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{
"id": "mp-3084",
"created_at": "2022-09-04T14:47:05.337680Z",
"structure_string": "Sc2 Ni12 P7\n1.0\n4.489341 -7.775767 0.000000\n4.489341 7.775767 0.000000\n0.000000 0.000000 3.594984\nSc Ni P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Sc\n0.333333 0.666667 0.000000 Sc\n0.383261 0.433856 0.500000 Ni\n0.050595 0.616739 0.500000 Ni\n0.219859 0.093843 0.500000 Ni\n0.873984 0.780141 0.500000 Ni\n0.906157 0.126016 0.500000 Ni\n0.723627 0.878527 0.000000 Ni\n0.121473 0.845099 0.000000 Ni\n0.154901 0.276373 0.000000 Ni\n0.937196 0.373015 0.000000 Ni\n0.626985 0.564182 0.000000 Ni\n0.435818 0.062804 0.000000 Ni\n0.566144 0.949405 0.500000 Ni\n0.000000 0.000000 0.000000 P\n0.412461 0.293881 0.000000 P\n0.588235 0.706388 0.500000 P\n0.293612 0.881847 0.500000 P\n0.118153 0.411765 0.500000 P\n0.706119 0.118580 0.000000 P\n0.881420 0.587539 0.000000 P\n",
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{
"id": "mp-760081",
"created_at": "2022-09-04T14:47:05.348903Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n-9.755951 0.000000 0.000000\n4.837348 8.480569 0.000000\n-0.058134 -0.144301 -14.272749\nLi V P O\n6 6 16 58\ndirect\n0.091543 0.314670 0.059794 Li\n0.228892 0.327322 0.555849 Li\n0.918312 0.694332 0.943480 Li\n0.326377 0.090173 0.439979 Li\n0.775780 0.085430 0.941368 Li\n0.919500 0.933755 0.489061 Li\n0.569659 0.566999 0.249671 V\n0.438170 0.435352 0.755184 V\n0.005126 0.569858 0.742674 V\n0.994093 0.434395 0.260242 V\n0.434938 0.998702 0.245527 V\n0.561837 0.996218 0.746185 V\n0.226860 0.916059 0.840274 P\n0.086245 0.783922 0.340209 P\n0.692871 0.916458 0.337876 P\n0.329082 0.658134 0.133405 P\n0.334642 0.663083 0.630555 P\n0.686829 0.774278 0.841226 P\n0.771674 0.689877 0.657938 P\n0.088906 0.322631 0.842010 P\n0.913178 0.681286 0.158584 P\n0.230856 0.315956 0.341851 P\n0.314759 0.227245 0.160007 P\n0.658902 0.331138 0.369792 P\n0.675802 0.335781 0.867560 P\n0.314041 0.089081 0.658402 P\n0.914551 0.221313 0.661502 P\n0.774475 0.091384 0.157929 P\n0.242912 0.019303 0.566189 O\n0.262186 0.918089 0.335756 O\n0.987509 0.742959 0.067097 O\n0.083082 0.744441 0.834096 O\n0.381353 0.908262 0.818187 O\n0.340900 0.814539 0.178728 O\n0.538327 0.923717 0.327116 O\n0.766141 0.017377 0.065478 O\n0.659503 0.918029 0.839743 O\n0.188380 0.670893 0.675490 O\n0.081503 0.620747 0.331817 O\n0.483615 0.811666 0.675152 O\n0.328019 0.657279 0.029751 O\n0.328116 0.660995 0.526980 O\n0.474598 0.655571 0.177823 O\n0.097142 0.481011 0.820443 O\n0.178102 0.516351 0.176763 O\n0.652113 0.741155 0.329525 O\n0.790391 0.797376 0.748654 O\n0.787135 0.778597 0.572611 O\n0.769716 0.764302 0.924948 O\n0.524245 0.621071 0.823071 O\n0.327559 0.511433 0.671421 O\n0.744414 0.657357 0.169313 O\n0.385733 0.471895 0.328344 O\n0.089295 0.346783 0.334882 O\n0.012706 0.800476 0.242474 O\n0.005750 0.805698 0.422058 O\n0.005251 0.210047 0.581010 O\n0.908584 0.651619 0.669909 O\n0.613104 0.534645 0.672348 O\n0.257948 0.346274 0.833218 O\n0.666137 0.479411 0.323072 O\n0.474326 0.380404 0.176323 O\n0.226047 0.230128 0.077287 O\n0.228101 0.233746 0.430901 O\n0.210115 0.202714 0.254614 O\n0.342368 0.260445 0.667115 O\n0.822666 0.482207 0.824701 O\n0.904444 0.522100 0.184380 O\n0.529267 0.342616 0.820911 O\n0.674697 0.339893 0.971266 O\n0.656645 0.332268 0.473559 O\n0.508043 0.182993 0.328830 O\n0.918345 0.382847 0.670467 O\n0.809979 0.327978 0.327542 O\n0.345207 0.085235 0.165817 O\n0.204112 0.995401 0.744855 O\n0.233841 0.002761 0.926221 O\n0.474094 0.091785 0.675897 O\n0.669107 0.182308 0.826778 O\n0.621188 0.099861 0.179215 O\n0.920054 0.260081 0.166476 O\n0.007361 0.251616 0.932238 O\n0.989652 0.202580 0.758708 O\n0.741435 0.085972 0.666778 O\n0.791102 0.994616 0.421096 O\n0.792233 0.995118 0.242523 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
