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{
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{
"id": "mp-1195518",
"created_at": "2022-09-04T14:45:24.063766Z",
"structure_string": "Na48 Tm16 Si48 O144\n1.0\n0.000000 0.000000 -15.131681\n0.000000 -15.223111 0.000000\n-15.312442 0.000000 0.000000\nNa Tm Si O\n48 16 48 144\ndirect\n0.890108 0.131116 0.152611 Na\n0.390108 0.868884 0.347389 Na\n0.109892 0.368884 0.652611 Na\n0.609892 0.631116 0.847389 Na\n0.127378 0.331518 0.117304 Na\n0.627378 0.668482 0.382696 Na\n0.872622 0.168482 0.617304 Na\n0.372622 0.831518 0.882696 Na\n0.138132 0.407981 0.392654 Na\n0.638132 0.592019 0.107346 Na\n0.861868 0.092019 0.892654 Na\n0.361868 0.907981 0.607346 Na\n0.496832 0.053059 0.447532 Na\n0.996832 0.946941 0.052468 Na\n0.503168 0.446941 0.947532 Na\n0.003168 0.553059 0.552468 Na\n0.397883 0.377053 0.161868 Na\n0.897883 0.622947 0.338132 Na\n0.602117 0.122947 0.661868 Na\n0.102117 0.877053 0.838132 Na\n0.347872 0.098467 0.120511 Na\n0.847872 0.901533 0.379489 Na\n0.652128 0.401533 0.620511 Na\n0.152128 0.598467 0.879489 Na\n0.852929 0.380738 0.149604 Na\n0.352929 0.619262 0.350396 Na\n0.147071 0.119262 0.649604 Na\n0.647071 0.880738 0.850396 Na\n0.995656 0.492690 0.004121 Na\n0.495656 0.507310 0.495879 Na\n0.004345 0.007310 0.504121 Na\n0.504344 0.992690 0.995879 Na\n0.629316 0.156023 0.098043 Na\n0.129316 0.843977 0.401957 Na\n0.370684 0.343977 0.598043 Na\n0.870684 0.656023 0.901957 Na\n0.701538 0.252083 0.294764 Na\n0.201538 0.747917 0.205236 Na\n0.298462 0.247917 0.794764 Na\n0.798462 0.752083 0.705236 Na\n0.879566 0.370960 0.411110 Na\n0.379566 0.629040 0.088890 Na\n0.120434 0.129040 0.911110 Na\n0.620434 0.870960 0.588890 Na\n0.249254 0.208470 0.289756 Na\n0.749254 0.791530 0.210244 Na\n0.750746 0.291530 0.789756 Na\n0.250746 0.708470 0.710244 Na\n0.866734 0.124986 0.377950 Tm\n0.366734 0.875014 0.122050 Tm\n0.133266 0.375014 0.877950 Tm\n0.633266 0.624986 0.622050 Tm\n0.613697 0.370175 0.128743 Tm\n0.113697 0.629825 0.371257 Tm\n0.386303 0.129825 0.628743 Tm\n0.886303 0.870175 0.871257 Tm\n0.359095 0.387122 0.379305 Tm\n0.859095 0.612878 0.120695 Tm\n0.640905 0.112878 0.879305 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Si\n0.777735 0.996982 0.716215 Si\n0.491497 0.224881 0.279270 Si\n0.991497 0.775119 0.220730 Si\n0.508503 0.275119 0.779270 Si\n0.008503 0.724881 0.720730 Si\n0.021678 0.249484 0.488892 Si\n0.521678 0.750516 0.011108 Si\n0.978322 0.250516 0.988892 Si\n0.478322 0.749484 0.511108 Si\n0.021917 0.472419 0.230071 Si\n0.521917 0.527581 0.269929 Si\n0.978083 0.027581 0.730071 Si\n0.478083 0.972419 0.769929 Si\n0.276749 0.259392 0.012694 Si\n0.776749 0.740608 0.487306 Si\n0.723251 0.240608 0.512694 Si\n0.223251 0.759392 0.987306 Si\n0.015314 0.266730 0.282713 Si\n0.515314 0.733270 0.217287 Si\n0.984686 0.233270 0.782713 Si\n0.484686 0.766730 0.717287 Si\n0.958596 0.014784 0.352256 