2.284615\n1.254434 9.021508 0.127070\n-0.486442 -0.950796 9.734719\nCa Al Si H O\n2 4 8 14 31\ndirect\n0.088230 0.845150 0.786226 Ca\n0.114751 0.172323 0.142570 Ca\n0.304189 0.487381 0.904872 Al\n0.335154 0.801887 0.491884 Al\n0.646143 0.583434 0.141861 Al\n0.757006 0.362658 0.518289 Al\n0.989059 0.236139 0.521749 Si\n0.881194 0.600271 0.315904 Si\n0.595023 0.103251 0.348705 Si\n0.560960 0.326679 0.138013 Si\n0.621809 0.595734 0.790519 Si\n0.516376 0.860337 0.647674 Si\n0.069913 0.384891 0.821999 Si\n0.093146 0.763198 0.378106 Si\n0.042509 0.905342 0.063576 H\n0.141881 0.530270 0.183647 H\n0.193246 0.355351 0.584473 H\n0.608158 0.141701 0.572752 H\n0.751577 0.625377 0.856503 H\n0.438217 0.052378 0.385897 H\n0.449561 0.250127 0.066948 H\n0.678750 0.894443 0.134415 H\n0.820171 0.344225 0.928927 H\n0.678565 0.878214 0.367411 H\n0.709321 0.013952 0.685027 H\n0.381137 0.770398 0.227221 H\n0.960276 0.935403 0.320914 H\n0.891581 0.137651 0.781045 H\n0.628878 0.196623 0.214452 O\n0.085965 0.353807 0.626214 O\n0.077619 0.599566 0.265670 O\n0.140663 0.759167 0.534413 O\n0.050350 0.575163 0.833319 O\n0.483799 0.532806 0.902899 O\n0.334977 0.894743 0.669209 O\n0.250586 0.349534 0.789423 O\n0.066997 0.910213 0.293227 O\n0.057211 0.371298 0.017681 O\n0.199657 0.417119 0.067539 O\n0.299860 0.781035 0.317828 O\n0.620354 0.212354 0.491018 O\n0.501074 0.474443 0.240994 O\n0.062016 0.980578 0.996772 O\n0.663673 0.482507 0.652283 O\n0.532945 0.784298 0.483812 O\n0.609071 0.018205 0.659747 O\n0.535647 0.739745 0.123844 O\n0.619269 0.865797 0.063262 O\n0.000742 0.066371 0.589671 O\n0.817472 0.443484 0.361613 O\n0.716293 0.966027 0.317112 O\n0.699640 0.405968 0.033951 O\n0.804477 0.653939 0.195472 O\n0.098453 0.219518 0.370343 O\n0.907167 0.301855 0.844019 O\n0.902554 0.729468 0.437792 O\n0.569397 0.757920 0.753138 O\n0.188840 0.640596 0.875137 O\n0.891057 0.038889 0.721818 O\n",
"nsites": 59,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-O-Si",
"density": 1.9289013946321452,
"density_atomic": 0.07426389505460715,
"volume": 794.4641195646495,
"volume_molar": 8.10910975726744,
"formula_full": "Ca2 Al4 Si8 H14 O31",
"formula_reduced": "Ca2Al4Si8H14O31",
"formula_anonymous": "A2B4C8D14E31",
"energy": -387.73175262,
"energy_per_atom": -6.5717246206779665,
"energy_above_hull": null,
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"band_gap": 3.0675,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.223000Z",
"spacegroup": 1
},
{
"id": "mp-1176624",
"created_at": "2022-09-04T14:46:34.803258Z",
"structure_string": "Li2 Mn2 V2 P6 O24\n1.0\n8.881644 -0.024592 0.072691\n-0.056153 8.298123 0.110115\n3.668761 4.182821 6.297432\nLi Mn V P O\n2 2 2 6 24\ndirect\n0.137631 0.329525 0.936108 Li\n0.874223 0.925766 0.374221 Li\n0.569097 0.861661 0.279067 Mn\n0.434494 0.137900 0.710935 Mn\n0.050683 0.353845 0.313236 V\n0.951273 0.651801 0.703681 V\n0.245331 0.044313 0.219654 P\n0.258003 0.469658 0.500050 P\n0.249938 0.750075 0.793304 P\n0.751444 0.248680 0.207296 P\n0.752082 0.530513 0.501487 P\n0.749605 0.958120 0.784795 P\n0.091161 0.845162 0.390330 O\n0.251001 0.131119 0.008192 O\n0.185855 0.187727 0.293133 O\n0.184971 0.476994 0.356515 O\n0.115587 0.493652 0.674997 O\n0.097281 0.774715 0.736583 O\n0.416872 0.022327 0.209968 O\n0.273929 0.266941 0.624688 O\n0.430153 0.633637 0.348112 O\n0.179056 0.532520 0.999625 O\n0.260030 0.892668 0.854311 O\n0.414430 0.771556 0.611014 O\n0.589320 0.233245 0.383966 O\n0.737056 0.100947 0.151165 O\n0.822621 0.460390 0.992406 O\n0.580565 0.368059 0.644307 O\n0.735592 0.736349 0.382899 O\n0.575977 0.975469 0.793799 O\n0.910856 0.217771 0.247197 O\n0.896694 0.506561 0.326029 O\n0.824803 0.527169 0.643369 O\n0.809949 0.822102 0.700185 O\n0.745497 0.882243 0.990818 O\n0.896397 0.164229 0.601391 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.885417718050014,
