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{
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"results": [
{
"id": "mp-27851",
"created_at": "2022-09-04T14:42:40.285226Z",
"structure_string": "Hg6 Se4 Cl4\n1.0\n-4.686698 4.686698 4.686698\n4.686698 -4.686698 4.686698\n4.686698 4.686698 -4.686698\nHg Se Cl\n6 4 4\ndirect\n0.939946 0.250000 0.189946 Hg\n0.750000 0.310054 0.560054 Hg\n0.189946 0.939946 0.250000 Hg\n0.250000 0.189946 0.939946 Hg\n0.310054 0.560054 0.750000 Hg\n0.560054 0.750000 0.310054 Hg\n0.540573 0.500000 0.000000 Se\n0.959427 0.959427 0.959427 Se\n0.500000 0.000000 0.540573 Se\n0.000000 0.540573 0.500000 Se\n0.014027 0.500000 0.000000 Cl\n0.485973 0.485973 0.485973 Cl\n0.000000 0.014027 0.500000 Cl\n0.500000 0.000000 0.014027 Cl\n",
"nsites": 14,
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"density": 6.698969934257641,
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"volume": 411.77587602191153,
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"formula_full": "Hg6 Se4 Cl4",
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"spacegroup": 199
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{
"id": "mp-562762",
"created_at": "2022-09-04T14:42:41.183004Z",
"structure_string": "Ba8 Co4 Se8 Cl8 O24\n1.0\n-5.445420 6.885466 0.000000\n-5.445420 -6.885466 0.000000\n-5.445420 0.000000 12.930899\nBa Co Se Cl O\n8 4 8 8 24\ndirect\n0.235468 0.533210 0.731322 Ba\n0.735468 0.033210 0.731322 Ba\n0.264532 0.966790 0.268678 Ba\n0.764532 0.466790 0.268678 Ba\n0.216790 0.014532 0.768678 Ba\n0.716790 0.514532 0.768678 Ba\n0.783210 0.985468 0.231322 Ba\n0.283210 0.485468 0.231322 Ba\n0.250000 0.250000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.750000 0.750000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.413414 0.659375 0.427211 Se\n0.913414 0.159375 0.427211 Se\n0.086586 0.840625 0.572789 Se\n0.586586 0.340625 0.572789 Se\n0.590625 0.336586 0.072789 Se\n0.090625 0.836586 0.072789 Se\n0.409375 0.663414 0.927211 Se\n0.909375 0.163414 0.927211 Se\n0.960435 0.642216 0.897349 Cl\n0.460435 0.142216 0.897349 Cl\n0.539565 0.857784 0.102651 Cl\n0.039565 0.357784 0.102651 Cl\n0.607784 0.789565 0.602651 Cl\n0.107784 0.289565 0.602651 Cl\n0.392216 0.210435 0.397349 Cl\n0.892216 0.710435 0.397349 Cl\n0.381349 0.793073 0.825578 O\n0.881349 0.293073 0.825578 O\n0.618651 0.206927 0.174422 O\n0.118651 0.706927 0.174422 O\n0.543073 0.631349 0.325578 O\n0.043073 0.131349 0.325578 O\n0.956927 0.868651 0.674422 O\n0.456927 0.368651 0.674422 O\n0.116879 0.016697 0.108290 O\n0.616879 0.516697 0.108290 O\n0.475168 0.874987 0.391710 O\n0.975168 0.374987 0.391710 O\n0.233303 0.633121 0.391710 O\n0.733303 0.133121 0.391710 O\n0.024832 0.625013 0.608290 O\n0.524832 0.125013 0.608290 O\n0.383121 0.483303 0.891710 O\n0.883121 0.983303 0.891710 O\n0.375013 0.274832 0.108290 O\n0.875013 0.774832 0.108290 O\n0.266697 0.866879 0.608290 O\n0.766697 0.366879 0.608290 O\n0.124987 0.225168 0.891710 O\n0.624987 0.725168 0.891710 O\n",
"nsites": 52,
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"elements": [
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"Co",
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"Cl",
"O"
],
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"density": 4.5100546517249915,
