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{
"id": "mp-1213542",
"created_at": "2022-09-04T14:43:13.483348Z",
"structure_string": "Na64 Zn44 Sn64\n1.0\n16.143664 -0.000000 0.000000\n8.071832 -14.149787 9.592747\n8.071832 -14.149787 -9.592747\nNa Zn Sn\n64 44 64\ndirect\n0.440223 0.037039 0.737383 Na\n0.559777 0.962961 0.262617 Na\n0.559777 0.262617 0.962961 Na\n0.785355 0.237383 0.537039 Na\n0.440223 0.737383 0.037039 Na\n0.214645 0.762617 0.462961 Na\n0.214645 0.462961 0.762617 Na\n0.785355 0.537039 0.237383 Na\n0.743297 0.558881 0.558881 Na\n0.256703 0.441119 0.441119 Na\n0.138941 0.058881 0.058881 Na\n0.861059 0.941119 0.941119 Na\n0.145753 0.869913 0.869913 Na\n0.854247 0.130087 0.130087 Na\n0.114421 0.369913 0.369913 Na\n0.885579 0.630087 0.630087 Na\n0.157714 0.240416 0.601592 Na\n0.842286 0.759584 0.398408 Na\n0.842286 0.398408 0.759584 Na\n0.000278 0.101592 0.740416 Na\n0.157714 0.601592 0.240416 Na\n0.999722 0.898408 0.259584 Na\n0.999722 0.259584 0.898408 Na\n0.000278 0.740416 0.101592 Na\n0.336743 0.767034 0.576303 Na\n0.663257 0.232965 0.423697 Na\n0.663257 0.423697 0.232965 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Na\n0.998237 0.057146 0.551178 Na\n0.393439 0.557146 0.051178 Na\n0.001763 0.942854 0.448822 Na\n0.001763 0.448822 0.942854 Na\n0.998237 0.551178 0.057146 Na\n0.374010 0.895914 0.741080 Zn\n0.625990 0.104086 0.258920 Zn\n0.625990 0.258920 0.104086 Zn\n0.988997 0.241080 0.395914 Zn\n0.374010 0.741080 0.895914 Zn\n0.011003 0.758920 0.604086 Zn\n0.011003 0.604086 0.758920 Zn\n0.988997 0.395914 0.241080 Zn\n0.497669 0.917556 0.917556 Zn\n0.502331 0.082444 0.082444 Zn\n0.667219 0.417556 0.417556 Zn\n0.332781 0.582444 0.582444 Zn\n0.674488 0.741932 0.741932 Zn\n0.325512 0.258068 0.258068 Zn\n0.841648 0.241932 0.241932 Zn\n0.158352 0.758068 0.758068 Zn\n0.509318 0.670873 0.670873 Zn\n0.490682 0.329127 0.329127 Zn\n0.148937 0.170873 0.170873 Zn\n0.851063 0.829127 0.829127 Zn\n0.555761 0.892739 0.648225 Zn\n0.444239 0.107261 0.351775 Zn\n0.444239 0.351775 0.107261 Zn\n0.903276 0.148225 0.392739 Zn\n0.555761 0.648225 0.892739 Zn\n0.096724 0.851775 0.607261 Zn\n0.096724 0.607261 0.851775 Zn\n0.903276 0.392739 0.148225 Zn\n0.454872 0.848424 0.606210 Zn\n0.545128 0.151576 0.393790 Zn\n0.545128 0.393790 0.151576 Zn\n0.090494 0.106210 0.348424 Zn\n0.454872 0.606210 0.848424 Zn\n0.909506 0.893790 0.651576 Zn\n0.909506 0.651576 0.893790 Zn\n0.090494 0.348424 0.106210 Zn\n0.358436 0.063698 0.922342 Zn\n0.641564 0.936302 0.077658 Zn\n0.641564 0.077658 0.936302 Zn\n0.655525 0.422342 0.563698 Zn\n0.358436 0.922342 0.063698 Zn\n0.344475 0.577658 0.436302 Zn\n0.344475 0.436302 0.577658 Zn\n0.655525 0.563698 0.422342 Zn\n0.102910 0.055957 0.897361 Sn\n0.897090 0.944043 0.102639 Sn\n0.897090 0.102639 0.944043 Sn\n0.943772 0.397361 0.555957 Sn\n0.102910 0.897361 0.055957 Sn\n0.056228 0.602639 0.444043 Sn\n0.056228 0.444043 0.602639 Sn\n0.943772 0.555957 0.397361 Sn\n0.392125 0.954721 0.455151 Sn\n0.607875 0.045279 0.544849 Sn\n0.607875 0.544849 0.045279 Sn\n0.198002 0.955151 0.454721 Sn\n0.392125 0.455151 0.954721 Sn\n0.801998 0.044849 0.545279 Sn\n0.801998 0.545279 0.044849 Sn\n0.198002 0.454721 0.955151 Sn\n0.388436 0.861564 0.361564 Sn\n0.611564 0.138436 0.638436 Sn\n0.611564 0.638436 0.138436 Sn\n0.388436 0.361564 0.861564 Sn\n0.451373 0.673659 0.432857 Sn\n0.548627 0.326341 0.567143 Sn\n0.548627 0.567143 0.326341 Sn\n0.442111 0.932857 0.173659 Sn\n0.451373 0.432857 0.673659 Sn\n0.557889 0.067143 0.826341 Sn\n0.557889 0.826341 0.067143 Sn\n0.442111 0.173659 0.932857 Sn\n0.509963 0.829496 0.829496 Sn\n0.490037 0.170504 