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"chemical_system": "Li-O-P-V",
"density": 2.490154458186799,
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"volume": 1180.8703841489466,
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"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
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"energy": -656.74338019,
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"updated_at": "2021-11-28T01:37:51.231000Z",
"spacegroup": 1
},
{
"id": "mp-580748",
"created_at": "2022-09-04T14:47:05.353898Z",
"structure_string": "Re6 Se8 Cl2\n1.0\n-6.700803 0.000000 0.000000\n-0.447087 -6.733800 0.000000\n3.032140 1.865202 8.499795\nRe Se Cl\n6 8 2\ndirect\n0.105910 0.246007 0.535436 Re\n0.153174 0.626175 0.710497 Re\n0.846826 0.373825 0.289503 Re\n0.228644 0.538714 0.434616 Re\n0.894090 0.753993 0.464564 Re\n0.771356 0.461286 0.565384 Re\n0.176358 0.177118 0.274397 Se\n0.823642 0.822882 0.725603 Se\n0.471297 0.405000 0.684179 Se\n0.280700 0.897544 0.604607 Se\n0.719300 0.102456 0.395393 Se\n0.528703 0.595000 0.315821 Se\n0.968046 0.663040 0.203878 Se\n0.031954 0.336960 0.796122 Se\n0.658048 0.218063 0.026969 Cl\n0.341952 0.781937 0.973031 Cl\n",
"nsites": 16,
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"elements": [
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"Se",
"Cl"
],
"chemical_system": "Cl-Re-Se",
"density": 7.879232675241991,
"density_atomic": 0.04171809491226317,
"volume": 383.5266215691155,
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"formula_full": "Re6 Se8 Cl2",
"formula_reduced": "Re3Se4Cl",
"formula_anonymous": "AB3C4",
"energy": -119.1140447,
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"updated_at": "2021-11-28T01:37:54.643000Z",
"spacegroup": 2
},
{
"id": "mp-1101250",
"created_at": "2022-09-04T14:47:05.365952Z",
"structure_string": "Tl1 In1 O2\n1.0\n6.596830 -1.691540 0.000000\n6.596830 1.691540 0.000000\n6.163090 0.000000 2.897549\nTl In O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n0.223940 0.223940 0.223940 O\n0.776060 0.776060 0.776060 O\n",
"nsites": 4,
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"elements": [
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"In",
"O"
],
"chemical_system": "In-O-Tl",
"density": 9.01831455386902,
"density_atomic": 0.061855972911310744,
"volume": 64.6663500990472,
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"formula_full": "Tl1 In1 O2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:52.809000Z",
"spacegroup": 166
},
{
"id": "mp-2645",
"created_at": "2022-09-04T14:47:05.383275Z",
"structure_string": "Yb1 Ni5\n1.0\n2.406284 -4.167807 0.000000\n2.406284 4.167807 0.000000\n0.000000 0.000000 3.938373\nYb Ni\n1 5\ndirect\n0.000000 0.000000 0.000000 Yb\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
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"density": 9.806317223635483,
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"volume": 78.99531298816987,
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"formula_full": "Yb1 Ni5",
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{
"id": "mp-726543",
"created_at": "2022-09-04T14:47:05.389541Z",