"density_atomic": 0.07863912906266429,
"volume": 457.7873690756809,
"volume_molar": 7.657944374232837,
"formula_full": "Li2 Mn2 V2 P6 O24",
"formula_reduced": "LiMnV(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -281.49929562,
"energy_per_atom": -7.819424878333333,
"energy_above_hull": null,
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"energy_uncorrected": -258.27529562,
"band_gap": 1.0623999999999998,
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"is_magnetic": true,
"total_magnetization": 7.9993539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.458000Z",
"spacegroup": 1
},
{
"id": "mp-732284",
"created_at": "2022-09-04T14:46:34.760565Z",
"structure_string": "Li4 Ti8 Co2 As8 O40\n1.0\n10.085323 0.000000 0.000000\n-4.445053 9.077944 0.000000\n-4.392867 -3.474459 8.413636\nLi Ti Co As O\n4 8 2 8 40\ndirect\n0.502328 0.001008 0.501588 Li\n0.501083 0.750282 0.248823 Li\n0.994357 0.244895 0.247234 Li\n0.503050 0.253084 0.755268 Li\n0.840428 0.923791 0.654170 Ti\n0.343383 0.659391 0.437959 Ti\n0.655777 0.831750 0.062395 Ti\n0.163144 0.579647 0.847639 Ti\n0.835337 0.430270 0.151787 Ti\n0.339514 0.166597 0.935148 Ti\n0.661139 0.343778 0.564270 Ti\n0.161686 0.069096 0.347184 Ti\n0.998017 0.001463 0.000008 Co\n0.002015 0.499315 0.500041 Co\n0.374541 0.877811 0.747319 As\n0.128526 0.753684 0.123276 As\n0.870781 0.747844 0.377135 As\n0.373213 0.379471 0.244125 As\n0.628663 0.623705 0.756975 As\n0.127671 0.250582 0.623801 As\n0.873208 0.250110 0.876134 As\n0.623960 0.120983 0.251694 As\n0.564574 0.911207 0.903128 O\n0.064873 0.899767 0.409918 O\n0.379905 0.845652 0.579550 O\n0.130144 0.925834 0.158479 O\n0.812832 0.790429 0.789819 O\n0.314943 0.783607 0.283140 O\n0.617817 0.843566 0.519236 O\n0.119234 0.522993 0.364492 O\n0.635879 0.958703 0.221850 O\n0.118634 0.715510 0.950287 O\n0.879048 0.784586 0.550055 O\n0.366923 0.545514 0.280637 O\n0.881711 0.975598 0.137425 O\n0.383490 0.669700 0.986383 O\n0.562672 0.413995 0.402081 O\n0.063916 0.404270 0.909464 O\n0.688566 0.727313 0.225227 O\n0.188351 0.709067 0.709491 O\n0.869381 0.575966 0.341033 O\n0.380113 0.348209 0.079956 O\n0.622143 0.654344 0.922094 O\n0.134440 0.424150 0.659506 O\n0.815008 0.284865 0.285526 O\n0.311443 0.270166 0.772118 O\n0.935974 0.601180 0.090602 O\n0.437379 0.586413 0.597693 O\n0.616189 0.336051 0.013159 O\n0.117713 0.037572 0.867528 O\n0.635688 0.458285 0.720130 O\n0.118632 0.212901 0.448264 O\n0.881941 0.288349 0.050954 O\n0.364414 0.040868 0.779211 O\n0.881349 0.466674 0.630158 O\n0.383359 0.154099 0.481302 O\n0.685191 0.220465 0.719010 O\n0.184102 0.217812 0.215079 O\n0.866006 0.076232 0.841555 O\n0.619107 0.154057 0.419005 O\n0.935434 0.097335 0.590757 O\n0.435628 0.089716 0.096966 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
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"Ti",
"Co",
"As",
"O"
],
"chemical_system": "As-Co-Li-O-Ti",
"density": 3.8110925411668757,
"density_atomic": 0.08048791163414977,
"volume": 770.3020086024243,
"volume_molar": 7.482043747604081,
"formula_full": "Li4 Ti8 Co2 As8 O40",
"formula_reduced": "Li2Ti4Co(AsO5)4",
"formula_anonymous": "AB2C4D4E20",
"energy": -472.83447495,
"energy_per_atom": -7.626362499193549,
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"energy_uncorrected": -442.07847495,
"band_gap": 2.7286,
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"updated_at": "2021-11-28T01:37:31.827000Z",
"spacegroup": 1
},
{
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}