0.170504 Sn\n0.831045 0.329496 0.329496 Sn\n0.168955 0.670504 0.670504 Sn\n0.522387 0.582755 0.582755 Sn\n0.477613 0.417245 0.417245 Sn\n0.312103 0.082755 0.082755 Sn\n0.687897 0.917245 0.917245 Sn\n0.336481 0.755896 0.755896 Sn\n0.663519 0.244104 0.244104 Sn\n0.151727 0.255896 0.255896 Sn\n0.848273 0.744104 0.744104 Sn\n0.235479 0.157474 0.815548 Sn\n0.764521 0.842526 0.184452 Sn\n0.764521 0.184452 0.842526 Sn\n0.791499 0.315548 0.657474 Sn\n0.235479 0.815548 0.157474 Sn\n0.208501 0.684452 0.342526 Sn\n0.208501 0.342526 0.684452 Sn\n0.791499 0.657474 0.315548 Sn\n0.232972 0.050036 0.730563 Sn\n0.767028 0.949964 0.269437 Sn\n0.767028 0.269437 0.949964 Sn\n0.986430 0.230563 0.550036 Sn\n0.232972 0.730563 0.050036 Sn\n0.013570 0.769437 0.449964 Sn\n0.013570 0.449964 0.769437 Sn\n0.986430 0.550036 0.230563 Sn\n0.656631 0.752167 0.590136 Sn\n0.343369 0.247833 0.409864 Sn\n0.343369 0.409864 0.247833 Sn\n0.001067 0.090136 0.252167 Sn\n0.656631 0.590136 0.752167 Sn\n0.998933 0.909864 0.747833 Sn\n0.998933 0.747833 0.909864 Sn\n0.001067 0.252167 0.090136 Sn\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Na",
"Zn",
"Sn"
],
"chemical_system": "Na-Sn-Zn",
"density": 4.526630132273385,
"density_atomic": 0.03924672736292487,
"volume": 4382.53101741377,
"volume_molar": 15.34431318135566,
"formula_full": "Na64 Zn44 Sn64",
"formula_reduced": "Na16Zn11Sn16",
"formula_anonymous": "A11B16C16",
"energy": -423.5226022599999,
"energy_per_atom": -2.4623407108139532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.5226022599999,
"band_gap": 0.0396999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.807000Z",
"spacegroup": 72
},
{
"id": "mp-1204006",
"created_at": "2022-09-04T14:46:08.090116Z",
"structure_string": "Na32 H40 S32 O68\n1.0\n0.000000 -11.390228 0.000000\n-11.570127 0.000000 0.982641\n0.022631 0.000000 -17.565812\nNa H S O\n32 40 32 68\ndirect\n0.357604 0.514103 0.898605 Na\n0.857604 0.485897 0.601395 Na\n0.642396 0.485897 0.101395 Na\n0.142396 0.514103 0.398605 Na\n0.114402 0.510151 0.752380 Na\n0.614402 0.489849 0.747620 Na\n0.885598 0.489849 0.247620 Na\n0.385598 0.510151 0.252380 Na\n0.131717 0.168858 0.754110 Na\n0.631717 0.831142 0.745890 Na\n0.868283 0.831142 0.245890 Na\n0.368283 0.168858 0.254110 Na\n0.127418 0.662167 0.593489 Na\n0.627418 0.337833 0.906511 Na\n0.872582 0.337833 0.406511 Na\n0.372582 0.662167 0.093489 Na\n0.127371 0.342847 0.910435 Na\n0.627371 0.657153 0.589565 Na\n0.872629 0.657153 0.089565 Na\n0.372629 0.342847 0.410435 Na\n0.858240 0.511057 0.894066 Na\n0.358240 0.488943 0.605934 Na\n0.141760 0.488943 0.105934 Na\n0.641760 0.511057 0.394066 Na\n0.899751 0.815228 0.903858 Na\n0.399751 0.184772 0.596142 Na\n0.100249 0.184772 0.096142 Na\n0.600249 0.815228 0.403858 Na\n0.398946 0.824474 0.910106 Na\n0.898946 0.175526 0.589894 Na\n0.601054 0.175526 0.089894 Na\n0.101054 0.824474 0.410106 Na\n0.887913 0.063472 0.882688 H\n0.387913 0.936528 0.617312 H\n0.112087 0.936528 0.117312 H\n0.612087 0.063472 0.382688 H\n0.899837 0.074264 0.972879 H\n0.399837 0.925736 0.527121 H\n0.100163 0.925736 0.027121 H\n0.600163 0.074264 0.472879 H\n0.062539 0.927189 0.722931 H\n0.562539 0.072811 0.777069 H\n0.937461 0.072811 0.277069 H\n0.437461 0.927189 0.222931 H\n0.201008 0.930475 0.722226 H\n0.701008 0.069525 0.777774 H\n0.798992 0.069525 0.277774 H\n0.298992 0.930475 0.222226 H\n0.067976 0.088385 0.903382 H\n0.567976 0.911615 0.596618 H\n0.932024 0.911615 0.096618 H\n0.432024 0.088385 0.403382 H\n0.206975 0.095479 0.905466 H\n0.706975 0.904521 0.594534 H\n0.793025 0.904521 0.094534 H\n0.293025 0.095479 0.405466 H\n0.383195 0.072067 0.880193 