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{
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{
"id": "mp-697761",
"created_at": "2022-09-04T14:42:05.297453Z",
"structure_string": "Mn4 P4 O16\n1.0\n5.964852 0.000000 0.000000\n0.000000 5.294948 0.000000\n0.000000 5.219927 9.295454\nMn P O\n4 4 16\ndirect\n0.119892 0.808126 0.859478 Mn\n0.619892 0.191874 0.640522 Mn\n0.380108 0.808126 0.359478 Mn\n0.880108 0.191874 0.140522 Mn\n0.837256 0.377700 0.866519 P\n0.337256 0.622300 0.633481 P\n0.662744 0.377700 0.366519 P\n0.162744 0.622300 0.133481 P\n0.665005 0.232235 0.272374 O\n0.852905 0.714169 0.772787 O\n0.056776 0.289637 0.962285 O\n0.658122 0.269076 0.987731 O\n0.341878 0.730924 0.012269 O\n0.834995 0.232235 0.772374 O\n0.147095 0.285831 0.227213 O\n0.841878 0.269076 0.487731 O\n0.556776 0.710363 0.537715 O\n0.352905 0.285831 0.727213 O\n0.334995 0.767765 0.727626 O\n0.165005 0.767765 0.227626 O\n0.943224 0.710363 0.037715 O\n0.647095 0.714169 0.272787 O\n0.443224 0.289637 0.462285 O\n0.158122 0.730924 0.512269 O\n",
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{
"id": "mp-755827",
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"structure_string": "Li2 V6 O16\n1.0\n3.623095 0.000000 0.000000\n0.000000 6.969861 0.000000\n0.000000 3.213030 12.051885\nLi V O\n2 6 16\ndirect\n0.500000 0.542515 0.040501 Li\n0.500000 0.354825 0.301712 Li\n0.500000 0.259606 0.800273 V\n0.000000 0.693807 0.462758 V\n0.500000 0.139571 0.072809 V\n0.000000 0.877245 0.922424 V\n0.500000 0.315667 0.547784 V\n0.000000 0.763070 0.202620 V\n0.000000 0.179205 0.829983 O\n0.500000 0.329194 0.951154 O\n0.500000 0.604724 0.455732 O\n0.500000 0.487608 0.727487 O\n0.000000 0.866914 0.323777 O\n0.000000 0.056155 0.078294 O\n0.000000 0.827002 0.549151 O\n0.000000 0.753281 0.830360 O\n0.500000 0.277131 0.164191 O\n0.500000 0.190388 0.453448 O\n0.500000 0.952327 0.935049 O\n0.500000 0.142067 0.678764 O\n0.000000 0.522382 0.271327 O\n0.000000 0.405712 0.548991 O\n0.000000 0.681173 0.051492 O\n0.500000 0.830265 0.172014 O\n",
"nsites": 24,
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"elements": [
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"V",
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"density": 3.1401598521802905,
"density_atomic": 0.0788592103588804,
"volume": 304.33984680772727,
"volume_molar": 7.636572484804043,
"formula_full": "Li2 V6 O16",
"formula_reduced": "LiV3O8",
"formula_anonymous": "AB3C8",
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"updated_at": "2021-11-28T01:36:03.671000Z",
"spacegroup": 6
},
{
"id": "mp-1216095",
"created_at": "2022-09-04T14:42:45.346050Z",
"structure_string": "Y2 Mn3 Fe1\n1.0\n4.329568 -2.662746 0.000000\n4.329568 2.662746 0.000000\n2.691942 0.000000 4.311476\nY Mn Fe\n2 3 1\ndirect\n0.627119 0.627119 0.627119 Y\n0.372881 0.372881 0.372881 Y\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 6,
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"elements": [
