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{
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"results": [
{
"id": "mp-1291335",
"created_at": "2022-09-04T14:48:12.914144Z",
"structure_string": "Li6 Fe6 B6 O18\n1.0\n0.010990 0.008892 6.301733\n4.098024 7.100927 0.016776\n-4.093780 7.106187 3.153688\nLi Fe B O\n6 6 6 18\ndirect\n0.901537 0.281200 0.702305 Li\n0.397484 0.281707 0.701609 Li\n0.109663 0.016253 0.281183 Li\n0.608651 0.016455 0.281593 Li\n0.238845 0.701640 0.016924 Li\n0.744235 0.702684 0.016180 Li\n0.505950 0.376324 0.989743 Fe\n0.808858 0.631585 0.382318 Fe\n0.181474 0.989795 0.634252 Fe\n0.003984 0.368796 0.992723 Fe\n0.315348 0.638168 0.368914 Fe\n0.680595 0.992810 0.637301 Fe\n0.084388 0.333202 0.333247 B\n0.583842 0.334331 0.332364 B\n0.999816 0.997482 0.001166 B\n0.500294 0.001395 0.999322 B\n0.415712 0.666969 0.666770 B\n0.916508 0.666485 0.666608 B\n0.599486 0.110098 0.803631 O\n0.099852 0.107377 0.805476 O\n0.944903 0.085670 0.109413 O\n0.445164 0.087801 0.107931 O\n0.955435 0.802531 0.088216 O\n0.456531 0.805671 0.085406 O\n0.031786 0.137529 0.440537 O\n0.532061 0.139322 0.439140 O\n0.040784 0.439896 0.421825 O\n0.539259 0.441252 0.420835 O\n0.179819 0.421377 0.138294 O\n0.680232 0.422897 0.136874 O\n0.358933 0.471847 0.782510 O\n0.860785 0.471409 0.781934 O\n0.375161 0.783288 0.745525 O\n0.874397 0.782299 0.745638 O\n0.513922 0.746298 0.471343 O\n0.014303 0.746159 0.470953 O\n",
"nsites": 36,
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"elements": [
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"Fe",
"B",
"O"
],
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"density": 3.302540891996987,
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"formula_full": "Li6 Fe6 B6 O18",
"formula_reduced": "LiFeBO3",
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"energy": -275.16710854,
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"updated_at": "2021-11-28T01:38:32.322000Z",
"spacegroup": 8
},
{
"id": "mp-562631",
"created_at": "2022-09-04T14:48:12.993663Z",
"structure_string": "K4 S2 O8\n1.0\n2.721342 -4.713503 0.000000\n2.721342 4.713503 0.000000\n0.000000 0.000000 9.563305\nK S O\n4 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.666667 0.333333 0.921130 K\n0.000000 0.000000 0.500000 K\n0.333333 0.666667 0.078870 K\n0.333333 0.666667 0.715826 S\n0.666667 0.333333 0.284174 S\n0.666667 0.333333 0.436951 O\n0.333333 0.666667 0.563049 O\n0.865903 0.731805 0.760716 O\n0.268195 0.134097 0.760716 O\n0.134097 0.865903 0.239284 O\n0.134097 0.268195 0.239284 O\n0.731805 0.865903 0.239284 O\n0.865903 0.134097 0.760716 O\n",
"nsites": 14,
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"elements": [
"K",
"S",
"O"
],
"chemical_system": "K-O-S",
"density": 2.358901976542859,
"density_atomic": 0.05706411955687125,
"volume": 245.33805320604867,
"volume_molar": 10.55328778707996,
"formula_full": "K4 S2 O8",
"formula_reduced": "K2SO4",
"formula_anonymous": "AB2C4",
"energy": -58.81431906000001,
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"updated_at": "2021-11-28T01:38:35.615000Z",
"spacegroup": 164
},
{
"id": "mp-1174308",
"created_at": "2022-09-04T14:48:12.907640Z",