"structure_string": "Na3 Cr1 H14 C6 O16\n1.0\n6.508760 0.000000 0.000000\n1.442325 7.622635 0.000000\n1.164112 1.550810 8.618533\nNa Cr H C O\n3 1 14 6 16\ndirect\n0.000000 0.500000 0.500000 Na\n0.290663 0.553398 0.125726 Na\n0.709337 0.446602 0.874274 Na\n0.000000 0.000000 0.000000 Cr\n0.050443 0.257893 0.257651 H\n0.949557 0.742107 0.742349 H\n0.892369 0.438193 0.219304 H\n0.107631 0.561807 0.780696 H\n0.431313 0.347433 0.576585 H\n0.568687 0.652567 0.423415 H\n0.379116 0.274580 0.435585 H\n0.620884 0.725420 0.564415 H\n0.401641 0.153849 0.950036 H\n0.598359 0.846151 0.049964 H\n0.305948 0.969717 0.708173 H\n0.694052 0.030283 0.291827 H\n0.203002 0.951839 0.415726 H\n0.796998 0.048161 0.584274 H\n0.276607 0.268171 0.918821 C\n0.723393 0.731829 0.081179 C\n0.367349 0.856380 0.796707 C\n0.632651 0.143620 0.203293 C\n0.180369 0.892570 0.315749 C\n0.819631 0.107430 0.684251 C\n0.091741 0.235299 0.914876 O\n0.908259 0.764701 0.085124 O\n0.322071 0.423195 0.888513 O\n0.677929 0.576805 0.111487 O\n0.272969 0.848322 0.935860 O\n0.727031 0.151678 0.064140 O\n0.522851 0.745813 0.760475 O\n0.477149 0.254187 0.239525 O\n0.101850 0.010651 0.204528 O\n0.898150 0.989349 0.795472 O\n0.231748 0.728251 0.321402 O\n0.768252 0.271749 0.678598 O\n0.019944 0.383070 0.271921 O\n0.980056 0.616930 0.728079 O\n0.319887 0.303742 0.538772 O\n0.680113 0.696258 0.461228 O\n",
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"formula_full": "Na3 Cr1 H14 C6 O16",
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{
"id": "mp-1291746",
"created_at": "2022-09-04T14:47:05.331787Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n6.025307 -0.039481 0.091998\n0.029435 7.002879 4.947282\n0.098759 -3.506229 4.953834\nMg Mn O\n4 8 16\ndirect\n0.985557 0.007013 0.990395 Mg\n0.482793 0.501978 0.496485 Mg\n0.746016 0.623877 0.000329 Mg\n0.250134 0.126707 0.497365 Mg\n0.500167 0.879265 0.755117 Mn\n0.501114 0.874052 0.250412 Mn\n0.252691 0.620371 0.999980 Mn\n0.515191 0.244415 0.005278 Mn\n0.016557 0.745583 0.505652 Mn\n0.999914 0.371699 0.247902 Mn\n0.001042 0.375090 0.749564 Mn\n0.748484 0.128523 0.499649 Mn\n0.229127 0.367781 0.026056 O\n0.748065 0.899901 0.525475 O\n0.261646 0.878862 0.978655 O\n0.755667 0.359047 0.470657 O\n0.792648 0.380387 0.009159 O\n0.292681 0.885851 0.504704 O\n0.005251 0.601930 0.227575 O\n0.509869 0.134852 0.712664 O\n0.010624 0.601702 0.775161 O\n0.523875 0.104683 0.278593 O\n0.486463 0.645018 0.233700 O\n0.978361 0.146238 0.721318 O\n0.490355 0.617244 0.779991 O\n0.990928 0.140317 0.270196 O\n0.716481 0.868579 0.998802 O\n0.208302 0.369032 0.489165 O\n",
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"formula_full": "Mg4 Mn8 O16",
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"spacegroup": 1
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{
"id": "mp-1178209",
"created_at": "2022-09-04T14:47:05.354806Z",
"structure_string": "Fe2 Sb2 O8\n1.0\n0.000001 -0.000002 5.571850\n2.750869 5.006031 -0.000002\n-2.954317 4.723550 -0.000003\nFe Sb O\n2 2 8\ndirect\n0.499998 0.000005 0.499998 Fe\n0.999999 0.000001 0.000000 Fe\n0.249996 0.500000 0.500000 Sb\n0.750008 0.500000 0.000000 Sb\n0.250014 0.102508 0.698731 O\n0.749985 0.102508 0.198767 O\n0.250014 0.897491 0.301270 O\n0.749985 0.897491 0.801234 O\n0.000000 0.416863 0.791567 O\n0.500000 0.416852 0.291573 O\n0.500000 0.583147 0.708428 O\n0.000000 0.583135 0.208433 O\n",
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"volume": 154.80421156083295,
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"formula_full": "Fe2 Sb2 O8",
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{
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