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"Mn",
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],
"chemical_system": "Fe-Mn-Y",
"density": 6.6560314103083025,
"density_atomic": 0.06035607309083475,
"volume": 99.41004596124259,
"volume_molar": 9.977688162277872,
"formula_full": "Y2 Mn3 Fe1",
"formula_reduced": "Y2Mn3Fe",
"formula_anonymous": "AB2C3",
"energy": -48.237334270000005,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:55.088000Z",
"spacegroup": 166
},
{
"id": "mp-11653",
"created_at": "2022-09-04T14:48:13.731076Z",
"structure_string": "B3 P3 O12\n1.0\n2.273919 -3.938543 0.000000\n2.273919 3.938543 0.000000\n0.000000 0.000000 10.056017\nB P O\n3 3 12\ndirect\n0.470170 0.000000 0.333333 B\n0.000000 0.470170 0.666667 B\n0.529830 0.529830 0.000000 B\n0.469183 0.000000 0.833333 P\n0.530817 0.530817 0.500000 P\n0.000000 0.469183 0.166667 P\n0.736090 0.143943 0.721339 O\n0.274771 0.406020 0.107317 O\n0.593980 0.868751 0.440651 O\n0.407853 0.263910 0.388005 O\n0.143943 0.736090 0.278661 O\n0.856057 0.592147 0.054672 O\n0.263910 0.407853 0.611995 O\n0.592147 0.856057 0.945328 O\n0.868751 0.593980 0.559349 O\n0.406020 0.274771 0.892683 O\n0.725229 0.131249 0.226016 O\n0.131249 0.725229 0.773984 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "B-O-P",
"density": 2.925614069682694,
"density_atomic": 0.09993231051025801,
"volume": 180.12192361100574,
"volume_molar": 6.026219877485801,
"formula_full": "B3 P3 O12",
"formula_reduced": "BPO4",
"formula_anonymous": "ABC4",
"energy": -144.71500879,
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"updated_at": "2021-11-28T01:38:36.677000Z",
"spacegroup": 152
},
{
"id": "mp-1223630",
"created_at": "2022-09-04T14:47:09.735767Z",
"structure_string": "K1 Ba1 Na2 Ti3 Fe1 Si4 O18\n1.0\n-5.389693 0.000000 0.000000\n-0.001191 -7.134547 0.000000\n1.170731 3.549400 10.246633\nK Ba Na Ti Fe Si O\n1 1 2 3 1 4 18\ndirect\n0.738204 0.719069 0.436334 K\n0.259689 0.279229 0.556774 Ba\n0.001155 0.002023 0.001407 Na\n0.500543 0.743992 0.000618 Na\n0.298407 0.865422 0.715921 Ti\n0.700658 0.149804 0.282966 Ti\n0.001765 0.503493 0.001376 Ti\n0.499594 0.277580 0.999581 Fe\n0.804208 0.580534 0.726715 Si\n0.790450 0.142216 0.723789 Si\n0.210689 0.422556 0.277626 Si\n0.195786 0.852555 0.275098 Si\n0.847763 0.646820 0.885808 O\n0.798626 0.221727 0.882899 O\n0.202697 0.343089 0.117617 O\n0.152895 0.760639 0.115061 O\n0.725741 0.501895 0.090664 O\n0.273196 0.408071 0.905288 O\n0.783907 0.331518 0.663599 O\n0.215786 0.668091 0.336563 O\n0.040842 0.644908 0.665952 O\n0.031474 0.021594 0.666109 O\n0.972773 0.351754 0.334707 O\n0.962696 0.984368 0.335478 O\n0.344635 0.977149 0.884289 O\n0.652578 0.095399 0.114279 O\n0.536502 0.647886 0.673499 O\n0.529165 0.016913 0.654508 O\n0.468055 0.359503 0.347433 O\n0.459521 0.980204 0.328041 O\n",
"nsites": 30,
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"elements": [
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"Ba",
"Na",
"Ti",
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"O"