O\n0.458596 0.985216 0.147744 O\n0.041404 0.485216 0.852256 O\n0.541404 0.514784 0.647744 O\n0.226463 0.207218 0.090396 O\n0.726463 0.792782 0.409604 O\n0.773537 0.292782 0.590396 O\n0.273537 0.707218 0.909604 O\n0.779587 0.237793 0.422737 O\n0.279587 0.762207 0.077263 O\n0.220413 0.262207 0.922737 O\n0.720413 0.737793 0.577263 O\n0.458747 0.338674 0.476061 O\n0.958747 0.661326 0.023939 O\n0.541253 0.161326 0.976061 O\n0.041253 0.838674 0.523939 O\n0.039666 0.288012 0.387623 O\n0.539666 0.711988 0.112377 O\n0.960334 0.211988 0.887623 O\n0.460334 0.788012 0.612377 O\n0.266033 0.425422 0.274212 O\n0.766033 0.574578 0.225788 O\n0.733967 0.074578 0.774212 O\n0.233967 0.925422 0.725788 O\n0.463759 0.125453 0.243281 O\n0.963759 0.874547 0.256719 O\n0.536241 0.374547 0.743281 O\n0.036241 0.625453 0.756719 O\n0.401847 0.283574 0.283910 O\n0.901847 0.716426 0.216090 O\n0.598153 0.216426 0.783910 O\n0.098153 0.783574 0.716090 O\n0.021525 0.170410 0.043670 O\n0.521525 0.829590 0.456330 O\n0.978475 0.329590 0.543670 O\n0.478475 0.670410 0.956330 O\n0.778007 0.485498 0.377521 O\n0.278007 0.514502 0.122479 O\n0.221993 0.014502 0.877521 O\n0.721993 0.985498 0.622479 O\n0.716670 0.280084 0.082715 O\n0.216670 0.719916 0.417285 O\n0.283330 0.219916 0.582715 O\n0.783330 0.780084 0.917285 O\n0.121881 0.469211 0.184333 O\n0.621881 0.530789 0.315667 O\n0.878119 0.030789 0.684333 O\n0.378119 0.969211 0.815667 O\n0.878827 0.268551 0.032159 O\n0.378827 0.731449 0.467841 O\n0.121173 0.231449 0.532159 O\n0.621173 0.768551 0.967841 O\n0.615928 0.049333 0.201007 O\n0.115928 0.950667 0.298993 O\n0.384072 0.450667 0.701007 O\n0.884072 0.549333 0.798993 O\n0.325740 0.490690 0.477875 O\n0.825740 0.509310 0.022125 O\n0.674260 0.009310 0.977875 O\n0.174260 0.990690 0.522125 O\n0.532706 0.207545 0.378998 O\n0.032706 0.792455 0.121002 O\n0.467294 0.292455 0.878998 O\n0.967294 0.707545 0.621002 O\n0.816378 0.026016 0.472433 O\n0.316378 0.973984 0.027567 O\n0.183622 0.473984 0.972433 O\n0.683622 0.526016 0.527567 O\n0.226188 0.066989 0.223065 O\n0.726188 0.933011 0.276935 O\n0.773812 0.433011 0.723065 O\n0.273812 0.566989 0.776935 O\n0.994247 0.366864 0.242552 O\n0.494247 0.633136 0.257448 O\n0.005753 0.133136 0.742552 O\n0.505753 0.866864 0.757448 O\n0.375141 0.212163 0.002978 O\n0.875141 0.787837 0.497022 O\n0.624859 0.287837 0.502978 O\n0.124859 0.712163 0.997022 O\n0.232485 0.134937 0.435208 O\n0.732485 0.865063 0.064792 O\n0.767515 0.365063 0.935208 O\n0.267515 0.634937 0.564792 O\n0.962288 0.161434 0.487374 O\n0.462288 0.838566 0.012626 O\n0.037712 0.338566 0.987374 O\n0.537712 0.661434 0.512626 O\n0.011161 0.030071 0.181719 O\n0.511161 0.969929 0.318281 O\n0.988839 0.469929 0.681719 O\n0.488839 0.530071 0.818281 O\n0.651283 0.467014 0.021417 O\n0.151283 0.532986 0.478583 O\n0.348717 0.032986 0.521417 O\n0.848717 0.967014 0.978583 O\n0.527364 0.479459 0.175618 O\n0.027364 0.520541 