H\n0.883195 0.927933 0.619807 H\n0.616805 0.927933 0.119807 H\n0.116805 0.072067 0.380193 H\n0.374318 0.078802 0.970375 H\n0.874318 0.921198 0.529625 H\n0.625682 0.921198 0.029625 H\n0.125682 0.078802 0.470375 H\n0.217713 0.861839 0.536977 H\n0.717713 0.138161 0.963023 H\n0.782287 0.138161 0.463023 H\n0.282287 0.861839 0.036977 H\n0.130938 0.909099 0.602059 H\n0.630938 0.090901 0.897941 H\n0.869062 0.090901 0.397941 H\n0.369062 0.909099 0.102059 H\n0.884838 0.856839 0.738230 S\n0.384838 0.143161 0.761770 S\n0.115162 0.143161 0.261770 S\n0.615162 0.856839 0.238230 S\n0.379538 0.858879 0.736489 S\n0.879538 0.141121 0.763511 S\n0.620462 0.141121 0.263511 S\n0.120462 0.858879 0.236489 S\n0.353869 0.197067 0.085099 S\n0.853869 0.802933 0.414901 S\n0.646131 0.802933 0.914901 S\n0.146131 0.197067 0.585099 S\n0.852456 0.193534 0.078422 S\n0.352456 0.806466 0.421578 S\n0.147544 0.806466 0.921578 S\n0.647544 0.193534 0.578422 S\n0.878742 0.681984 0.732461 S\n0.378742 0.318016 0.767539 S\n0.121258 0.318016 0.267539 S\n0.621258 0.681984 0.232461 S\n0.376522 0.684015 0.735365 S\n0.876522 0.315985 0.764635 S\n0.623478 0.315985 0.264635 S\n0.123478 0.684015 0.235365 S\n0.383738 0.356016 0.048123 S\n0.883738 0.643984 0.451877 S\n0.616262 0.643984 0.951877 S\n0.116262 0.356016 0.548123 S\n0.886932 0.352011 0.044176 S\n0.386932 0.647989 0.455824 S\n0.113068 0.647989 0.955824 S\n0.613068 0.352011 0.544176 S\n0.759590 0.644387 0.704407 O\n0.259590 0.355613 0.795593 O\n0.240410 0.355613 0.295593 O\n0.740410 0.644387 0.204407 O\n0.899787 0.647758 0.810530 O\n0.399787 0.352242 0.689470 O\n0.100213 0.352242 0.189470 O\n0.600213 0.647758 0.310530 O\n0.970358 0.630033 0.679562 O\n0.470358 0.369967 0.820438 O\n0.029642 0.369967 0.320438 O\n0.529642 0.630033 0.179562 O\n0.387162 0.655856 0.815601 O\n0.887162 0.344144 0.684399 O\n0.612838 0.344144 0.184399 O\n0.112838 0.655856 0.315601 O\n0.266480 0.635989 0.699972 O\n0.766480 0.364011 0.800028 O\n0.733520 0.364011 0.300028 O\n0.233520 0.635989 0.199972 O\n0.480299 0.636760 0.690302 O\n0.980299 0.363240 0.809698 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O\n0.369577 0.969651 0.203562 O\n0.135220 0.137564 0.891762 O\n0.635220 0.862436 0.608238 O\n0.864780 0.862436 0.108238 O\n0.364780 0.137564 0.391762 O\n0.352507 0.030968 0.923052 O\n0.852507 0.969032 0.576948 O\n0.647493 0.969032 0.076948 O\n0.147493 0.030968 0.423052 O\n0.137098 0.854862 0.555230 O\n0.637098 0.145138 0.944770 O\n0.862902 0.145138 0.444770 O\n0.362902 0.854862 0.055230 O\n",
"nsites": 172,
"nelements": 4,
"elements": [
"Na",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-S",
"density": 2.073290270055871,
"density_atomic": 0.0743082777313343,
"volume": 2314.681557038309,
"volume_molar": 8.104266366895736,
"formula_full": "Na32 H40 S32 O68",
"formula_reduced": "Na8H10S8O17",
"formula_anonymous": "A8B8C10D17",
"energy": -916.52084743,
"energy_per_atom": -5.328609578081395,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -869.8048474300001,
"band_gap": 3.8383,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.274000Z",
"spacegroup": 14
},
{
"id": "mp-707888",
"created_at": "2022-09-04T14:46:01.440051Z",
