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{
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"results": [
{
"id": "mp-1220077",
"created_at": "2022-09-04T14:48:05.509056Z",
"structure_string": "Nd3 Si3 B3 O15\n1.0\n3.436517 -5.952222 0.000000\n3.436517 5.952222 0.000000\n0.000000 0.000000 6.701119\nNd Si B O\n3 3 3 15\ndirect\n0.747710 0.665491 0.664045 Nd\n0.334509 0.082218 0.997378 Nd\n0.917782 0.252290 0.330711 Nd\n0.752228 0.667272 0.162115 Si\n0.332728 0.084956 0.495448 Si\n0.915044 0.247772 0.828781 Si\n0.232617 0.680812 0.690851 B\n0.319188 0.551805 0.024184 B\n0.448195 0.767383 0.357517 B\n0.684677 0.824064 0.305898 O\n0.175936 0.860613 0.639231 O\n0.139387 0.315323 0.972565 O\n0.474411 0.000508 0.348615 O\n0.999492 0.473903 0.681948 O\n0.526097 0.525589 0.015281 O\n0.794676 0.522683 0.329894 O\n0.477317 0.271993 0.663227 O\n0.728007 0.205324 0.996560 O\n0.196649 0.140484 0.330278 O\n0.859516 0.056164 0.663611 O\n0.943836 0.803351 0.996945 O\n0.327140 0.721994 0.890370 O\n0.278006 0.605146 0.223703 O\n0.394854 0.672860 0.557036 O\n",
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"B",
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"volume": 274.14160010963076,
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"formula_full": "Nd3 Si3 B3 O15",
"formula_reduced": "NdSiBO5",
"formula_anonymous": "ABCD5",
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"band_gap": 5.213100000000001,
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"updated_at": "2021-11-28T01:38:27.362000Z",
"spacegroup": 144
},
{
"id": "mp-23705",
"created_at": "2022-09-04T14:40:24.362115Z",
"structure_string": "Na6 Al2 H12\n1.0\n5.543095 0.000000 0.000000\n0.000000 5.345828 0.000000\n0.000000 5.349235 7.709489\nNa Al H\n6 2 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.046924 0.264726 0.246054 Na\n0.546924 0.735274 0.253946 Na\n0.953076 0.735274 0.753946 Na\n0.453076 0.264726 0.746054 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.232931 0.775915 0.563608 H\n0.732931 0.224085 0.936392 H\n0.767069 0.224085 0.436392 H\n0.267069 0.775915 0.063608 H\n0.169213 0.315373 0.956388 H\n0.669213 0.684627 0.543612 H\n0.830787 0.684627 0.043612 H\n0.330787 0.315373 0.456388 H\n0.047930 0.116216 0.783770 H\n0.547930 0.883784 0.716230 H\n0.952070 0.883784 0.216230 H\n0.452070 0.116216 0.283770 H\n",
"nsites": 20,
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"elements": [
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"Al",
"H"
],
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"density": 1.482790941203693,
"density_atomic": 0.0875461595591437,
"volume": 228.45091207557275,
"volume_molar": 6.878817746347414,
"formula_full": "Na6 Al2 H12",
"formula_reduced": "Na3AlH6",
"formula_anonymous": "AB3C6",
"energy": -61.69310003,
"energy_per_atom": -3.0846550015,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:54.116000Z",
"spacegroup": 14
},
{
"id": "mp-760266",
"created_at": "2022-09-04T14:47:15.473513Z",
