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{
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"results": [
{
"id": "mp-1233331",
"created_at": "2022-09-04T14:45:09.240240Z",
"structure_string": "Mg1 Al2 H4 Pb2 O4 F6\n1.0\n6.100011 0.171471 -2.055968\n-1.634946 7.683278 0.031732\n-0.026942 0.098040 5.443667\nMg Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.029470 0.594150 0.516992 Mg\n0.195664 0.644607 0.105948 Al\n0.824435 0.344992 0.862826 Al\n0.257245 0.375680 0.901025 H\n0.777107 0.610735 0.035322 H\n0.179115 0.882077 0.799467 H\n0.824757 0.187015 0.258070 H\n0.638480 0.908136 0.850031 Pb\n0.338279 0.133311 0.421947 Pb\n0.136613 0.440745 0.883410 O\n0.888973 0.536111 0.103665 O\n0.099980 0.764752 0.807613 O\n0.873967 0.169445 0.109392 O\n0.150585 0.809077 0.314108 F\n0.785880 0.169492 0.613114 F\n0.267350 0.521384 0.406901 F\n0.760667 0.484369 0.580824 F\n0.484646 0.734867 0.165487 F\n0.528453 0.318685 0.826358 F\n",
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],
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"volume": 256.54516776768645,
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"formula_full": "Mg1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "MgAl2H4Pb2(O2F3)2",
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"spacegroup": 1
},
{
"id": "mp-1360762",
"created_at": "2022-09-04T14:45:12.491426Z",
"structure_string": "Ba3 Al2 Sb6 O21\n1.0\n2.602250 7.331579 0.000000\n-2.602250 7.331579 0.000000\n0.000000 2.423739 14.130982\nBa Al Sb O\n3 2 6 21\ndirect\n0.583710 0.081594 0.842976 Ba\n0.918406 0.416290 0.157024 Ba\n0.466990 0.533010 0.500000 Ba\n0.688264 0.871647 0.338098 Al\n0.128353 0.311736 0.661902 Al\n0.917349 0.282162 0.906851 Sb\n0.201426 0.632386 0.230859 Sb\n0.717019 0.877247 0.579012 Sb\n0.367614 0.798574 0.769141 Sb\n0.717838 0.082651 0.093149 Sb\n0.122753 0.282981 0.420988 Sb\n0.513265 0.469669 0.750650 O\n0.818510 0.824401 0.209215 O\n0.114930 0.047339 0.452320 O\n0.742147 0.888794 0.016961 O\n0.341146 0.162929 0.299786 O\n0.316113 0.960522 0.640759 O\n0.040742 0.969419 0.856982 O\n0.328928 0.391998 0.134157 O\n0.772829 0.580936 0.361884 O\n0.608002 0.671072 0.865843 O\n0.030581 0.959258 0.143018 O\n0.419064 0.227171 0.638116 O\n0.837071 0.658854 0.700214 O\n0.111206 0.257853 0.983039 O\n0.039478 0.683887 0.359241 O\n0.961052 0.476130 0.543654 O\n0.659427 0.340573 0.000000 O\n0.523870 0.038948 0.456346 O\n0.175599 0.181490 0.790785 O\n0.530331 0.486735 0.249350 O\n0.952661 0.885070 0.547680 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Al",
"Sb",
"O"
],
"chemical_system": "Al-Ba-O-Sb",
"density": 4.719524997528112,
"density_atomic": 0.059347318873872,
"volume": 539.1987474279682,
"volume_molar": 10.1472836082091,
"formula_full": "Ba3 Al2 Sb6 O21",
"formula_reduced": "Ba3Al2(Sb2O7)3",
"formula_anonymous": "A2B3C6D21",
"energy": -214.95341905,
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"band_gap": 1.4176000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.335000Z",
"spacegroup": 5
},
{
"id": "mp-1041329",
"created_at": "2022-09-04T14:45:09.245461Z",