0.324382 O\n0.472636 0.020541 0.675618 O\n0.972636 0.979459 0.824382 O\n0.296084 0.362470 0.047278 O\n0.796084 0.637530 0.452722 O\n0.703916 0.137530 0.547278 O\n0.203916 0.862470 0.952722 O\n0.717408 0.403683 0.232651 O\n0.217408 0.596317 0.267349 O\n0.282592 0.096317 0.732651 O\n0.782592 0.903683 0.767349 O\n0.769860 0.022639 0.126119 O\n0.269860 0.977361 0.373881 O\n0.230140 0.477361 0.626119 O\n0.730140 0.522639 0.873881 O\n0.140782 0.015723 0.027027 O\n0.640782 0.984277 0.472973 O\n0.859218 0.484277 0.527027 O\n0.359218 0.515723 0.972973 O\n0.247476 0.307033 0.429823 O\n0.747476 0.692967 0.070177 O\n0.752524 0.192967 0.929823 O\n0.252524 0.807033 0.570177 O\n0.505794 0.324439 0.044051 O\n0.005794 0.675561 0.455949 O\n0.494206 0.175561 0.544051 O\n0.994206 0.824439 0.955949 O\n0.569291 0.265307 0.218258 O\n0.069291 0.734693 0.281742 O\n0.430709 0.234693 0.718258 O\n0.930709 0.765307 0.781742 O\n0.767843 0.107477 0.272917 O\n0.267843 0.892523 0.227083 O\n0.232157 0.392523 0.772917 O\n0.732157 0.607477 0.727083 O\n0.923071 0.214432 0.278874 O\n0.423071 0.785568 0.221126 O\n0.076929 0.285568 0.778874 O\n0.576929 0.714432 0.721126 O\n0.451097 0.491010 0.338827 O\n0.951097 0.508990 0.161173 O\n0.548903 0.008990 0.838827 O\n0.048903 0.991010 0.661173 O\n0.098304 0.225526 0.230825 O\n0.598304 0.774474 0.269175 O\n0.901696 0.274474 0.730825 O\n0.401696 0.725526 0.769175 O\n",
"nsites": 256,
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"elements": [
"Na",
"Tm",
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],
"chemical_system": "Na-O-Si-Tm",
"density": 3.5112683597303413,
"density_atomic": 0.07257798681036122,
"volume": 3527.2403004081875,
"volume_molar": 8.297475618516716,
"formula_full": "Na48 Tm16 Si48 O144",
"formula_reduced": "Na3Tm(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -1908.61630587,
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"is_magnetic": false,
"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:37:08.582000Z",
"spacegroup": 19
},
{
"id": "mp-1223509",
"created_at": "2022-09-04T14:47:24.793877Z",
"structure_string": "K2 C2 S2 N2\n1.0\n-3.375387 3.379479 3.955236\n3.375387 -3.379479 3.955236\n3.375387 3.379479 -3.955236\nK C S N\n2 2 2 2\ndirect\n0.000000 0.250255 0.250255 K\n0.500000 0.750255 0.250255 K\n0.272830 0.023299 0.796130 C\n0.727170 0.523299 0.750469 C\n0.100423 0.851647 0.452070 S\n0.899577 0.351647 0.751224 S\n0.395589 0.149000 0.044588 N\n0.604411 0.649000 0.753411 N\n",
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],
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"density": 1.7883536165684397,
"density_atomic": 0.04432862579237233,
"volume": 180.47029108167317,
"volume_molar": 13.585218698650104,
"formula_full": "K2 C2 S2 N2",
"formula_reduced": "KCSN",
"formula_anonymous": "ABCD",
"energy": -50.62018767,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:06.734000Z",
"spacegroup": 46