"structure_string": "Li8 V8 F28\n1.0\n4.908190 0.000000 0.000000\n0.000000 7.882465 0.000000\n0.000000 0.738285 12.990682\nLi V F\n8 8 28\ndirect\n0.289687 0.984219 0.844541 Li\n0.267714 0.936979 0.312660 Li\n0.756494 0.713906 0.733754 Li\n0.275696 0.559963 0.908834 Li\n0.775696 0.440037 0.091166 Li\n0.256494 0.286094 0.266246 Li\n0.767714 0.063021 0.687340 Li\n0.789687 0.015781 0.155459 Li\n0.788111 0.828723 0.951645 V\n0.269490 0.827684 0.541773 V\n0.263417 0.658699 0.168505 V\n0.767145 0.572319 0.387286 V\n0.267145 0.427681 0.612714 V\n0.763417 0.341301 0.831495 V\n0.769490 0.172316 0.458227 V\n0.288111 0.171277 0.048355 V\n0.503161 0.976489 0.437740 F\n0.939082 0.914169 0.805595 F\n0.119015 0.942611 0.016818 F\n0.523649 0.872637 0.653191 F\n0.036183 0.844037 0.209196 F\n0.452565 0.763402 0.871281 F\n0.033626 0.773231 0.423988 F\n0.575044 0.747988 0.089916 F\n0.488371 0.714349 0.293180 F\n0.052500 0.660787 0.632621 F\n0.931065 0.568667 0.844806 F\n0.496065 0.612779 0.515677 F\n0.050308 0.600441 0.040322 F\n0.514105 0.487932 0.740830 F\n0.014105 0.512068 0.259170 F\n0.550308 0.399559 0.959678 F\n0.996065 0.387221 0.484323 F\n0.431065 0.431333 0.155194 F\n0.552500 0.339213 0.367379 F\n0.988371 0.285651 0.706820 F\n0.075044 0.252012 0.910084 F\n0.533626 0.226769 0.576012 F\n0.952565 0.236598 0.128719 F\n0.536183 0.155963 0.790804 F\n0.023649 0.127363 0.346809 F\n0.619015 0.057389 0.983182 F\n0.439082 0.085831 0.194405 F\n0.003161 0.023511 0.562260 F\n",
"nsites": 44,
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"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.287482749514985,
"density_atomic": 0.08754620149122175,
"volume": 502.5917658393423,
"volume_molar": 6.8788144515942715,
"formula_full": "Li8 V8 F28",
"formula_reduced": "Li2V2F7",
"formula_anonymous": "A2B2C7",
"energy": -277.78629478,
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"updated_at": "2021-11-28T01:38:03.384000Z",
"spacegroup": 4
},
{
"id": "mp-1311663",
"created_at": "2022-09-04T14:45:04.627670Z",
"structure_string": "Co10 Sb2 O16\n1.0\n1.730298 4.899253 3.004192\n-1.719414 -4.939594 9.071574\n5.373733 -0.078130 3.023927\nCo Sb O\n10 2 16\ndirect\n0.706206 0.568081 0.096897 Co\n0.794497 0.931733 0.903992 Co\n0.751095 0.250021 0.499011 Co\n0.002014 0.499145 0.502704 Co\n0.249440 0.250337 0.501528 Co\n0.198851 0.068299 0.094199 Co\n0.300047 0.431787 0.905299 Co\n0.248626 0.750607 0.501538 Co\n0.496384 0.998869 0.500271 Co\n0.750430 0.750470 0.498933 Co\n0.748031 0.249568 0.000856 Sb\n0.251126 0.749710 0.000728 Sb\n0.378257 0.136603 0.703503 O\n0.917823 0.636960 0.705803 O\n0.121151 0.363450 0.293061 O\n0.585806 0.863254 0.291784 O\n0.393319 0.135610 0.240675 O\n0.900474 0.632843 0.244787 O\n0.855304 0.131834 0.243871 O\n0.364776 0.635217 0.242334 O\n0.628652 0.363515 0.240762 O\n0.131920 0.863839 0.239797 O\n0.642835 0.367867 0.756165 O\n0.137342 0.865270 0.757945 O\n0.871279 0.136674 0.759325 O\n0.368844 0.636714 0.759453 O\n0.104387 0.364538 0.759152 O\n0.601086 0.867184 0.755625 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Co",
"Sb",
"O"
],
"chemical_system": "Co-O-Sb",
"density": 5.653190928224421,
"density_atomic": 0.08754625705835654,
"volume": 319.830920713558,
"volume_molar": 6.878810085490878,
"formula_full": "Co10 Sb2 O16",
"formula_reduced": "Co5SbO8",
"formula_anonymous": "AB5C8",
"energy": -199.90885558,
"energy_per_atom": -7.139601985,
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"updated_at": "2021-11-28T01:36:53.588000Z",
"spacegroup": 15
},
{
"id": "mp-1076561",
"created_at": "2022-09-04T14:39:28.673187Z",