"structure_string": "Li8 Mn6 O14\n1.0\n5.098506 0.000000 0.000000\n-1.723385 -5.569738 0.000000\n-1.451186 0.438271 -9.164701\nLi Mn O\n8 6 14\ndirect\n0.361266 0.712542 0.220117 Li\n0.638734 0.287458 0.779883 Li\n0.774889 0.571456 0.086683 Li\n0.084283 0.143704 0.631218 Li\n0.225111 0.428544 0.913317 Li\n0.500000 0.000000 0.500000 Li\n0.915717 0.856296 0.368782 Li\n0.500000 0.500000 0.500000 Li\n0.925375 0.355520 0.367244 Mn\n0.074625 0.644480 0.632756 Mn\n0.218189 0.927983 0.925901 Mn\n0.781811 0.072017 0.074099 Mn\n0.350617 0.214386 0.226870 Mn\n0.649383 0.785614 0.773130 Mn\n0.184410 0.660629 0.441477 O\n0.504590 0.231742 0.995994 O\n0.639270 0.510278 0.284970 O\n0.935243 0.085681 0.856907 O\n0.052678 0.377594 0.167603 O\n0.365503 0.944982 0.705219 O\n0.810559 0.807393 0.573550 O\n0.495410 0.768258 0.004006 O\n0.815590 0.339371 0.558523 O\n0.947322 0.622406 0.832397 O\n0.189441 0.192607 0.426450 O\n0.360730 0.489722 0.715030 O\n0.634497 0.055018 0.294781 O\n0.064757 0.914319 0.143093 O\n",
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"elements": [
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],
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"density": 3.886653510388839,
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"volume": 260.25315422829686,
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"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy": -199.42456695,
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"updated_at": "2021-11-28T01:38:37.252000Z",
"spacegroup": 2
},
{
"id": "mp-780241",
"created_at": "2022-09-04T14:48:12.914707Z",
"structure_string": "Na40 Gd8 O32\n1.0\n15.083983 0.000000 0.000000\n0.000000 15.083983 0.000000\n0.000000 0.000000 5.546357\nNa Gd O\n40 8 32\ndirect\n0.763814 0.236186 0.000000 Na\n0.736186 0.263814 0.500000 Na\n0.236186 0.236186 0.000000 Na\n0.263814 0.263814 0.500000 Na\n0.104736 0.351367 0.560714 Na\n0.895264 0.351367 0.560714 Na\n0.372420 0.372420 0.000000 Na\n0.627580 0.372420 0.000000 Na\n0.851367 0.395264 0.060714 Na\n0.148633 0.395264 0.060714 Na\n0.000000 0.500000 0.123413 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.623413 Na\n0.851367 0.604736 0.060714 Na\n0.148633 0.604736 0.060714 Na\n0.372420 0.627580 0.000000 Na\n0.627580 0.627580 0.000000 Na\n0.895264 0.648633 0.560714 Na\n0.104736 0.648633 0.560714 Na\n0.763814 0.763814 0.000000 Na\n0.736186 0.736186 0.500000 Na\n0.236186 0.763814 0.000000 Na\n0.263814 0.736186 0.500000 Na\n0.395264 0.851367 0.939286 Na\n0.604736 0.851367 0.939286 Na\n0.872420 0.872420 0.500000 Na\n0.127580 0.872420 0.500000 Na\n0.351367 0.895264 0.439286 Na\n0.648633 0.895264 0.439286 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.876587 Na\n0.500000 0.000000 0.376587 Na\n0.351367 0.104736 0.439286 Na\n0.648633 0.104736 0.439286 Na\n0.872420 0.127580 0.500000 Na\n0.127580 0.127580 0.500000 Na\n0.395264 0.148633 0.939286 Na\n0.604736 0.148633 0.939286 Na\n0.500000 0.264698 0.464706 Gd\n0.264698 0.500000 0.535294 Gd\n0.735302 0.500000 0.535294 Gd\n0.500000 0.735302 0.464706 Gd\n0.000000 0.764698 0.035294 Gd\n0.764698 0.000000 0.964706 Gd\n0.235302 0.000000 0.964706 Gd\n0.000000 0.235302 0.035294 Gd\n0.877381 0.256387 0.251146 O\n0.122619 0.256387 0.251146 O\n0.756387 0.377381 0.751146 O\n0.243613 0.377381 0.751146 O\n0.000000 0.372341 0.864132 O\n0.500000 0.369742 0.742505 O\n0.872341 0.500000 0.364132 O\n0.369742 0.500000 0.257495 O\n0.630258 0.500000 0.257495 O\n0.127659 0.500000 0.364132 O\n0.500000 0.630258 0.742505 O\n0.000000 0.627659 