},
{
"id": "mp-7079",
"created_at": "2022-09-04T14:47:57.562177Z",
"structure_string": "Ca1 Zr1 Si2 O7\n1.0\n4.398844 3.456811 0.000000\n-4.398844 3.456811 0.000000\n0.000000 0.965858 4.647474\nCa Zr Si O\n1 1 2 7\ndirect\n0.295407 0.704593 0.500000 Ca\n0.684471 0.315529 0.500000 Zr\n0.794973 0.780316 0.916704 Si\n0.219684 0.205027 0.083296 Si\n0.883704 0.591807 0.709288 O\n0.408193 0.116296 0.290712 O\n0.656269 0.963437 0.736445 O\n0.036563 0.343731 0.263555 O\n0.058501 0.941499 0.000000 O\n0.376758 0.375123 0.782531 O\n0.624877 0.623242 0.217469 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 3.5183538832498282,
"density_atomic": 0.07782722129757666,
"volume": 141.33872206410783,
"volume_molar": 7.737833446441591,
"formula_full": "Ca1 Zr1 Si2 O7",
"formula_reduced": "CaZrSi2O7",
"formula_anonymous": "ABC2D7",
"energy": -94.5953015,
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"updated_at": "2021-11-28T01:38:17.014000Z",
"spacegroup": 5
},
{
"id": "mp-558347",
"created_at": "2022-09-04T14:47:58.921927Z",
"structure_string": "K8 Ba2 Si6 O18\n1.0\n4.112441 -6.070586 0.000000\n4.112441 6.070586 0.000000\n0.000000 0.000000 11.290372\nK Ba Si O\n8 2 6 18\ndirect\n0.489776 0.510224 0.000000 K\n0.327338 0.774111 0.750000 K\n0.960413 0.039587 0.000000 K\n0.225889 0.672662 0.250000 K\n0.960413 0.039587 0.500000 K\n0.489776 0.510224 0.500000 K\n0.752360 0.765439 0.250000 K\n0.234561 0.247640 0.750000 K\n0.740175 0.266017 0.750000 Ba\n0.733983 0.259825 0.250000 Ba\n0.807758 0.736640 0.750000 Si\n0.019069 0.586985 0.527058 Si\n0.263360 0.192242 0.250000 Si\n0.413015 0.980931 0.472942 Si\n0.413015 0.980931 0.027058 Si\n0.019069 0.586985 0.972942 Si\n0.050937 0.399982 0.913954 O\n0.244811 0.755189 0.000000 O\n0.309644 0.075738 0.368030 O\n0.600018 0.949063 0.413954 O\n0.924262 0.690356 0.868030 O\n0.444389 0.113166 0.591472 O\n0.420859 0.416797 0.250000 O\n0.886834 0.555611 0.408528 O\n0.886834 0.555611 0.091472 O\n0.600018 0.949063 0.086046 O\n0.032907 0.155332 0.250000 O\n0.244811 0.755189 0.500000 O\n0.583203 0.579141 0.750000 O\n0.309644 0.075738 0.131970 O\n0.444389 0.113166 0.908528 O\n0.924262 0.690356 0.631970 O\n0.050937 0.399982 0.586046 O\n0.844668 0.967093 0.750000 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Ba-K-O-Si",
"density": 3.0750853491866015,
"density_atomic": 0.06031292258399202,
"volume": 563.7266201559287,
"volume_molar": 9.984826637464868,
"formula_full": "K8 Ba2 Si6 O18",
"formula_reduced": "K4Ba(SiO3)3",
"formula_anonymous": "AB3C4D9",
"energy": -232.50909087,
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"energy_above_hull": null,
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"energy_uncorrected": -220.14309087,
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"updated_at": "2021-11-28T01:38:25.998000Z",
"spacegroup": 40
},
{
"id": "mp-3393",
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