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0.607133 As\n0.195734 0.401245 0.892867 As\n0.358903 0.172763 0.540161 As\n0.858903 0.827237 0.959839 As\n0.641097 0.827237 0.459839 As\n0.141097 0.172763 0.040161 As\n0.120286 0.824540 0.847070 H\n0.620286 0.175460 0.652930 H\n0.879714 0.175460 0.152930 H\n0.379714 0.824540 0.347070 H\n0.111870 0.955649 0.804934 H\n0.611870 0.044351 0.695066 H\n0.888130 0.044351 0.195066 H\n0.388130 0.955649 0.304934 H\n0.039193 0.858997 0.761864 H\n0.539193 0.141003 0.738136 H\n0.960807 0.141003 0.238136 H\n0.460807 0.858997 0.261864 H\n0.267947 0.707912 0.786009 H\n0.767947 0.292088 0.713991 H\n0.732053 0.292088 0.213991 H\n0.232053 0.707912 0.286009 H\n0.182429 0.760326 0.703878 H\n0.682429 0.239674 0.796122 H\n0.817571 0.239674 0.296122 H\n0.317571 0.760326 0.203878 H\n0.371412 0.764495 0.710464 H\n0.871412 0.235505 0.789536 H\n0.628588 0.235505 0.289536 H\n0.128588 0.764495 0.210464 H\n0.375380 0.816703 0.855987 H\n0.875380 0.183297 0.644013 H\n0.624620 0.183297 0.144013 H\n0.124620 0.816703 0.355987 H\n0.481382 0.866376 0.780392 H\n0.981382 0.133624 0.719608 H\n0.518618 0.133624 0.219608 H\n0.018618 0.866376 0.280392 H\n0.382950 0.951613 0.823747 H\n0.882950 0.048387 0.676253 H\n0.617050 0.048387 0.176253 H\n0.117050 0.951613 0.323747 H\n0.378016 0.946195 0.673591 H\n0.878016 0.053805 0.826409 H\n0.621984 0.053805 0.326409 H\n0.121984 0.946195 0.173591 H\n0.189793 0.940302 0.660564 H\n0.689793 0.059698 0.839436 H\n0.810207 0.059698 0.339436 H\n0.310207 0.940302 0.160564 H\n0.261179 0.024065 0.713898 H\n0.761179 0.975935 0.786102 H\n0.738821 0.975935 0.286102 H\n0.238821 0.024065 0.213898 H\n0.356706 0.578396 0.663689 H\n0.856706 0.421604 0.836311 H\n0.643294 0.421604 0.336311 H\n0.143294 0.578396 0.163689 H\n0.173663 0.563403 0.687182 H\n0.673663 0.436597 0.812818 H\n0.826337 0.436597 0.312818 H\n0.326337 0.563403 0.187182 H\n0.304679 0.503825 0.747700 H\n0.804679 0.496175 0.752300 H\n0.695321 0.496175 0.252300 H\n0.195321 0.503825 0.247700 H\n0.192926 0.492390 0.556810 H\n0.692926 0.507610 0.943190 H\n0.807074 0.507610 0.443190 H\n0.307074 0.492390 0.056810 H\n0.376370 0.516393 0.569990 H\n0.876370 0.483607 0.930010 H\n0.623630 0.483607 0.430010 H\n0.123630 0.516393 0.069990 H\n0.319313 0.391387 0.562037 H\n0.819313 0.608613 0.937963 H\n0.680687 0.608613 0.437963 H\n0.180687 0.391387 0.062037 H\n0.048625 0.439356 0.673835 H\n0.548625 0.560644 0.826165 H\n0.951375 0.560644 0.326165 H\n0.451375 0.439356 0.173835 H\n0.109907 0.335807 0.635388 H\n0.609907 0.664193 0.864612 H\n0.890093 0.664193 0.364612 H\n0.390093 0.335807 0.135388 H\n0.135535 0.332715 0.727940 H\n0.635535 0.667285 0.772060 H\n0.864465 0.667285 0.272060 H\n0.364465 0.332715 0.227940 H\n0.487087 0.398030 0.677684 H\n0.987087 0.601970 0.822316 H\n0.512913 0.601970 0.322316 H\n0.012913 0.398030 0.177684 H\n0.368257 0.345295 0.748796 H\n0.868257 0.654705 0.751204 H\n0.631743 0.654705 0.251204 H\n0.131743 0.345295 0.248796 H\n0.374674 0.292310 0.670047 H\n0.874674 0.707690 0.829953 H\n0.625326 0.707690 0.329953 H\n0.125326 0.292310 0.170047 H\n0.122992 0.877421 0.796681 C\n0.622992 0.122579 0.703319 C\n0.877008 0.122579 0.203319 C\n0.377008 0.877421 0.296681 C\n0.271521 0.767218 0.738995 C\n0.771521 0.232782 0.761005 C\n0.728479 0.232782 0.261005 C\n0.228479 0.767218 0.238995 C\n0.384054 0.876616 0.809309 C\n0.884054 0.123384 0.690691 C\n0.615946 0.123384 0.190691 C\n0.115946 0.876616 0.309309 C\n0.273815 0.950936 0.697471 C\n0.773815 0.049064 0.802529 C\n0.726185 0.049064 0.302529 C\n0.226185 0.950936 0.197471 C\n0.277450 0.526822 0.692058 C\n0.777450 0.473178 0.807942 C\n0.722550 0.473178 0.307942 C\n0.222550 0.526822 0.192058 C\n0.291242 0.460335 0.581398 C\n0.791242 0.539665 0.918602 C\n0.708758 0.539665 0.418602 C\n0.208758 0.460335 0.081398 C\n0.130128 0.381142 0.675681 C\n0.630128 0.618858 0.824319 C\n0.869872 0.618858 0.324319 C\n0.369872 0.381142 0.175681 C\n0.384656 0.361519 0.691831 C\n0.884656 0.638481 0.808169 C\n0.615344 0.638481 0.308169 C\n0.115344 0.361519 0.191831 C\n0.262276 0.868130 0.760995 N\n0.762276 0.131870 0.739005 N\n0.737724 0.131870 0.239005 N\n0.237724 0.868130 0.260995 N\n0.270599 0.433373 0.659939 N\n0.770599 0.566627 0.840061 N\n0.729401 0.566627 0.340061 N\n0.229401 0.433373 0.159939 N\n0.268880 0.668774 0.430627 N\n0.768880 0.331226 0.069373 N\n0.731120 0.331226 0.569373 N\n0.231120 0.668774 0.930627 N\n",