"structure_string": "Ca6 Mn12 O24\n1.0\n6.054205 0.000000 0.000000\n-3.019968 5.724954 0.000000\n-0.051817 -1.208854 15.519140\nCa Mn O\n6 12 24\ndirect\n0.338744 0.170587 0.950347 Ca\n0.000538 0.487449 0.615731 Ca\n0.664999 0.830284 0.664728 Ca\n0.664582 0.821875 0.275176 Ca\n0.010364 0.517650 0.005624 Ca\n0.992054 0.492362 0.380439 Ca\n0.332172 0.663969 0.834061 Mn\n0.835158 0.668482 0.833803 Mn\n0.992044 0.981593 0.497720 Mn\n0.837268 0.178980 0.831788 Mn\n0.491767 0.987690 0.496280 Mn\n0.327895 0.159200 0.335112 Mn\n0.324235 0.164202 0.719396 Mn\n0.667943 0.338128 0.169362 Mn\n0.499034 0.498087 0.489716 Mn\n0.170267 0.337633 0.169231 Mn\n0.177979 0.852805 0.172684 Mn\n0.675308 0.846181 0.047716 Mn\n0.709279 0.379153 0.892541 O\n0.013735 0.534610 0.759585 O\n0.140510 0.343493 0.899998 O\n0.145601 0.791817 0.903941 O\n0.360737 0.675290 0.551818 O\n0.514804 0.532310 0.759415 O\n0.698839 0.832670 0.420067 O\n0.525316 0.009424 0.763626 O\n0.653356 0.799197 0.910307 O\n0.826202 0.682899 0.553333 O\n0.805321 0.111887 0.563182 O\n0.970635 0.971778 0.773245 O\n0.056494 0.029258 0.250134 O\n0.186566 0.874061 0.427066 O\n0.173147 0.280033 0.427841 O\n0.351936 0.203900 0.098524 O\n0.278315 0.125600 0.582037 O\n0.473105 0.027221 0.252714 O\n0.471681 0.442252 0.248703 O\n0.605806 0.286003 0.427785 O\n0.849185 0.202351 0.094855 O\n0.859336 0.693644 0.106703 O\n0.990458 0.478534 0.237483 O\n0.337286 0.695460 0.106183 O\n",
"nsites": 42,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.9629564001191784,
"density_atomic": 0.07808228527129456,
"volume": 537.8940928031533,
"volume_molar": 7.712557001983552,
"formula_full": "Ca6 Mn12 O24",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -340.23752244,
"energy_per_atom": -8.100893391428572,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.833000Z",
"spacegroup": 1
},
{
"id": "mp-1101159",
"created_at": "2022-09-04T14:45:09.245898Z",
"structure_string": "Zr4 N4 O2\n1.0\n2.809557 4.768967 0.000000\n-2.809557 4.768967 0.000000\n0.000000 3.262420 4.948297\nZr N O\n4 4 2\ndirect\n0.865652 0.330097 0.425920 Zr\n0.330097 0.865652 0.925920 Zr\n0.627293 0.149360 0.073992 Zr\n0.149360 0.627293 0.573992 Zr\n0.052303 0.959294 0.735366 N\n0.959294 0.052303 0.235366 N\n0.255627 0.454515 0.253283 N\n0.454515 0.255627 0.753283 N\n0.557413 0.748446 0.261440 O\n0.748446 0.557413 0.761440 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.671843140711644,
"density_atomic": 0.07541401817402794,
"volume": 132.60134179462048,
"volume_molar": 7.9854394525207555,
"formula_full": "Zr4 N4 O2",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -100.0316785,
"energy_per_atom": -10.00316785,
"energy_above_hull": null,
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"band_gap": 2.0306,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.180000Z",
"spacegroup": 9
},
{
"id": "mp-769476",
"created_at": "2022-09-04T14:45:12.502783Z",
"structure_string": "Li6 Fe3 Cu1 P6 O24\n1.0\n8.524903 0.000000 0.000000\n4.050664 7.558832 0.000000\n4.055596 2.442895 7.162730\nLi Fe Cu P O\n6 3 1 6 24\ndirect\n0.024598 0.002994 0.992108 Li\n0.754922 0.148524 0.349250 Li\n0.474440 0.506099 0.494173 Li\n0.220081 0.848611 0.658521 Li\n0.661889 0.219547 0.847188 Li\n0.845504 0.662505 0.217735 Li\n0.145728 0.145172 0.136070 Fe\n0.353876 0.363190 0.353990 Fe\n0.646452 0.646128 0.648113 Fe\n0.853070 0.851523 0.852218 Cu\n0.050618 0.750109 0.453211 P\n0.452681 0.051692 0.747756 P\n0.748921 0.455497 0.049588 P\n0.248848 0.544715 0.955873 P\n0.546564 0.961326 0.249807 P\n0.953218 0.248064 