],
"chemical_system": "Ba-Fe-K-Na-O-Si-Ti",
"density": 3.4650177952660113,
"density_atomic": 0.0761394335836678,
"volume": 394.01396343504075,
"volume_molar": 7.909358497371028,
"formula_full": "K1 Ba1 Na2 Ti3 Fe1 Si4 O18",
"formula_reduced": "KBaNa2Ti3Fe(Si2O9)2",
"formula_anonymous": "ABCD2E3F4G18",
"energy": -241.19238085,
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"spacegroup": 1
},
{
"id": "mp-1221086",
"created_at": "2022-09-04T14:44:55.483888Z",
"structure_string": "Na1 Mg3 V3 Cr3 Si6 B3 H3 O31\n1.0\n7.617341 0.000000 0.000000\n-2.532856 9.457648 0.000000\n-2.563426 -4.712186 8.219447\nNa Mg V Cr Si B H O\n1 3 3 3 6 3 3 31\ndirect\n0.770571 0.999876 0.000022 Na\n0.423191 0.769673 0.337935 Mg\n0.091742 0.664942 0.434811 Mg\n0.426603 0.336564 0.771678 Mg\n0.423195 0.997276 0.191574 V\n0.239090 0.812807 0.807494 V\n0.408238 0.182234 0.999699 V\n0.654653 0.563779 0.227583 Cr\n0.653000 0.227219 0.563626 Cr\n0.093271 0.439234 0.664419 Cr\n0.000498 0.813695 0.187778 Si\n0.815061 0.808158 0.622622 Si\n0.186558 0.377296 0.184343 Si\n0.001556 0.188219 0.814088 Si\n0.187349 0.185481 0.376475 Si\n0.815270 0.623288 0.807093 Si\n0.432287 0.670129 0.999328 B\n0.437436 0.001290 0.669681 B\n0.758519 0.331098 0.329056 B\n0.742912 0.002572 0.386490 H\n0.356814 0.611828 0.614716 H\n0.739289 0.381429 0.003472 H\n0.004541 0.999886 0.270624 O\n0.734882 0.728039 0.727393 O\n0.003584 0.269603 0.997836 O\n0.616991 0.006120 0.389833 O\n0.227417 0.608389 0.614055 O\n0.611984 0.381167 0.006034 O\n0.842578 0.725128 0.996219 O\n0.840489 0.998531 0.722739 O\n0.118333 0.270427 0.269736 O\n0.247300 0.016303 0.004644 O\n0.222853 0.828812 0.198267 O\n0.028958 0.801092 0.631977 O\n0.397058 0.371197 0.168241 O\n0.225266 0.197547 0.830992 O\n0.399779 0.174067 0.379541 O\n0.028622 0.626969 0.796899 O\n0.920903 0.716582 0.274378 O\n0.653931 0.717586 0.436847 O\n0.207572 0.558126 0.278548 O\n0.929677 0.279020 0.716568 O\n0.202894 0.281994 0.559261 O\n0.653446 0.437755 0.718111 O\n0.508496 0.677073 0.145312 O\n0.359117 0.856297 0.534183 O\n0.820868 0.474073 0.329766 O\n0.510202 0.149253 0.677876 O\n0.825683 0.325431 0.471757 O\n0.347350 0.526367 0.854639 O\n0.439260 0.817212 0.998730 O\n0.445427 0.007274 0.821603 O\n0.624686 0.184594 0.183403 O\n",
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"formula_full": "Na1 Mg3 V3 Cr3 Si6 B3 H3 O31",
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{
"id": "mp-677305",
"created_at": "2022-09-04T14:44:59.104554Z",
"structure_string": "Li17 Ti20 O40\n1.0\n2.949058 0.000000 0.000000\n0.000000 9.595475 0.000000\n0.000000 4.528068 25.090670\nLi Ti O\n17 20 40\ndirect\n0.000000 0.999826 0.101770 Li\n0.000000 0.499583 0.802794 Li\n0.500000 0.750501 0.149606 Li\n0.500000 0.247817 0.250337 Li\n0.500000 0.245507 0.448882 Li\n0.500000 0.751165 0.349231 Li\n0.500000 0.248835 0.650769 Li\n0.500000 0.754493 0.551118 Li\n0.500000 0.249499 0.850394 Li\n0.500000 0.752183 0.749663 Li\n0.500000 0.747339 0.951112 Li\n0.500000 0.252661 