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"elements": [
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],
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"density": 2.0884126763858037,
"density_atomic": 0.07003212414889665,
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"volume_molar": 8.599111954959715,
"formula_full": "Rb4 As28 H96 C32 N12",
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"updated_at": "2021-11-28T01:37:17.690000Z",
"spacegroup": 14
},
{
"id": "mp-1197646",
"created_at": "2022-09-04T14:45:37.371763Z",
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0.628390 Te\n0.011198 0.628390 0.800075 Te\n0.995842 0.288229 0.128004 Te\n0.004158 0.128004 0.288229 Te\n0.504158 0.788229 0.628004 Te\n0.495842 0.628004 0.788229 Te\n0.732711 0.626673 0.936568 Te\n0.267289 0.936568 0.626673 Te\n0.767289 0.126673 0.436568 Te\n0.232711 0.436568 0.126673 Te\n0.743953 0.460091 0.124021 Te\n0.256047 0.124021 0.460091 Te\n0.756047 0.960091 0.624021 Te\n0.243953 0.624021 0.960091 Te\n0.505561 0.285479 0.901624 Te\n0.494439 0.901624 0.285479 Te\n0.994439 0.785479 0.401624 Te\n0.005561 0.401624 0.785479 Te\n0.997296 0.290996 0.903814 Te\n0.002704 0.903814 0.290996 Te\n0.502704 0.790996 0.403814 Te\n0.497296 0.403814 0.790996 Te\n0.757433 0.849188 0.961753 Te\n0.242567 0.961753 0.849188 Te\n0.742567 0.349188 0.461753 Te\n0.257433 0.461753 0.349188 Te\n0.748890 0.459008 0.343709 Te\n0.251110 0.343709 0.459008 Te\n0.751110 0.959008 0.843709 Te\n0.248890 0.843709 0.959008 Te\n0.753218 0.196039 0.183808 Te\n0.246782 0.183808 0.196039 Te\n0.746782 0.696039 0.683808 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0.389575 O\n0.873632 0.895458 0.041915 O\n0.126368 0.041915 0.895458 O\n0.626368 0.395458 0.541915 O\n0.373632 0.541915 0.395458 O\n0.630181 0.537472 0.384726 O\n0.369819 0.384726 0.537472 O\n0.869819 0.037472 0.884726 O\n0.130181 0.884726 0.037472 O\n0.870818 0.534613 0.391812 O\n0.129182 0.391812 0.534613 O\n0.629182 0.034613 0.891812 O\n0.370818 0.891812 0.034613 O\n0.504265 0.299259 0.800037 O\n0.495735 0.800037 0.299259 O\n0.995735 0.799259 0.300037 O\n0.004265 0.300037 0.799259 O\n0.741355 0.451912 0.450632 O\n0.258645 0.450632 0.451912 O\n0.758645 0.951912 0.950632 O\n0.241355 0.950632 0.951912 O\n0.518636 0.239175 0.011141 O\n0.481364 0.011141 0.239175 O\n0.981364 0.739175 0.511141 O\n0.018636 0.511141 0.739175 O\n0.963404 0.258860 0.017058 O\n0.036596 0.017058 0.258860 O\n0.536596 0.758860 0.517058 O\n0.463404 0.517058 0.758860 O\n0.767928 0.739717 0.003451 O\n0.232072 0.003451 0.739717 O\n0.732072 0.239717 0.503451 O\n0.267928 0.503451 0.239717 O\n0.777653 0.491062 0.236539 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"elements": [
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],
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"density": 5.095071765243394,
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"volume": 3467.371835830225,
"volume_molar": 12.140117013156527,
"formula_full": "Ba24 Te40 Br8 O100",
"formula_reduced": "Ba6Te10Br2O25",
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"energy": -1042.39589355,
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"updated_at": "2021-11-28T01:37:03.923000Z",