"density_atomic": 0.05362655619345378,
"volume": 969.668829980689,
"volume_molar": 11.22977343216965,
"formula_full": "Ba8 Co4 Se8 Cl8 O24",
"formula_reduced": "Ba2CoSe2(ClO3)2",
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"total_magnetization": 7.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.804000Z",
"spacegroup": 58
},
{
"id": "mp-30543",
"created_at": "2022-09-04T14:42:28.362426Z",
"structure_string": "Rb4 Ag28 S16\n1.0\n11.214376 0.000000 0.000000\n0.000000 11.214376 0.000000\n0.000000 0.000000 8.525210\nRb Ag S\n4 28 16\ndirect\n0.500000 0.000000 0.124287 Rb\n0.000000 0.500000 0.875713 Rb\n0.500000 0.000000 0.623680 Rb\n0.000000 0.500000 0.376320 Rb\n0.862883 0.018937 0.123040 Ag\n0.018937 0.137117 0.876960 Ag\n0.981063 0.862883 0.876960 Ag\n0.637117 0.481063 0.876960 Ag\n0.362883 0.518937 0.876960 Ag\n0.040343 0.142173 0.383689 Ag\n0.959657 0.857827 0.383689 Ag\n0.642173 0.459657 0.383689 Ag\n0.142173 0.959657 0.616311 Ag\n0.459657 0.357827 0.616311 Ag\n0.540343 0.642173 0.616311 Ag\n0.857827 0.040343 0.616311 Ag\n0.518937 0.637117 0.123040 Ag\n0.481063 0.362883 0.123040 Ag\n0.137117 0.981063 0.123040 Ag\n0.211588 0.227572 0.661344 Ag\n0.727572 0.288412 0.661344 Ag\n0.272428 0.711588 0.661344 Ag\n0.788412 0.772428 0.661344 Ag\n0.288412 0.272428 0.338656 Ag\n0.772428 0.211588 0.338656 Ag\n0.227572 0.788412 0.338656 Ag\n0.711588 0.727572 0.338656 Ag\n0.250000 0.750000 0.000000 Ag\n0.250000 0.250000 0.000000 Ag\n0.750000 0.750000 0.000000 Ag\n0.750000 0.250000 0.000000 Ag\n0.357827 0.540343 0.383689 Ag\n0.054557 0.751838 0.624407 S\n0.942038 0.242953 0.132751 S\n0.742953 0.557962 0.132751 S\n0.257047 0.442038 0.132751 S\n0.251838 0.445443 0.624407 S\n0.748162 0.554557 0.624407 S\n0.945443 0.248162 0.624407 S\n0.445443 0.748162 0.375593 S\n0.248162 0.054557 0.375593 S\n0.057962 0.757047 0.132751 S\n0.751838 0.945443 0.375593 S\n0.442038 0.742953 0.867249 S\n0.242953 0.057962 0.867249 S\n0.757047 0.942038 0.867249 S\n0.557962 0.257047 0.867249 S\n0.554557 0.251838 0.375593 S\n",
"nsites": 48,
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"elements": [
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"Ag",
"S"
],
"chemical_system": "Ag-Rb-S",
"density": 6.00192049052954,
"density_atomic": 0.0447698794805658,
"volume": 1072.1494128845347,
"volume_molar": 13.451322250295888,
"formula_full": "Rb4 Ag28 S16",
"formula_reduced": "RbAg7S4",
"formula_anonymous": "AB4C7",
"energy": -167.81044416,
"energy_per_atom": -3.49605092,
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"updated_at": "2021-11-28T01:35:48.083000Z",
"spacegroup": 85
},
{
"id": "mp-11123",
"created_at": "2022-09-04T14:42:28.366037Z",
"structure_string": "Cs2 Y2 Hg2 Se6\n1.0\n2.154142 -8.206354 0.000000\n2.154142 8.206354 0.000000\n0.000000 0.000000 11.189746\nCs Y Hg Se\n2 2 2 6\ndirect\n0.744657 0.255343 0.250000 Cs\n0.255343 0.744657 0.750000 Cs\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.454885 0.545115 0.250000 Hg\n0.545115 0.454885 0.750000 Hg\n0.060574 0.939426 0.250000 Se\n0.939426 0.060574 0.750000 Se\n0.617876 0.382124 0.540684 Se\n0.617876 0.382124 0.959316 Se\n0.382124 0.617876 0.040684 Se\n0.382124 0.617876 0.459316 Se\n",
"nsites": 12,