"structure_string": "Sr4 Ca4 Ti1 Mn7 O24\n1.0\n5.445499 5.445865 0.000000\n-5.445499 5.445865 0.000000\n0.000000 0.003530 7.703495\nSr Ca Ti Mn O\n4 4 1 7 24\ndirect\n0.248349 0.751853 0.751842 Sr\n0.751704 0.751704 0.751915 Sr\n0.751853 0.248349 0.751842 Sr\n0.248201 0.248201 0.248097 Sr\n0.247493 0.752199 0.247649 Ca\n0.752475 0.752475 0.247658 Ca\n0.247706 0.247706 0.752241 Ca\n0.752199 0.247493 0.247649 Ca\n0.500003 0.500003 0.497393 Ti\n0.000109 0.499946 0.000817 Mn\n0.499946 0.499946 0.000362 Mn\n0.000071 0.499919 0.498791 Mn\n0.000068 0.000068 0.000885 Mn\n0.499946 0.000109 0.000817 Mn\n0.000098 0.000098 0.499055 Mn\n0.499919 0.000071 0.498791 Mn\n0.999998 0.750176 0.006636 O\n0.499942 0.749903 0.006858 O\n0.000012 0.749879 0.493330 O\n0.499971 0.752672 0.495475 O\n0.999981 0.249840 0.000929 O\n0.500068 0.250054 0.000776 O\n0.999976 0.250119 0.499300 O\n0.500057 0.247333 0.498683 O\n0.003035 0.497037 0.749971 O\n0.498302 0.498302 0.752727 O\n0.997016 0.502903 0.250131 O\n0.501521 0.501521 0.247335 O\n0.002867 0.002867 0.750164 O\n0.497037 0.003035 0.749971 O\n0.997202 0.997202 0.249791 O\n0.502903 0.997016 0.250131 O\n0.250054 0.500068 0.000776 O\n0.749903 0.499942 0.006858 O\n0.247333 0.500057 0.498683 O\n0.752672 0.499971 0.495475 O\n0.249840 0.999981 0.000929 O\n0.750176 0.999998 0.006636 O\n0.250119 0.999976 0.499300 O\n0.749879 0.000012 0.493330 O\n",
"nsites": 40,
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"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.823548921702376,
"density_atomic": 0.08754626789450819,
"volume": 456.9012587515363,
"volume_molar": 6.878809234057334,
"formula_full": "Sr4 Ca4 Ti1 Mn7 O24",
"formula_reduced": "Sr4Ca4TiMn7O24",
"formula_anonymous": "AB4C4D7E24",
"energy": -308.56582543,
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"updated_at": "2021-11-28T01:34:24.900000Z",
"spacegroup": 8
},
{
"id": "mp-1154515",
"created_at": "2022-09-04T14:40:07.024198Z",
"structure_string": "Mg2 Ti2 Si4 O12\n1.0\n4.597196 4.969247 0.000000\n-4.597196 4.969247 0.000000\n0.000000 1.501901 5.000099\nMg Ti Si O\n2 2 4 12\ndirect\n0.742496 0.257504 0.750000 Mg\n0.257504 0.742496 0.250000 Mg\n0.917778 0.082222 0.250000 Ti\n0.082222 0.917778 0.750000 Ti\n0.392410 0.208263 0.246007 Si\n0.791737 0.607590 0.253993 Si\n0.208263 0.392410 0.746007 Si\n0.607590 0.791737 0.753993 Si\n0.382646 0.317644 0.504877 O\n0.682356 0.617354 0.995123 O\n0.617354 0.682356 0.495123 O\n0.317644 0.382646 0.004877 O\n0.622684 0.143555 0.129869 O\n0.856445 0.377316 0.370131 O\n0.377316 0.856445 0.870131 O\n0.143555 0.622684 0.629869 O\n0.024536 0.230450 0.841135 O\n0.769550 0.975464 0.658865 O\n0.230450 0.024536 0.341135 O\n0.975464 0.769550 0.158865 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.2613127162986535,
"density_atomic": 0.08754629925334398,
"volume": 228.45054754540143,
"volume_molar": 6.878806770087399,
"formula_full": "Mg2 Ti2 Si4 O12",
"formula_reduced": "MgTi(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -160.57797945,
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"spacegroup": 15
},
{
"id": "mp-849327",
"created_at": "2022-09-04T14:39:41.153534Z",