"spacegroup": 41
},
{
"id": "mp-704853",
"created_at": "2022-09-04T14:44:18.190063Z",
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C\n0.524082 0.942319 0.205620 C\n0.102745 0.205472 0.497607 C\n0.279342 0.402976 0.192907 C\n0.184567 0.135521 0.005580 C\n0.523321 0.290738 0.454411 C\n0.024082 0.442319 0.294380 C\n0.749632 0.433701 0.293847 C\n0.926346 0.424043 0.847795 O\n0.243087 0.302125 0.354546 O\n0.868880 0.496710 0.698465 O\n0.361753 0.606262 0.851678 O\n0.307721 0.118648 0.446924 O\n0.484004 0.695116 0.985946 O\n0.627108 0.121810 0.071652 O\n0.573145 0.488478 0.929244 O\n0.857872 0.167804 0.941928 O\n0.686257 0.559755 0.479290 O\n0.071739 0.709081 0.251987 O\n0.860809 0.908680 0.268585 O\n0.926855 0.011522 0.429244 O\n0.426346 0.924043 0.652205 O\n0.426855 0.511522 0.070756 O\n0.320559 0.512900 0.696641 O\n0.984004 0.195116 0.514054 O\n0.368880 0.996710 0.801535 O\n0.139191 0.091320 0.731415 O\n0.179441 0.987100 0.196641 O\n0.138247 0.893738 0.351678 O\n0.389727 0.512429 0.392430 O\n0.131120 0.503290 0.301535 O\n0.861753 0.106262 0.648322 O\n0.186257 0.059755 0.020710 O\n0.631120 0.003290 0.198465 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"updated_at": "2021-11-28T01:36:38.496000Z",
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},
{
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Re\n0.500382 0.500353 0.874861 Re\n0.501436 0.000848 0.937036 Re\n-0.000042 0.499897 0.812531 Re\n0.501410 0.501419 0.937041 Re\n0.000843 0.501427 0.937040 Re\n0.001097 0.001115 0.000305 Pb\n0.001112 0.495363 0.000303 Pb\n0.495335 0.001123 0.000305 Pb\n0.001985 0.002015 0.125309 Pb\n0.001566 0.001634 0.061899 Pb\n0.493505 0.002024 0.125307 Pb\n0.002169 0.002124 0.250231 Pb\n0.493875 0.002139 0.250229 Pb\n0.002315 0.002336 0.186625 Pb\n0.002000 0.493515 0.125308 Pb\n0.006336 0.006355 0.435124 Pb\n0.494995 -0.000155 0.375662 Pb\n-0.002424 -0.002420 0.500546 Pb\n0.002121 0.002129 0.311699 Pb\n0.002148 0.493903 0.250228 Pb\n0.998539 0.998558 0.563047 Pb\n-0.002400 0.500460 0.500548 Pb\n-0.000164 -0.000146 0.375666 Pb\n0.500450 -0.002397 0.500549 Pb\n-0.000157 0.495001 0.375663 Pb\n0.499749 0.000115 0.624997 Pb\n0.000674 0.000558 0.812269 Pb\n0.000172 0.000148 0.624996 Pb\n0.500238 0.999755 0.750052 Pb\n0.001662 0.001668 0.874404 Pb\n0.000142 0.499765 0.624994 Pb\n0.999830 0.999485 0.750033 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{
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{
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Ru\n0.000176 0.000176 0.874950 Ru\n0.000043 0.000043 0.812484 Ru\n-0.000010 -0.000010 0.687500 Ru\n0.500039 0.000146 0.874955 Ru\n0.000250 0.000250 0.937406 Ru\n0.078413 0.669597 0.010337 O\n0.080309 0.080309 0.083752 O\n0.669597 0.078413 0.010337 O\n0.364661 0.364661 0.050749 O\n0.080508 0.669584 0.083671 O\n0.080964 0.671710 0.134562 O\n0.327658 0.921872 0.041078 O\n0.328740 0.328740 0.115258 O\n0.080484 0.080484 0.208725 O\n0.669392 0.669392 0.010340 O\n0.669584 0.080508 0.083671 O\n0.921872 0.327658 0.041078 O\n0.671710 0.080964 0.134562 O\n0.383980 0.383980 0.168508 O\n0.080392 0.669248 0.208745 O\n0.328103 0.920655 0.115282 O\n0.079317 0.671440 0.259708 O\n0.328615 0.328615 0.240465 O\n0.330748 0.919438 0.166302 O\n0.078198 0.078198 0.333901 O\n0.671030 0.671030 0.134593 O\n0.920655 0.328103 0.115282 O\n0.669248 0.080392 0.208745 O\n0.921904 0.921904 0.041051 O\n0.671440 0.079317 0.259708 O\n0.616002 0.616002 0.206500 O\n0.919438 0.330748 0.166302 O\n0.328760 0.919000 0.240450 O\n0.078183 0.672362 0.333909 O\n0.078985 0.670721 0.384936 O\n0.330724 0.330724 0.364636 O\n0.079241 0.079241 