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{
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{
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{
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{
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{
"id": "mp-973977",
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"structure_string": "Ho1 Sn1 O3\n1.0\n4.351836 0.000000 0.000000\n0.000000 4.351836 0.000000\n0.000000 0.000000 4.351836\nHo Sn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
"id": "mp-1097635",
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"structure_string": "Na1 Sr2 Ca1\n1.0\n-7.366532 7.582652 10.417916\n7.366532 -7.582652 10.417916\n7.366532 7.582652 -10.417916\nNa Sr Ca\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.249337 0.000000 0.249337 Sr\n0.750663 0.000000 0.750663 Sr\n0.500000 0.000000 0.500000 Ca\n",
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{
"id": "mp-759758",
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"structure_string": "Li8 Ni4 C8 O24\n1.0\n9.554176 0.000000 0.000000\n0.000000 7.472755 0.000000\n0.000000 4.858323 7.731301\nLi Ni C O\n8 4 8 24\ndirect\n0.606260 0.618949 0.854359 Li\n0.707196 0.074404 0.295753 Li\n0.106260 0.381051 0.645641 Li\n0.207196 0.925596 0.204247 Li\n0.792804 0.074404 0.795753 Li\n0.893740 0.618949 0.354359 Li\n0.292804 0.925596 0.704247 Li\n0.393740 0.381051 0.145641 Li\n0.132296 0.504422 0.939512 Ni\n0.632296 0.495578 0.560488 Ni\n0.367704 0.504422 0.439512 Ni\n0.867704 0.495578 0.060488 Ni\n0.883711 0.535850 0.724471 C\n0.383711 0.464150 0.775529 C\n0.988434 0.080634 0.162325 C\n0.488434 0.919366 0.337675 C\n0.511566 0.080634 0.662325 C\n0.011566 0.919366 0.837675 C\n0.616289 0.535850 0.224471 C\n0.116289 0.464150 0.275529 C\n0.334649 0.473182 0.905014 O\n0.017858 0.540801 0.737668 O\n0.798913 0.536435 0.833333 O\n0.298913 0.463565 0.666667 O\n0.517858 0.459199 0.762332 O\n0.834649 0.526818 0.594986 O\n0.499111 0.120591 0.251078 O\n0.873837 0.174539 0.162949 O\n0.098445 0.188094 0.074553 O\n0.598445 0.811906 0.425447 O\n0.373837 0.825461 0.337051 O\n0.999111 0.879409 0.248922 O\n0.000889 0.120591 0.751078 O\n0.626163 0.174539 0.662949 O\n0.401555 0.188094 0.574553 O\n0.901555 0.811906 0.925447 O\n0.126163 0.825461 0.837051 O\n0.500889 0.879409 0.748922 O\n0.165351 0.473182 0.405014 O\n0.482142 0.540801 0.237668 O\n0.701087 0.536435 0.333333 O\n0.201087 0.463565 0.166667 O\n0.982142 0.459199 0.262332 O\n0.665351 0.526818 0.094986 O\n",
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{
"id": "mp-720526",
"created_at": "2022-09-04T14:42:55.318806Z",
"structure_string": "H48 C12 N24 O12\n1.0\n7.307346 0.000000 0.000000\n0.000000 7.307346 0.000000\n0.000000 0.000000 18.252291\nH C N O\n48 12 24 12\ndirect\n0.384412 0.569448 0.674220 H\n0.615588 0.430552 0.174220 H\n0.069448 0.115588 0.424220 H\n0.930552 0.884412 0.924220 H\n0.430552 0.615588 0.825780 H\n0.569448 0.384412 0.325780 H\n0.115588 0.069448 0.575780 H\n0.884412 0.930552 0.075780 H\n0.801733 0.173849 0.835472 H\n0.198267 0.826151 0.335472 H\n0.673849 0.698267 0.585472 H\n0.326151 0.301733 0.085472 H\n0.826151 0.198267 0.664528 H\n0.173849 0.801733 0.164528 H\n0.698267 0.673849 0.414528 H\n0.301733 0.326151 0.914528 H\n0.660545 0.300759 0.896226 H\n0.339455 0.699241 0.396226 H\n0.800759 