0.539501 P\n0.123310 0.301998 0.489445 O\n0.313148 0.505804 0.113722 O\n0.040033 0.922508 0.273123 O\n0.529922 0.115732 0.306772 O\n0.244500 0.597149 0.421739 O\n0.032397 0.798142 0.615808 O\n0.263815 0.063834 0.908474 O\n0.443736 0.238228 0.581688 O\n0.595446 0.426518 0.245494 O\n0.193482 0.382972 0.991259 O\n0.081702 0.734204 0.951175 O\n0.372052 0.007072 0.206806 O\n0.615681 0.028327 0.800914 O\n0.906586 0.262085 0.065321 O\n0.803410 0.614634 0.028285 O\n0.400207 0.578598 0.758630 O\n0.577379 0.763294 0.400378 O\n0.731733 0.951518 0.077952 O\n0.966646 0.200570 0.381328 O\n0.759443 0.401698 0.581916 O\n0.494855 0.888722 0.687578 O\n0.953972 0.079823 0.727638 O\n0.685117 0.497440 0.890132 O\n0.890019 0.682430 0.500322 O\n",
"nsites": 40,
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"elements": [
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"Fe",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Fe-Li-O-P",
"density": 3.0312707340486833,
"density_atomic": 0.08666370894186687,
"volume": 461.554213273189,
"volume_molar": 6.948861101755512,
"formula_full": "Li6 Fe3 Cu1 P6 O24",
"formula_reduced": "Li6Fe3Cu(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -288.00923453,
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"updated_at": "2021-11-28T01:36:55.491000Z",
"spacegroup": 1
},
{
"id": "mp-1177207",
"created_at": "2022-09-04T14:45:12.873346Z",
"structure_string": "Li4 V5 Cr3 O16\n1.0\n5.866867 0.000000 0.000000\n-2.923525 -5.127984 0.000000\n-0.024239 0.006632 -9.521947\nLi V Cr O\n4 5 3 16\ndirect\n0.329533 0.667403 0.895191 Li\n0.000575 0.999579 0.994997 Li\n0.002642 0.001750 0.496241 Li\n0.664454 0.334295 0.391977 Li\n0.348584 0.175799 0.716390 V\n0.336250 0.668178 0.489743 V\n0.173352 0.828962 0.215339 V\n0.671639 0.330230 0.991138 V\n0.829626 0.657753 0.712440 V\n0.171543 0.339498 0.214455 Cr\n0.660164 0.827755 0.213960 Cr\n0.831594 0.170236 0.713154 Cr\n0.171560 0.337890 0.596362 O\n0.479396 0.522808 0.341162 O\n0.323301 0.674025 0.104540 O\n0.006157 0.994917 0.308394 O\n0.013975 0.006980 0.806927 O\n0.662919 0.829184 0.595967 O\n0.041534 0.527224 0.344436 O\n0.474545 0.959521 0.343354 O\n0.828432 0.169123 0.095365 O\n0.173113 0.835884 0.597131 O\n0.517815 0.039978 0.842262 O\n0.957196 0.478551 0.842789 O\n0.649490 0.322041 0.601371 O\n0.333423 0.163931 0.097980 O\n0.511684 0.469636 0.848390 O\n0.835203 0.666570 0.096388 O\n",
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"elements": [
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"Cr",
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],
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"density": 4.025423155796627,
"density_atomic": 0.09774158267823191,
"volume": 286.4696808949452,
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"formula_full": "Li4 V5 Cr3 O16",
"formula_reduced": "Li4V5Cr3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -229.5360712,
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"updated_at": "2021-11-28T01:36:54.754000Z",
"spacegroup": 1
},
{
"id": "mp-1336376",
"created_at": "2022-09-04T14:45:11.738433Z",