0.458878 O\n0.330272 0.919718 0.291284 O\n0.672362 0.078183 0.333909 O\n0.671539 0.671539 0.259706 O\n0.919671 0.919671 0.166209 O\n0.919000 0.328760 0.240450 O\n0.670721 0.078985 0.384936 O\n0.378518 0.378518 0.420556 O\n0.635316 0.635316 0.324257 O\n0.919718 0.330272 0.291284 O\n0.079289 0.670558 0.458858 O\n0.330783 0.921435 0.364636 O\n0.328714 0.920794 0.416212 O\n0.078956 0.671322 0.509827 O\n0.079607 0.079607 0.583786 O\n0.329056 0.329056 0.490124 O\n0.921435 0.330783 0.364636 O\n0.670558 0.079289 0.458858 O\n0.670797 0.670797 0.384931 O\n0.919683 0.919683 0.291298 O\n0.920794 0.328714 0.416212 O\n0.671322 0.078956 0.509827 O\n0.079628 0.670554 0.583773 O\n0.625289 0.625289 0.453017 O\n0.374879 0.374879 0.546921 O\n0.328902 0.920940 0.490131 O\n0.079141 0.670761 0.634935 O\n0.329550 0.329550 0.615017 O\n0.079296 0.079296 0.708829 O\n0.328938 0.920846 0.541172 O\n0.670554 0.079628 0.583773 O\n0.920940 0.328902 0.490131 O\n0.920760 0.920760 0.416222 O\n0.671175 0.671175 0.509831 O\n0.670761 0.079141 0.634935 O\n0.920846 0.328938 0.541172 O\n0.079221 0.670709 0.708857 O\n0.329451 0.920794 0.615019 O\n0.374911 0.374911 0.671908 O\n0.624956 0.624956 0.578142 O\n0.329210 0.329210 0.740075 O\n0.079047 0.079047 0.833846 O\n0.329354 0.920699 0.666155 O\n0.079244 0.670356 0.759971 O\n0.670644 0.670644 0.634943 O\n0.920885 0.920885 0.541153 O\n0.920794 0.329451 0.615019 O\n0.670709 0.079221 0.708857 O\n0.670356 0.079244 0.759971 O\n0.625172 0.625172 0.703061 O\n0.375082 0.375082 0.796844 O\n0.329420 0.920913 0.740066 O\n0.920699 0.329354 0.666155 O\n0.079058 0.671126 0.833846 O\n0.329346 0.920459 0.791215 O\n0.328749 0.328749 0.865181 O\n0.079087 0.079087 0.958836 O\n0.079053 0.670980 0.884872 O\n0.920913 0.329420 0.740066 O\n0.671126 0.079058 0.833846 O\n0.670558 0.670558 0.759963 O\n0.920749 0.920749 0.666140 O\n0.670980 0.079053 0.884872 O\n0.374707 0.374707 0.921985 O\n0.625109 0.625109 0.828085 O\n0.920459 0.329346 0.791215 O\n0.328747 0.921048 0.865184 O\n0.079160 0.671227 0.958806 O\n0.329166 0.329166 0.990080 O\n0.329545 0.920745 0.916122 O\n0.920395 0.920395 0.791243 O\n0.921048 0.328747 0.865184 O\n0.671227 0.079160 0.958806 O\n0.671001 0.671001 0.884869 O\n0.920745 0.329545 0.916122 O\n0.621470 0.621470 0.954448 O\n0.328927 0.921108 0.990090 O\n0.921108 0.328927 0.990090 O\n0.920724 0.920724 0.916125 O\n",
"nsites": 174,
"nelements": 3,
"elements": [
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-O-Ru",
"density": 8.726296698710428,
"density_atomic": 0.07827620693972938,
"volume": 2222.897695259754,
"volume_molar": 7.693449894214842,
"formula_full": "Bi32 Ru32 O110",
"formula_reduced": "Bi16Ru16O55",
"formula_anonymous": "A16B16C55",
"energy": -1231.84426433,
"energy_per_atom": -7.079564737528735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1156.27426433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.145826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.701000Z",
"spacegroup": 166
},
{
"id": "mp-667344",
"created_at": "2022-09-04T14:47:46.987401Z",
"structure_string": "Rb18 Nb30 P12 O114\n1.0\n18.622291 -6.607866 0.000000\n18.622291 6.607866 0.000000\n16.277580 0.000000 11.202410\nRb Nb P O\n18 30 12 114\ndirect\n0.681381 0.328564 0.026270 Rb\n0.077357 0.750000 0.422643 Rb\n0.473730 0.171436 0.818619 Rb\n0.922643 0.250000 0.577357 Rb\n0.181381 0.526270 0.828564 Rb\n0.250000 0.577357 0.922643 Rb\n0.171436 0.818619 0.473730 Rb\n0.973730 0.318619 0.671436 Rb\n0.328564 0.026270 0.681381 Rb\n0.818619 0.473730 0.171436 Rb\n0.526270 0.828564 0.181381 Rb\n0.026270 0.681381 0.328564 Rb\n0.828564 0.181381 0.526270 