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"elements": [
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"Y",
"Hg",
"Se"
],
"chemical_system": "Cs-Hg-Se-Y",
"density": 5.534457439856658,
"density_atomic": 0.030332377073499325,
"volume": 395.6168674457141,
"volume_molar": 19.853837189902933,
"formula_full": "Cs2 Y2 Hg2 Se6",
"formula_reduced": "CsYHgSe3",
"formula_anonymous": "ABCD3",
"energy": -53.87973439,
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"updated_at": "2021-11-28T01:35:47.109000Z",
"spacegroup": 63
},
{
"id": "mp-557389",
"created_at": "2022-09-04T14:42:39.298429Z",
"structure_string": "K2 Mn10 Se12 O36\n1.0\n5.218184 9.037719 0.000000\n-5.218184 9.037719 0.000000\n0.000000 0.239562 9.761169\nK Mn Se O\n2 10 12 36\ndirect\n0.999639 0.000361 0.750000 K\n0.000361 0.999639 0.250000 K\n0.330815 0.331920 0.166706 Mn\n0.624429 0.001405 0.249280 Mn\n0.375571 0.998595 0.750720 Mn\n0.998595 0.375571 0.250720 Mn\n0.386531 0.613469 0.250000 Mn\n0.001405 0.624429 0.749280 Mn\n0.668080 0.669185 0.333294 Mn\n0.669185 0.668080 0.833294 Mn\n0.331920 0.330815 0.666706 Mn\n0.613469 0.386531 0.750000 Mn\n0.305351 0.080644 0.416891 Se\n0.311825 0.613716 0.915776 Se\n0.080644 0.305351 0.916891 Se\n0.694649 0.919356 0.583109 Se\n0.612645 0.088864 0.910994 Se\n0.386284 0.688175 0.584224 Se\n0.911136 0.387355 0.589006 Se\n0.613716 0.311825 0.415776 Se\n0.387355 0.911136 0.089006 Se\n0.919356 0.694649 0.083109 Se\n0.688175 0.386284 0.084224 Se\n0.088864 0.612645 0.410994 Se\n0.459102 0.147476 0.810942 O\n0.841909 0.696351 0.925310 O\n0.392816 0.150986 0.311187 O\n0.453078 0.405189 0.311462 O\n0.865227 0.304002 0.142433 O\n0.311824 0.531711 0.072423 O\n0.693636 0.191653 0.848733 O\n0.171778 0.124191 0.864141 O\n0.607184 0.849014 0.688813 O\n0.304002 0.865227 0.642433 O\n0.468289 0.688176 0.427577 O\n0.828222 0.875809 0.135859 O\n0.405189 0.453078 0.811462 O\n0.150986 0.392816 0.811187 O\n0.464494 0.838451 0.930316 O\n0.838451 0.464494 0.430316 O\n0.540898 0.852524 0.189058 O\n0.158091 0.303649 0.074690 O\n0.852524 0.540898 0.689058 O\n0.535506 0.161549 0.069684 O\n0.695998 0.134773 0.357567 O\n0.306364 0.808347 0.151267 O\n0.594811 0.546922 0.188538 O\n0.808347 0.306364 0.651267 O\n0.191653 0.693636 0.348733 O\n0.161549 0.535506 0.569684 O\n0.849014 0.607184 0.188813 O\n0.303649 0.158091 0.574690 O\n0.531711 0.311824 0.572423 O\n0.546922 0.594811 0.688538 O\n0.124191 0.171778 0.364141 O\n0.875809 0.828222 0.635859 O\n0.134773 0.695998 0.857567 O\n0.147476 0.459102 0.310942 O\n0.696351 0.841909 0.425310 O\n0.688176 0.468289 0.927577 O\n",
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"elements": [
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],
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"density": 3.879669142020933,
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"volume": 920.6828441222532,
"volume_molar": 9.240802804368913,
"formula_full": "K2 Mn10 Se12 O36",
"formula_reduced": "KMn5(SeO3)6",
"formula_anonymous": "AB5C6D18",
"energy": -413.31827842,
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"updated_at": "2021-11-28T01:35:50.332000Z",
"spacegroup": 15
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{
"id": "mp-8796",