0.839455 0.646226 H\n0.199241 0.160545 0.146226 H\n0.699241 0.339455 0.603774 H\n0.300759 0.660545 0.103774 H\n0.839455 0.800759 0.353774 H\n0.160545 0.199241 0.853774 H\n0.738316 0.739711 0.919285 H\n0.261684 0.260289 0.419285 H\n0.239711 0.761684 0.669285 H\n0.760289 0.238316 0.169285 H\n0.260289 0.261684 0.580715 H\n0.739711 0.738316 0.080715 H\n0.761684 0.239711 0.330715 H\n0.238316 0.760289 0.830715 H\n0.560055 0.886451 0.994164 H\n0.439945 0.113549 0.494164 H\n0.386451 0.939945 0.744164 H\n0.613549 0.060055 0.244164 H\n0.113549 0.439945 0.505836 H\n0.886451 0.560055 0.005836 H\n0.939945 0.386451 0.255836 H\n0.060055 0.613549 0.755836 H\n0.832445 0.868328 0.844814 H\n0.167555 0.131672 0.344814 H\n0.368328 0.667555 0.594814 H\n0.631672 0.332445 0.094814 H\n0.131672 0.167555 0.655186 H\n0.868328 0.832445 0.155186 H\n0.667555 0.368328 0.405186 H\n0.332445 0.631672 0.905186 H\n0.042217 0.957783 0.750000 C\n0.957783 0.042217 0.250000 C\n0.457783 0.457783 0.500000 C\n0.542217 0.542217 0.000000 C\n0.684193 0.030261 0.920882 C\n0.315807 0.969739 0.420882 C\n0.530261 0.815807 0.670882 C\n0.469739 0.184193 0.170882 C\n0.969739 0.315807 0.579118 C\n0.030261 0.684193 0.079118 C\n0.815807 0.530261 0.329118 C\n0.184193 0.469739 0.829118 C\n0.563519 0.014661 0.971370 N\n0.436481 0.985339 0.471370 N\n0.514661 0.936481 0.721370 N\n0.485339 0.063519 0.221370 N\n0.985339 0.436481 0.528630 N\n0.014661 0.563519 0.028630 N\n0.936481 0.514661 0.278630 N\n0.063519 0.485339 0.778630 N\n0.726909 0.181946 0.883408 N\n0.273091 0.818054 0.383408 N\n0.681946 0.773091 0.633408 N\n0.318054 0.226909 0.133408 N\n0.818054 0.273091 0.616592 N\n0.181946 0.726909 0.116592 N\n0.773091 0.681946 0.366592 N\n0.226909 0.318054 0.866592 N\n0.804206 0.870352 0.900173 N\n0.195794 0.129648 0.400173 N\n0.370352 0.695794 0.650173 N\n0.629648 0.304206 0.150173 N\n0.129648 0.195794 0.599827 N\n0.870352 0.804206 0.099827 N\n0.695794 0.370352 0.349827 N\n0.304206 0.629648 0.849827 N\n0.136695 0.924665 0.810229 O\n0.863305 0.075335 0.310229 O\n0.424665 0.363305 0.560229 O\n0.575335 0.636695 0.060229 O\n0.075335 0.863305 0.689771 O\n0.924665 0.136695 0.189771 O\n0.363305 0.424665 0.439771 O\n0.636695 0.575335 0.939771 O\n0.919186 0.080814 0.750000 O\n0.080814 0.919186 0.250000 O\n0.580814 0.580814 0.500000 O\n0.419186 0.419186 0.000000 O\n",
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{
"id": "mp-1047286",
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"structure_string": "Ca6 Mn12 O24\n1.0\n6.273271 0.000000 0.000000\n-3.055004 5.542854 0.000000\n-0.267011 -0.223110 15.337669\nCa Mn O\n6 12 24\ndirect\n0.851367 0.182879 0.042772 Ca\n0.154791 0.821463 0.329548 Ca\n0.329364 0.162039 0.165273 Ca\n0.843841 0.177322 0.669594 Ca\n0.000794 0.500684 0.500085 Ca\n0.669032 0.837079 0.835822 Ca\n0.822884 0.655914 0.162885 Mn\n0.511307 0.519809 0.380256 Mn\n0.498901 0.498816 0.001218 Mn\n0.337067 0.664727 0.164268 Mn\n0.500287 0.000575 0.499469 Mn\n0.189978 0.864022 0.711262 Mn\n0.000265 0.999842 0.499668 Mn\n0.174104 0.342646 0.836513 Mn\n0.811364 0.137105 0.289400 Mn\n0.666670 0.338120 0.835387 Mn\n0.488683 0.479903 0.620009 Mn\n0.145800 0.809079 0.959225 Mn\n0.655755 0.379407 0.080957 O\n0.520906 0.531747 0.236746 O\n0.235499 0.399551 0.080711 O\n0.664993 0.782683 0.077300 O\n0.353303 0.709148 0.427350 