Rb\n0.577357 0.922643 0.250000 Rb\n0.671436 0.973730 0.318619 Rb\n0.422643 0.077357 0.750000 Rb\n0.318619 0.671436 0.973730 Rb\n0.750000 0.422643 0.077357 Rb\n0.267277 0.132707 0.454862 Nb\n0.275854 0.466238 0.594946 Nb\n0.466238 0.594946 0.275854 Nb\n0.033762 0.224146 0.905054 Nb\n0.594946 0.275854 0.466238 Nb\n0.533762 0.405054 0.724146 Nb\n0.724146 0.533762 0.405054 Nb\n0.224146 0.905054 0.033762 Nb\n0.775854 0.094946 0.966238 Nb\n0.454862 0.267277 0.132707 Nb\n0.954862 0.632707 0.767277 Nb\n0.340771 0.340771 0.340771 Nb\n0.867293 0.545138 0.732723 Nb\n0.500000 0.500000 0.500000 Nb\n0.159229 0.159229 0.159229 Nb\n0.367293 0.232723 0.045138 Nb\n0.045138 0.367293 0.232723 Nb\n0.132707 0.454862 0.267277 Nb\n0.732723 0.867293 0.545138 Nb\n0.840771 0.840771 0.840771 Nb\n0.094946 0.966238 0.775854 Nb\n0.545138 0.732723 0.867293 Nb\n0.767277 0.954862 0.632707 Nb\n0.232723 0.045138 0.367293 Nb\n0.966238 0.775854 0.094946 Nb\n0.905054 0.033762 0.224146 Nb\n0.659229 0.659229 0.659229 Nb\n0.000000 0.000000 0.000000 Nb\n0.632707 0.767277 0.954862 Nb\n0.405054 0.724146 0.533762 Nb\n0.401192 0.836945 0.615963 P\n0.336945 0.901192 0.115963 P\n0.163055 0.384037 0.598808 P\n0.884037 0.663055 0.098808 P\n0.901192 0.115963 0.336945 P\n0.115963 0.336945 0.901192 P\n0.663055 0.098808 0.884037 P\n0.836945 0.615963 0.401192 P\n0.615963 0.401192 0.836945 P\n0.384037 0.598808 0.163055 P\n0.098808 0.884037 0.663055 P\n0.598808 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0.747732 O\n0.376311 0.848788 0.909403 O\n0.252268 0.003446 0.147075 O\n0.876311 0.409403 0.348788 O\n0.211593 0.351828 0.092700 O\n0.747732 0.996554 0.852925 O\n0.496554 0.247732 0.352925 O\n0.788407 0.648172 0.907300 O\n0.815488 0.946646 0.702893 O\n0.092700 0.211593 0.351828 O\n0.909403 0.376311 0.848788 O\n0.602090 0.353319 0.483330 O\n0.296973 0.916438 0.060174 O\n0.232123 0.340275 0.782242 O\n0.340275 0.782242 0.232123 O\n0.446646 0.315488 0.202893 O\n0.899029 0.022984 0.462910 O\n0.148172 0.288407 0.407300 O\n0.683193 0.426717 0.570643 O\n0.553354 0.684512 0.797107 O\n0.752268 0.647075 0.503446 O\n0.560174 0.416438 0.796973 O\n0.016670 0.146681 0.897910 O\n0.516670 0.397910 0.646681 O\n0.983330 0.853319 0.102090 O\n0.600971 0.037090 0.477016 O\n0.409403 0.348788 0.876311 O\n0.102090 0.983330 0.853319 O\n0.946646 0.702893 0.815488 O\n0.702893 0.815488 0.946646 O\n0.684512 0.797107 0.553354 O\n0.522984 0.399029 0.962910 O\n0.782242 0.232123 0.340275 O\n0.590597 0.651212 0.123689 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O\n0.659725 0.217758 0.767877 O\n0.853319 0.102090 0.983330 O\n0.462910 0.899029 0.022984 O\n0.203027 0.439826 0.583562 O\n0.348788 0.876311 0.409403 O\n0.407300 0.148172 0.288407 O\n0.711593 0.592700 0.851828 O\n0.053354 0.297107 0.184512 O\n0.852925 0.747732 0.996554 O\n0.022984 0.462910 0.899029 O\n0.926717 0.183193 0.070643 O\n0.416438 0.796973 0.560174 O\n0.840275 0.732123 0.282242 O\n0.907300 0.788407 0.648172 O\n0.750000 0.939348 0.560652 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"P",
"O"
],
"chemical_system": "Nb-O-P-Rb",
"density": 3.9277399214724156,
"density_atomic": 0.0631122194113936,
"volume": 2756.993837687602,
"volume_molar": 9.541956876440997,
"formula_full": "Rb18 Nb30 P12 O114",
"formula_reduced": "Rb3Nb5P2O19",
"formula_anonymous": "A2B3C5D19",
"energy": -1458.60265089,
"energy_per_atom": -8.382773855689654,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1380.28465089,
"band_gap": 2.7304,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0112226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.283000Z",
"spacegroup": 167
}
]
}