"structure_string": "Li14 V9 P16 O56\n1.0\n9.764945 0.000000 0.000000\n-3.342943 10.343253 0.000000\n-1.219681 -5.671140 11.220128\nLi V P O\n14 9 16 56\ndirect\n0.148421 0.019468 0.110211 Li\n0.930426 0.125545 0.412184 Li\n0.047665 0.371930 0.088282 Li\n0.426170 0.131657 0.906966 Li\n0.547563 0.374211 0.589480 Li\n0.367799 0.500428 0.183159 Li\n0.866189 0.490644 0.678967 Li\n0.133811 0.509356 0.321033 Li\n0.632201 0.499572 0.816841 Li\n0.452437 0.625789 0.410520 Li\n0.573830 0.868343 0.093034 Li\n0.952335 0.628070 0.911718 Li\n0.069574 0.874455 0.587816 Li\n0.851579 0.980532 0.889789 Li\n0.700269 0.227915 0.076541 V\n0.500000 0.000000 0.500000 V\n0.566683 0.267116 0.294864 V\n0.198400 0.225303 0.577249 V\n0.937294 0.743191 0.197366 V\n0.062706 0.256809 0.802634 V\n0.801600 0.774697 0.422751 V\n0.433317 0.732884 0.705136 V\n0.299731 0.772085 0.923459 V\n0.971632 0.050879 0.229585 P\n0.358263 0.302855 0.010508 P\n0.470730 0.049455 0.728484 P\n0.812188 0.462973 0.135897 P\n0.232021 0.204876 0.339566 P\n0.850728 0.294590 0.513209 P\n0.727923 0.206715 0.838645 P\n0.692965 0.538409 0.364846 P\n0.307035 0.461591 0.635154 P\n0.272077 0.793285 0.161355 P\n0.149272 0.705410 0.486791 P\n0.767979 0.795124 0.660434 P\n0.187812 0.537027 0.864103 P\n0.529270 0.950545 0.271516 P\n0.641737 0.697145 0.989492 P\n0.028368 0.949121 0.770415 P\n0.595550 0.018449 0.163701 O\n0.920777 0.190041 0.143503 O\n0.549116 0.047831 0.333868 O\n0.152331 0.094491 0.273399 O\n0.750228 0.312712 0.214226 O\n0.843284 0.454942 0.029465 O\n0.702035 0.198501 0.482858 O\n0.975576 0.271778 0.480776 O\n0.400429 0.310274 0.131771 O\n0.394009 0.182552 0.389561 O\n0.650517 0.089442 0.776534 O\n0.093146 0.015155 0.661481 O\n0.153783 0.154620 0.438825 O\n0.892865 0.302266 0.634331 O\n0.421920 0.189229 0.642334 O\n0.886575 0.180343 0.889093 O\n0.944193 0.539093 0.202445 O\n0.674599 0.541991 0.086650 O\n0.209725 0.352454 0.248562 O\n0.041065 0.044471 0.831075 O\n0.646727 0.159072 0.935575 O\n0.826633 0.454176 0.416166 O\n0.559045 0.465230 0.296651 O\n0.702117 0.352801 0.744936 O\n0.516717 0.716192 0.024161 O\n0.785988 0.800168 0.012844 O\n0.243505 0.311799 0.713051 O\n0.339236 0.452593 0.529361 O\n0.660764 0.547407 0.470639 O\n0.756495 0.688201 0.286949 O\n0.214012 0.199832 0.987156 O\n0.483283 0.283808 0.975839 O\n0.297883 0.647199 0.255064 O\n0.440955 0.534770 0.703349 O\n0.173367 0.545824 0.583834 O\n0.353273 0.840928 0.064425 O\n0.958935 0.955529 0.168925 O\n0.790275 0.647546 0.751438 O\n0.325401 0.458009 0.913350 O\n0.055807 0.460907 0.797555 O\n0.113425 0.819657 0.110907 O\n0.578080 0.810771 0.357666 O\n0.107135 0.697734 0.365669 O\n0.846217 0.845380 0.561175 O\n0.906854 0.984845 0.338519 O\n0.349483 0.910558 0.223466 O\n0.605991 0.817448 0.610439 O\n0.599571 0.689726 0.868229 O\n0.024424 0.728222 0.519224 O\n0.297965 0.801499 0.517142 O\n0.156716 0.545058 0.970535 O\n0.249772 0.687288 0.785774 O\n0.847669 0.905509 0.726601 O\n0.450884 0.952169 0.666132 O\n0.079223 0.809959 0.856497 O\n0.404450 0.981551 0.836299 O\n",
"nsites": 95,
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"elements": [
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],
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"density_atomic": 0.08382988001142977,
"volume": 1133.2474767594472,
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"formula_full": "Li14 V9 P16 O56",
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"updated_at": "2021-11-28T01:36:55.256000Z",
"spacegroup": 2
},
{
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