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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=1743",
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"results": [
{
"id": "mp-1229142",
"created_at": "2022-09-04T14:45:21.351843Z",
"structure_string": "Ba10 Na4 Ru6 O28\n1.0\n24.740951 0.000000 0.000000\n0.000000 5.913747 0.000000\n0.000000 2.930895 5.209957\nBa Na Ru O\n10 4 6 28\ndirect\n0.441202 0.680326 0.642374 Ba\n0.556833 0.325792 0.371726 Ba\n0.941202 0.319674 0.357626 Ba\n0.056833 0.674208 0.628274 Ba\n0.335484 0.005775 0.976623 Ba\n0.665014 0.985781 0.023464 Ba\n0.835484 0.994225 0.023377 Ba\n0.165014 0.014219 0.976536 Ba\n0.250546 0.342723 0.313707 Ba\n0.750546 0.657277 0.686293 Ba\n0.402636 0.345523 0.318318 Na\n0.598943 0.677648 0.681348 Na\n0.902636 0.654477 0.681682 Na\n0.098943 0.322352 0.318652 Na\n0.306034 0.673701 0.648210 Ru\n0.693269 0.324955 0.352833 Ru\n0.806034 0.326299 0.351790 Ru\n0.193269 0.675045 0.647167 Ru\n0.497874 0.996187 0.012131 Ru\n0.997874 0.003813 0.987869 Ru\n0.442956 0.761139 0.127169 O\n0.558001 0.928489 0.874208 O\n0.942956 0.238861 0.872831 O\n0.058001 0.071511 0.125792 O\n0.464671 0.179259 0.669991 O\n0.533014 0.818300 0.354047 O\n0.964671 0.820741 0.330009 O\n0.033014 0.181700 0.645953 O\n0.348046 0.986051 0.492471 O\n0.652158 0.480009 0.513121 O\n0.848046 0.013949 0.507529 O\n0.152158 0.519991 0.486879 O\n0.249169 0.370834 0.799040 O\n0.750198 0.172769 0.199855 O\n0.749169 0.629166 0.200960 O\n0.250198 0.827231 0.800145 O\n0.346108 0.515009 0.492275 O\n0.653932 0.010706 0.509009 O\n0.846108 0.484991 0.507725 O\n0.153932 0.989294 0.490991 O\n0.347265 0.511459 0.959344 O\n0.650490 0.470285 0.045741 O\n0.847265 0.488541 0.040656 O\n0.150490 0.529715 0.954259 O\n0.250023 0.824732 0.347363 O\n0.750023 0.175268 0.652637 O\n0.489134 0.287188 0.045441 O\n0.989134 0.712812 0.954559 O\n",
"nsites": 48,
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"elements": [
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"Na",
"Ru",
"O"
],
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"density": 5.48874420779035,
"density_atomic": 0.06296916995678896,
"volume": 762.2777945610339,
"volume_molar": 9.563633702226893,
"formula_full": "Ba10 Na4 Ru6 O28",
"formula_reduced": "Ba5Na2Ru3O14",
"formula_anonymous": "A2B3C5D14",
"energy": -328.20540273,
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"energy_uncorrected": -308.96940273,
"band_gap": 0.1436000000000001,
"is_gap_direct": true,
"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.850000Z",
"spacegroup": 4
},
{
"id": "mp-557728",
"created_at": "2022-09-04T14:45:21.878037Z",