0.048888 Li\n0.000000 0.500417 0.197206 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.497964 0.400249 Li\n0.000000 0.502036 0.599751 Li\n0.000000 0.000174 0.898230 Li\n0.000000 0.250361 0.149664 Ti\n0.000000 0.254079 0.950816 Ti\n0.500000 0.993587 0.205852 Ti\n0.500000 0.998503 0.395239 Ti\n0.500000 0.499837 0.299062 Ti\n0.500000 0.001497 0.604761 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500163 0.700938 Ti\n0.500000 0.006413 0.794148 Ti\n0.500000 0.494533 0.906355 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.505467 0.093645 Ti\n0.000000 0.752418 0.250212 Ti\n0.000000 0.243646 0.349007 Ti\n0.000000 0.256343 0.548596 Ti\n0.000000 0.247582 0.749788 Ti\n0.000000 0.743657 0.451404 Ti\n0.000000 0.756354 0.650993 Ti\n0.000000 0.749639 0.850336 Ti\n0.000000 0.745921 0.049184 Ti\n0.000000 0.376020 0.474588 O\n0.000000 0.121252 0.024142 O\n0.000000 0.379223 0.676592 O\n0.000000 0.623980 0.525412 O\n0.000000 0.878184 0.176943 O\n0.000000 0.623724 0.724604 O\n0.000000 0.370910 0.078360 O\n0.000000 0.629090 0.921640 O\n0.500000 0.361798 0.975645 O\n0.500000 0.374782 0.170642 O\n0.500000 0.875421 0.073001 O\n0.500000 0.861593 0.274743 O\n0.500000 0.371797 0.371836 O\n0.500000 0.375874 0.773994 O\n0.500000 0.133462 0.325635 O\n0.500000 0.874472 0.472196 O\n0.500000 0.373480 0.574530 O\n0.500000 0.125528 0.527804 O\n0.500000 0.866538 0.674365 O\n0.500000 0.626520 0.425470 O\n0.500000 0.138407 0.725257 O\n0.500000 0.874538 0.871481 O\n0.500000 0.628203 0.628164 O\n0.500000 0.625218 0.829358 O\n0.500000 0.124579 0.926999 O\n0.500000 0.638202 0.024355 O\n0.500000 0.125462 0.128519 O\n0.500000 0.624126 0.226006 O\n0.000000 0.868752 0.378888 O\n0.000000 0.622356 0.122499 O\n0.000000 0.376276 0.275396 O\n0.000000 0.879962 0.577957 O\n0.000000 0.620777 0.323408 O\n0.000000 0.870966 0.778996 O\n0.000000 0.878748 0.975858 O\n0.000000 0.129034 0.221004 O\n0.000000 0.120038 0.422043 O\n0.000000 0.377644 0.877501 O\n0.000000 0.131248 0.621112 O\n0.000000 0.121816 0.823057 O\n",
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"formula_full": "Li17 Ti20 O40",
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{
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"structure_string": "Eu2 Y4 S8\n1.0\n-4.236693 4.236693 4.205600\n4.236693 -4.236693 4.205600\n4.236693 4.236693 -4.205600\nEu Y S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Eu\n0.750000 0.250000 0.500000 Eu\n0.000408 0.375000 0.125408 Y\n0.125000 0.999592 0.374592 Y\n0.249592 0.875000 0.874592 Y\n0.625000 0.750408 0.625408 Y\n0.884134 0.636353 0.898922 S\n0.886353 0.634134 0.398922 S\n0.014788 0.115866 0.752218 S\n0.235212 0.487431 0.601078 S\n0.365866 0.764788 0.252218 S\n0.512569 0.113647 0.747782 S\n0.363647 0.262569 0.247782 S\n0.737431 0.985212 0.101078 S\n",
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{
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{
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{
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}