O\n0.963122 0.488430 0.233005 O\n0.189229 0.870103 0.573110 O\n0.473854 0.949138 0.235829 O\n0.857007 0.714272 0.426076 O\n0.134108 0.785913 0.094741 O\n0.318572 0.146366 0.428511 O\n0.965507 0.954229 0.229615 O\n0.033250 0.045650 0.768706 O\n0.681310 0.853616 0.570568 O\n0.143801 0.286045 0.573418 O\n0.527355 0.052720 0.763260 O\n0.865911 0.217262 0.898212 O\n0.812143 0.131665 0.426526 O\n0.042563 0.514222 0.763436 O\n0.646860 0.291950 0.571739 O\n0.324117 0.202061 0.926997 O\n0.777644 0.608104 0.922397 O\n0.480504 0.467541 0.766028 O\n0.336186 0.626158 0.922111 O\n",
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{
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"structure_string": "Ti9 Ni9\n1.0\n3.639045 -6.303010 0.000000\n3.639045 6.303010 0.000000\n0.000000 0.000000 5.318697\nTi Ni\n9 9\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.044096 Ti\n0.666667 0.333333 0.955904 Ti\n0.330876 0.986921 0.346015 Ti\n0.013079 0.343955 0.346015 Ti\n0.656045 0.669124 0.346015 Ti\n0.669124 0.013079 0.653985 Ti\n0.986921 0.656045 0.653985 Ti\n0.343955 0.330876 0.653985 Ti\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.586291 Ni\n0.666667 0.333333 0.413709 Ni\n0.313860 0.973809 0.859007 Ni\n0.026191 0.340051 0.859007 Ni\n0.659949 0.686140 0.859007 Ni\n0.686140 0.026191 0.140993 Ni\n0.973809 0.659949 0.140993 Ni\n0.340051 0.313860 0.140993 Ni\n",
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{
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"structure_string": "Ca1 Nb2 Cu1 Br1 O7\n1.0\n3.957598 0.000000 0.000000\n0.000000 3.957598 0.000000\n0.000000 0.000000 11.569434\nCa Nb Cu Br O\n1 2 1 1 7\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.815802 Nb\n0.500000 0.500000 0.184198 Nb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Br\n0.000000 0.500000 0.154352 O\n0.500000 0.000000 0.154352 O\n0.500000 0.500000 0.344813 O\n0.500000 0.000000 0.845648 O\n0.000000 0.500000 0.845648 O\n0.500000 0.500000 0.655187 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 12,
"nelements": 5,
"elements": [
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"Nb",
"Cu",
"Br",
"O"
],
"chemical_system": "Br-Ca-Cu-Nb-O",
"density": 4.4108519264071,
"density_atomic": 0.06622253131535301,
"volume": 181.20720790414612,
"volume_molar": 9.093794272711271,
"formula_full": "Ca1 Nb2 Cu1 Br1 O7",
"formula_reduced": "CaNb2CuBrO7",
"formula_anonymous": "ABCD2E7",
"energy": -92.45909775,
"energy_per_atom": -7.7049248125,
"energy_above_hull": null,
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"energy_uncorrected": -87.11609775,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:00.138000Z",
"spacegroup": 123
},
{
"id": "mp-27263",
"created_at": "2022-09-04T14:42:55.349108Z",
"structure_string": "Rb2 Mn1 Br4\n1.0\n-2.704684 2.704684 8.567109\n2.704684 -2.704684 8.567109\n2.704684 2.704684 -8.567109\nRb Mn Br\n2 1 4\ndirect\n0.359852 0.359852 0.000000 Rb\n0.640148 0.640148 0.000000 Rb\n0.000000 0.000000 0.000000 Mn\n0.156695 0.156695 0.000000 Br\n0.500000 0.000000 0.500000 Br\n0.843305 0.843305 0.000000 Br\n0.000000 0.500000 0.500000 Br\n",
"nsites": 7,
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"elements": [
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"Mn",
"Br"
],
"chemical_system": "Br-Mn-Rb",
"density": 3.613335273431819,