"structure_string": "K2 Cu8 As2 S8\n1.0\n6.418594 0.000000 0.000000\n0.000000 6.584975 0.000000\n0.000000 2.193078 9.349774\nK Cu As S\n2 8 2 8\ndirect\n0.023144 0.676443 0.863330 K\n0.523144 0.323557 0.136670 K\n0.173992 0.979748 0.485343 Cu\n0.382983 0.293638 0.557043 Cu\n0.673992 0.020252 0.514657 Cu\n0.882983 0.706362 0.442957 Cu\n0.533539 0.636872 0.609246 Cu\n0.033539 0.363128 0.390754 Cu\n0.906030 0.923956 0.124506 Cu\n0.406030 0.076044 0.875494 Cu\n0.385279 0.799221 0.253378 As\n0.885279 0.200779 0.746622 As\n0.405023 0.937445 0.659950 S\n0.585461 0.839641 0.049790 S\n0.905023 0.062555 0.340050 S\n0.114794 0.614929 0.192562 S\n0.085461 0.160359 0.950210 S\n0.581854 0.533753 0.398228 S\n0.614794 0.385071 0.807438 S\n0.081854 0.466247 0.601772 S\n",
"nsites": 20,
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"elements": [
"K",
"Cu",
"As",
"S"
],
"chemical_system": "As-Cu-K-S",
"density": 4.172262438318803,
"density_atomic": 0.05060982621274104,
"volume": 395.1801754056408,
"volume_molar": 11.899153209271295,
"formula_full": "K2 Cu8 As2 S8",
"formula_reduced": "KCu4AsS4",
"formula_anonymous": "ABC4D4",
"energy": -88.91215833000001,
"energy_per_atom": -4.4456079165,
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"energy_uncorrected": -84.88815833000001,
"band_gap": 1.2885000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.906000Z",
"spacegroup": 4
},
{
"id": "mp-1177014",
"created_at": "2022-09-04T14:45:22.937274Z",
"structure_string": "Li12 Mn6 V2 P12 O48\n1.0\n8.665029 0.000000 0.000000\n0.000000 8.601640 0.000000\n0.000000 0.476923 12.475208\nLi Mn V P O\n12 6 2 12 48\ndirect\n0.082526 0.331940 0.053322 Li\n0.694567 0.330766 0.990639 Li\n0.782765 0.457916 0.575764 Li\n0.282765 0.542084 0.424236 Li\n0.194567 0.669234 0.009361 Li\n0.582526 0.668060 0.946678 Li\n0.416513 0.830031 0.552224 Li\n0.806261 0.835243 0.489413 Li\n0.717623 0.961203 0.076273 Li\n0.217623 0.038797 0.923727 Li\n0.306261 0.164757 0.510587 Li\n0.916513 0.169969 0.447776 Li\n0.537237 0.499814 0.148906 Mn\n0.037237 0.500186 0.851094 Mn\n0.041796 0.998487 0.140680 Mn\n0.541796 0.001513 0.859320 Mn\n0.962527 0.998349 0.652651 Mn\n0.462527 0.001651 0.347349 Mn\n0.457988 0.496275 0.639474 V\n0.957988 0.503725 0.360526 V\n0.248555 0.289117 0.255466 P\n0.383862 0.352278 0.892032 P\n0.100824 0.348229 0.597797 P\n0.600824 0.651771 0.402203 P\n0.883862 0.647722 0.107968 P\n0.748555 0.710883 0.744534 P\n0.246439 0.787237 0.753671 P\n0.116258 0.855884 0.388212 P\n0.402672 0.850325 0.092686 P\n0.902672 0.149675 0.907314 P\n0.616258 0.144116 0.611788 P\n0.746439 0.212763 0.246329 P\n0.862598 0.300223 0.316542 O\n0.894010 0.332401 0.900568 O\n0.677720 0.323097 0.155727 O\n0.593956 0.321012 0.586846 O\n0.368591 0.356463 0.176244 O\n0.213984 0.390193 0.927900 O\n0.399237 0.390528 0.771467 O\n0.981887 0.387783 0.505711 O\n0.265427 0.402399 0.560062 O\n0.168172 0.421677 0.315671 O\n0.044024 0.420339 0.698219 O\n0.503776 0.445262 0.954818 O\n0.003776 0.554738 0.045182 O\n0.544024 0.579661 0.301781 O\n0.668172 0.578323 0.684329 O\n0.765427 0.597601 0.439938 O\n0.899237 0.609472 0.228533 O\n0.713984 0.609807 0.072100 O\n0.481887 0.612217 0.494289 O\n0.868591 0.643537 0.823756 O\n0.177720 0.676903 0.844273 O\n0.394010 0.667599 0.099432 O\n0.093956 0.678988 0.413154 O\n0.362598 0.699777 0.683458 O\n0.632419 0.796980 0.815358 O\n0.905089 0.825292 0.083439 