"created_at": "2022-09-04T14:42:28.402434Z",
"structure_string": "Sr8 Li4 Sc4 B16 O40\n1.0\n5.273318 0.000000 0.000000\n0.000000 12.758645 0.000000\n0.000000 6.450159 12.351786\nSr Li Sc B O\n8 4 4 16 40\ndirect\n0.932679 0.971837 0.876384 Sr\n0.567321 0.971837 0.376384 Sr\n0.067321 0.028163 0.123616 Sr\n0.432679 0.028163 0.623616 Sr\n0.116921 0.330911 0.850834 Sr\n0.616921 0.669089 0.649166 Sr\n0.883079 0.669089 0.149166 Sr\n0.383079 0.330911 0.350834 Sr\n0.102997 0.521967 0.599521 Li\n0.397003 0.521967 0.099521 Li\n0.897003 0.478033 0.400479 Li\n0.602997 0.478033 0.900479 Li\n0.068915 0.752210 0.382687 Sc\n0.568915 0.247790 0.117313 Sc\n0.931085 0.247790 0.617313 Sc\n0.431085 0.752210 0.882687 Sc\n0.360902 0.604187 0.294310 B\n0.109029 0.856915 0.550539 B\n0.390971 0.856915 0.050539 B\n0.890971 0.143085 0.449461 B\n0.639098 0.395813 0.705690 B\n0.139098 0.604187 0.794310 B\n0.609029 0.143085 0.949461 B\n0.860902 0.395813 0.205690 B\n0.920090 0.627912 0.949331 B\n0.420090 0.372088 0.550669 B\n0.579910 0.627912 0.449331 B\n0.079910 0.372088 0.050669 B\n0.440580 0.144001 0.771631 B\n0.940580 0.855999 0.728369 B\n0.559420 0.855999 0.228369 B\n0.059420 0.144001 0.271631 B\n0.591438 0.426789 0.784462 O\n0.573260 0.600945 0.361125 O\n0.926740 0.600945 0.861125 O\n0.426740 0.399055 0.638875 O\n0.211634 0.140715 0.726457 O\n0.711634 0.859285 0.773543 O\n0.788366 0.859285 0.273543 O\n0.288366 0.140715 0.226457 O\n0.908562 0.426789 0.284462 O\n0.073260 0.399055 0.138875 O\n0.408562 0.573211 0.215538 O\n0.091438 0.573211 0.715538 O\n0.161426 0.873299 0.771004 O\n0.661426 0.126701 0.728996 O\n0.838574 0.126701 0.228996 O\n0.338574 0.873299 0.271004 O\n0.185268 0.376722 0.505782 O\n0.685268 0.623278 0.994218 O\n0.814732 0.623278 0.494218 O\n0.314732 0.376722 0.005782 O\n0.002565 0.142734 0.538779 O\n0.502565 0.857266 0.961221 O\n0.997435 0.857266 0.461221 O\n0.497435 0.142734 0.038779 O\n0.626696 0.362974 0.185331 O\n0.126696 0.637026 0.314669 O\n0.373304 0.637026 0.814669 O\n0.873304 0.362974 0.685331 O\n0.639939 0.128124 0.439496 O\n0.139939 0.871876 0.060504 O\n0.360061 0.871876 0.560504 O\n0.860061 0.128124 0.939496 O\n0.630952 0.340631 0.512483 O\n0.130952 0.659369 0.987517 O\n0.429599 0.157857 0.866228 O\n0.869048 0.340631 0.012483 O\n0.070401 0.157857 0.366228 O\n0.570401 0.842143 0.133772 O\n0.929599 0.842143 0.633772 O\n0.369048 0.659369 0.487517 O\n",
"nsites": 72,
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"B",
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],
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"volume": 831.0330081069671,
"volume_molar": 6.950830209758858,
"formula_full": "Sr8 Li4 Sc4 B16 O40",
"formula_reduced": "Sr2LiSc(B2O5)2",
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"energy": -580.2822024700001,
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"updated_at": "2021-11-28T01:35:49.523000Z",
"spacegroup": 14
},
{
"id": "mp-2286",
"created_at": "2022-09-04T14:42:39.434116Z",
"structure_string": "Li2 Se1\n1.0\n0.000000 3.009885 3.009885\n3.009885 0.000000 3.009885\n3.009885 3.009885 0.000000\nLi Se\n2 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Se\n",
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{
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}