"structure_string": "Li8 Cu4 P12 O36\n1.0\n8.523692 0.000000 0.000000\n0.000000 8.966274 0.000000\n0.000000 0.000000 8.967528\nLi Cu P O\n8 4 12 36\ndirect\n0.639184 0.838211 0.324975 Li\n0.007742 0.951934 0.970097 Li\n0.492258 0.048066 0.470097 Li\n0.860816 0.161789 0.824975 Li\n0.360816 0.338211 0.175025 Li\n0.992258 0.451934 0.529903 Li\n0.507742 0.548066 0.029903 Li\n0.139184 0.661789 0.675025 Li\n0.848178 0.869392 0.604317 Cu\n0.651822 0.130608 0.104317 Cu\n0.151822 0.369392 0.895683 Cu\n0.348178 0.630608 0.395683 Cu\n0.705292 0.801363 0.935436 P\n0.468574 0.816586 0.681301 P\n0.314668 0.989297 0.192272 P\n0.185332 0.010703 0.692272 P\n0.031426 0.183414 0.181301 P\n0.794708 0.198637 0.435436 P\n0.294708 0.301363 0.564564 P\n0.531426 0.316586 0.818699 P\n0.685332 0.489297 0.307728 P\n0.814668 0.510703 0.807728 P\n0.968574 0.683414 0.318699 P\n0.205292 0.698637 0.064564 P\n0.547254 0.772293 0.838732 O\n0.868746 0.811466 0.368167 O\n0.655683 0.836559 0.090685 O\n0.271701 0.870039 0.060760 O\n0.591603 0.880792 0.577922 O\n0.095436 0.883361 0.625717 O\n0.383138 0.911538 0.326180 O\n0.821300 0.899519 0.854160 O\n0.361309 0.956567 0.734692 O\n0.138691 0.043433 0.234692 O\n0.678700 0.100481 0.354160 O\n0.116862 0.088462 0.826180 O\n0.404564 0.116639 0.125717 O\n0.908397 0.119208 0.077922 O\n0.228299 0.129961 0.560760 O\n0.844317 0.163441 0.590685 O\n0.631254 0.188534 0.868167 O\n0.952746 0.227707 0.338732 O\n0.452746 0.272293 0.661268 O\n0.131254 0.311466 0.131833 O\n0.344317 0.336559 0.409315 O\n0.728299 0.370039 0.439240 O\n0.408397 0.380792 0.922078 O\n0.904564 0.383361 0.874283 O\n0.616862 0.411538 0.173820 O\n0.178700 0.399519 0.645840 O\n0.638691 0.456567 0.765308 O\n0.861309 0.543433 0.265308 O\n0.321300 0.600481 0.145840 O\n0.883138 0.588462 0.673820 O\n0.595436 0.616639 0.374283 O\n0.091603 0.619208 0.422078 O\n0.771701 0.629961 0.939240 O\n0.155683 0.663441 0.909315 O\n0.368746 0.688534 0.631833 O\n0.047254 0.727707 0.161268 O\n",
"nsites": 60,
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"elements": [
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"P",
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],
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"density_atomic": 0.08754649318446657,
"volume": 685.3501244598777,
"volume_molar": 6.878791532301506,
"formula_full": "Li8 Cu4 P12 O36",
"formula_reduced": "Li2Cu(PO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -418.11397555,
"energy_per_atom": -6.968566259166667,
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"updated_at": "2021-11-28T01:34:27.973000Z",
"spacegroup": 19
},
{
"id": "mp-1233784",
"created_at": "2022-09-04T14:45:17.589221Z",
"structure_string": "Mg1 Co5 Sb1 O8\n1.0\n5.280997 -0.165363 3.030597\n1.601815 5.302738 3.033644\n-0.000448 0.003130 6.062021\nMg Co Sb O\n1 5 1 8\ndirect\n0.000000 0.500000 0.000000 Mg\n0.089617 0.034493 0.187957 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.910383 0.965507 0.812043 Co\n0.000000 0.500000 0.500000 Sb\n0.211097 0.274915 0.266319 O\n0.277834 0.689518 0.266084 O\n0.211174 0.275168 0.748020 O\n0.719533 0.267962 0.256345 O\n0.280467 0.732038 0.743655 O\n0.722166 0.310482 0.733916 O\n0.788826 0.724832 0.251980 O\n0.788903 0.725085 0.733681 O\n",
"nsites": 15,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Co-Mg-O-Sb",
"density": 5.511882708038138,
"density_atomic": 0.08754652500006675,
"volume": 171.3374688485758,
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"formula_full": "Mg1 Co5 Sb1 O8",
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"formula_anonymous": "ABC5D8",
"energy": -101.93292694,
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"spacegroup": 12
},
{
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{
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}