"density_atomic": 0.02792355397697698,
"volume": 250.68442239736078,
"volume_molar": 21.5665268288029,
"formula_full": "Rb2 Mn1 Br4",
"formula_reduced": "Rb2MnBr4",
"formula_anonymous": "AB2C4",
"energy": -29.3061453,
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"energy_uncorrected": -27.1701453,
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"updated_at": "2021-11-28T01:35:58.993000Z",
"spacegroup": 139
},
{
"id": "mp-1197484",
"created_at": "2022-09-04T14:42:55.348935Z",
"structure_string": "H16 S8 O40\n1.0\n6.455557 0.000000 0.000000\n0.000000 8.321491 0.000000\n0.000000 0.000000 14.030381\nH S O\n16 8 40\ndirect\n0.292948 0.375806 0.765254 H\n0.792948 0.624194 0.734746 H\n0.707052 0.124194 0.265254 H\n0.207052 0.875806 0.234746 H\n0.707052 0.624194 0.234746 H\n0.207052 0.375806 0.265254 H\n0.292948 0.875806 0.734746 H\n0.792948 0.124194 0.765254 H\n0.844430 0.584261 0.577716 H\n0.344430 0.415739 0.922284 H\n0.155570 0.915739 0.077716 H\n0.655570 0.084261 0.422284 H\n0.155570 0.415739 0.422284 H\n0.655570 0.584261 0.077716 H\n0.844430 0.084261 0.922284 H\n0.344430 0.915739 0.577716 H\n0.264396 0.444160 0.618243 S\n0.764396 0.555840 0.881757 S\n0.735604 0.055840 0.118243 S\n0.235604 0.944160 0.381757 S\n0.735604 0.555840 0.381757 S\n0.235604 0.444160 0.118243 S\n0.264396 0.944160 0.881757 S\n0.764396 0.055840 0.618243 S\n0.224983 0.332221 0.703932 O\n0.724983 0.667779 0.796068 O\n0.775017 0.167779 0.203932 O\n0.275017 0.832221 0.296068 O\n0.775017 0.667779 0.296068 O\n0.275017 0.332221 0.203932 O\n0.224983 0.832221 0.796068 O\n0.724983 0.167779 0.703932 O\n0.193852 0.358241 0.535466 O\n0.693852 0.641759 0.964534 O\n0.806148 0.141759 0.035466 O\n0.306148 0.858241 0.464534 O\n0.806148 0.641759 0.464534 O\n0.306148 0.358241 0.035466 O\n0.193852 0.858241 0.964534 O\n0.693852 0.141759 0.535466 O\n0.462913 0.520801 0.621498 O\n0.962913 0.479199 0.878502 O\n0.537087 0.979199 0.121498 O\n0.037087 0.020801 0.378502 O\n0.537087 0.479199 0.378502 O\n0.037087 0.520801 0.121498 O\n0.462913 0.020801 0.878502 O\n0.962913 0.979199 0.621498 O\n0.113264 0.600853 0.637441 O\n0.613264 0.399147 0.862559 O\n0.886736 0.899147 0.137441 O\n0.386736 0.100853 0.362559 O\n0.886736 0.399147 0.362559 O\n0.386736 0.600853 0.137441 O\n0.113264 0.100853 0.862559 O\n0.613264 0.899147 0.637441 O\n0.895561 0.549116 0.642362 O\n0.395561 0.450884 0.857638 O\n0.104439 0.950884 0.142362 O\n0.604439 0.049116 0.357638 O\n0.104439 0.450884 0.357638 O\n0.604439 0.549116 0.142362 O\n0.895561 0.049116 0.857638 O\n0.395561 0.950884 0.642362 O\n",
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"elements": [
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"S",
"O"
],
"chemical_system": "H-O-S",
"density": 2.010648682603401,
"density_atomic": 0.08491328478215515,
"volume": 753.7100957075428,
"volume_molar": 7.092106700912335,
"formula_full": "H16 S8 O40",
"formula_reduced": "H2SO5",
"formula_anonymous": "AB2C5",
"energy": -368.89510835,
"energy_per_atom": -5.76398606796875,
"energy_above_hull": null,
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"energy_uncorrected": -341.41510835,
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"total_magnetization": 0.0079657,
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"updated_at": "2021-11-28T01:36:07.528000Z",
"spacegroup": 61
}
]
}