O\n0.612668 0.833641 0.396737 O\n0.817739 0.819696 0.654015 O\n0.125312 0.848898 0.671746 O\n0.524553 0.888429 0.001193 O\n0.286935 0.891686 0.424313 O\n0.105141 0.886557 0.266148 O\n0.240047 0.899021 0.054197 O\n0.321235 0.920536 0.812011 O\n0.459993 0.924087 0.193157 O\n0.997073 0.950032 0.450131 O\n0.497073 0.049968 0.549869 O\n0.959993 0.075913 0.806843 O\n0.821235 0.079464 0.187989 O\n0.740047 0.100979 0.945803 O\n0.024553 0.111571 0.998807 O\n0.605141 0.113443 0.733852 O\n0.786935 0.108314 0.575687 O\n0.625312 0.151102 0.328254 O\n0.405089 0.174708 0.916561 O\n0.317739 0.180304 0.345985 O\n0.112668 0.166359 0.603263 O\n0.132419 0.203020 0.184642 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9546509979489475,
"density_atomic": 0.08603811933228382,
"volume": 929.8204170530009,
"volume_molar": 6.9993867912688446,
"formula_full": "Li12 Mn6 V2 P12 O48",
"formula_reduced": "Li6Mn3V(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -606.97386725,
"energy_per_atom": -7.587173340625,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:06.549000Z",
"spacegroup": 4
},
{
"id": "mp-1214418",
"created_at": "2022-09-04T14:45:21.924460Z",
"structure_string": "Ca4 Co2 As4 H4 O16\n1.0\n-5.853448 0.000000 1.532188\n0.519256 0.000000 -5.507795\n0.000000 -12.645157 0.000000\nCa Co As H O\n4 2 4 4 16\ndirect\n0.587198 0.035321 0.819891 Ca\n0.412802 0.964679 0.319891 Ca\n0.548226 0.486815 0.566413 Ca\n0.451774 0.513185 0.066413 Ca\n0.065595 0.785761 0.983583 Co\n0.934405 0.214239 0.483583 Co\n0.207660 0.810404 0.578322 As\n0.792340 0.189596 0.078322 As\n0.762052 0.649816 0.328051 As\n0.237948 0.350184 0.828051 As\n0.781224 0.238650 0.585302 H\n0.218776 0.761350 0.085302 H\n0.947299 0.576464 0.701205 H\n0.052701 0.423536 0.201205 H\n0.732906 0.862420 0.426324 O\n0.267094 0.137580 0.926324 O\n0.800839 0.424868 0.986977 O\n0.199161 0.575132 0.486977 O\n0.429322 0.815980 0.661331 O\n0.570678 0.184020 0.161331 O\n0.941471 0.722902 0.655371 O\n0.058529 0.277098 0.155371 O\n0.770014 0.913048 0.010736 O\n0.229986 0.086952 0.510736 O\n0.325130 0.642762 0.894528 O\n0.674870 0.357238 0.394528 O\n0.966070 0.282536 0.774229 O\n0.033930 0.717464 0.274229 O\n0.550974 0.665365 0.239738 O\n0.449026 0.334635 0.739738 O\n",
"nsites": 30,
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"elements": [
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"Co",
"As",
"H",
"O"
],
"chemical_system": "As-Ca-Co-H-O",
"density": 3.499230860355468,
"density_atomic": 0.07545001434887676,
"volume": 397.6142384981086,
"volume_molar": 7.981629708052736,
"formula_full": "Ca4 Co2 As4 H4 O16",
"formula_reduced": "Ca2CoAs2(HO4)2",
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"energy": -192.09889675,
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"updated_at": "2021-11-28T01:37:11.872000Z",
"spacegroup": 4
},
{
"id": "mp-1197284",
"created_at": "2022-09-04T14:45:22.112615Z",
"structure_string": "B12 Pb6 O22 F4\n1.0\n8.455164 0.000000 0.000000\n0.000000 6.688282 0.000000\n0.000000 2.347288 9.874643\nB Pb O F\n12 6 22 4\ndirect\n0.977833 0.000452 0.048705 B\n0.477833 0.999548 0.951295 B\n0.039492 0.924630 0.379859 B\n0.539492 0.075370 0.620141 B\n0.291524 0.083396 0.331318 B\n0.791524 0.916604 0.668682 B\n0.041996 0.290620 0.289549 B\n0.541996 0.709380 0.710451 B\n0.017119 0.682327 0.226651 B\n0.517119 0.317673 0.773349 B\n0.758143 0.095706 0.871983 B\n0.258143 0.904294 0.128017 B\n0.144803 0.070082 0.727752 Pb\n0.644803 0.929918 0.272248 Pb\n0.814691 0.461870 0.537217 Pb\n0.314691 0.538130 0.462783 Pb\n0.800393 0.534041 0.966316 Pb\n0.300393 0.465959 0.033684 Pb\n0.192296 0.935185 0.426693 O\n0.692296 0.064815 0.573307 O\n0.956607 0.107555 0.328707 O\n0.456607 0.892445 0.671293 O\n0.101119 0.347283 0.577995 O\n0.601119 0.652717 0.422005 O\n0.918769 0.812404 0.118961 O\n0.418769 0.187596 0.881039 O\n0.850188 0.999380 0.778365 O\n0.350188 0.000620 0.221635 O\n0.877499 0.142749 0.969168 O\n0.377499 0.857251 0.030832 O\n0.978517 0.743674 0.358975 O\n0.478517 0.256326 0.641025 O\n0.134428 0.052036 0.058987 O\n0.634428 0.947964 0.941013 O\n0.960194 0.468475 0.246612 O\n0.460194 0.531525 0.753388 O\n0.705354 0.719033 0.716089 O\n0.205354 0.280967 0.283911 O\n0.185720 0.705464 0.194904 O\n0.685720 0.294536 0.805096 O\n0.930399 0.865527 0.597674 F\n0.430399 0.134473 0.402326 F\n0.071256 0.588149 0.902347 F\n0.571256 0.411851 0.097653 F\n",
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"formula_full": "B12 Pb6 O22 F4",
"formula_reduced": "B6Pb3O11F2",
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"energy": -330.97371985,
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{
"id": "mp-772605",
"created_at": "2022-09-04T14:45:22.499776Z",
"structure_string": "Na2 Sn2 As2 C2 O14\n1.0\n6.837000 0.000000 0.000000\n0.000000 5.437867 0.000000\n0.000000 0.479896 9.518588\nNa Sn As C O\n2 2 2 2 14\ndirect\n0.501415 0.775293 0.811726 Na\n0.001415 0.224707 0.188274 Na\n0.240209 0.212230 0.659795 Sn\n0.740209 0.787770 0.340205 Sn\n0.746581 0.276335 0.567440 As\n0.246581 0.723665 0.432560 As\n0.259644 0.279383 0.922172 C\n0.759644 0.720617 0.077828 C\n0.751749 0.684534 0.951572 O\n0.255932 0.056556 0.867139 O\n0.269174 0.461933 0.820258 O\n0.939433 0.201429 0.674723 O\n0.549421 0.177626 0.664865 O\n0.257922 0.853716 0.593491 O\n0.730672 0.593308 0.532275 O\n0.230672 0.406692 0.467725 O\n0.757922 0.146284 0.406509 O\n0.049421 0.822374 0.335135 O\n0.439433 0.798571 0.325277 O\n0.769174 0.538067 0.179742 O\n0.755932 0.943444 0.132861 O\n0.251749 0.315466 0.048428 O\n",
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],
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"density": 3.1966315420782796,
"density_atomic": 0.062166438896365306,
"volume": 353.8886960643692,
"volume_molar": 9.687125186693132,
"formula_full": "Na2 Sn2 As2 C2 O14",
"formula_reduced": "NaSnAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -149.30303139,
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},
{
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