0.864132 O\n0.243613 0.622619 0.751146 O\n0.756387 0.622619 0.751146 O\n0.877381 0.743613 0.251146 O\n0.122619 0.743613 0.251146 O\n0.377381 0.756387 0.248854 O\n0.622619 0.756387 0.248854 O\n0.743613 0.877381 0.748854 O\n0.256387 0.877381 0.748854 O\n0.500000 0.872341 0.635868 O\n0.000000 0.869742 0.757495 O\n0.869742 0.000000 0.242505 O\n0.130258 0.000000 0.242505 O\n0.372341 0.000000 0.135868 O\n0.627659 0.000000 0.135868 O\n0.000000 0.130258 0.757495 O\n0.500000 0.127659 0.635868 O\n0.743613 0.122619 0.748854 O\n0.256387 0.122619 0.748854 O\n0.377381 0.243613 0.248854 O\n0.622619 0.243613 0.248854 O\n",
"nsites": 80,
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"elements": [
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"Gd",
"O"
],
"chemical_system": "Gd-Na-O",
"density": 3.539095764220964,
"density_atomic": 0.06339428358283716,
"volume": 1261.9434352541296,
"volume_molar": 9.499501247822895,
"formula_full": "Na40 Gd8 O32",
"formula_reduced": "Na5GdO4",
"formula_anonymous": "AB4C5",
"energy": -486.593441,
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"updated_at": "2021-11-28T01:38:38.653000Z",
"spacegroup": 137
},
{
"id": "mp-1229084",
"created_at": "2022-09-04T14:48:12.945142Z",
"structure_string": "Ag1 W2 Br6 O2\n1.0\n1.934653 7.246986 0.000000\n-1.934653 7.246986 0.000000\n0.000000 4.150002 10.762952\nAg W Br O\n1 2 6 2\ndirect\n0.257371 0.257371 0.472561 Ag\n0.087973 0.087973 0.823431 W\n0.915809 0.915809 0.173070 W\n0.275598 0.275598 0.710763 Br\n0.726427 0.726427 0.296516 Br\n0.110732 0.110732 0.043065 Br\n0.891965 0.891965 0.954531 Br\n0.052929 0.052929 0.622147 Br\n0.944955 0.944955 0.376970 Br\n0.585534 0.585534 0.827648 O\n0.416109 0.416109 0.166999 O\n",
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],
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"formula_full": "Ag1 W2 Br6 O2",
"formula_reduced": "AgW2(Br3O)2",
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"energy": -60.53244002,
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{
"id": "mp-1044715",
"created_at": "2022-09-04T14:48:12.991160Z",
"structure_string": "Zn2 Cu4 O8\n1.0\n5.151203 -2.967915 0.000000\n5.151203 2.967915 0.000000\n3.441210 0.000000 4.847832\nZn Cu O\n2 4 8\ndirect\n0.007642 0.007642 0.007642 Zn\n0.624813 0.624813 0.624813 Zn\n0.246490 0.246490 0.246490 Cu\n0.625056 0.625056 0.125590 Cu\n0.125590 0.625056 0.625056 Cu\n0.625056 0.125590 0.625056 Cu\n0.375129 0.838682 0.375129 O\n0.838682 0.375129 0.375129 O\n0.375129 0.375129 0.838682 O\n0.375543 0.375543 0.375543 O\n0.872752 0.872752 0.872752 O\n0.871175 0.871175 0.415767 O\n0.415767 0.871175 0.871175 O\n0.871175 0.415767 0.871175 O\n",
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"density": 5.7468043474972275,
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"formula_full": "Zn2 Cu4 O8",
"formula_reduced": "Zn(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -73.34164414,
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"updated_at": "2021-11-28T01:38:41.062000Z",
"spacegroup": 160
},
{
"id": "mp-1396010",
"created_at": "2022-09-04T14:48:12.959930Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n1.473246 7.605346 0.000000\n-1.473246 7.605346 0.000000\n0.000000 5.329162 7.575650\nZn Fe O\n2 4 8\ndirect\n0.688603 0.688603 0.833329 Zn\n0.311397 0.311397 0.166671 Zn\n0.396236 0.396236 0.795983 Fe\n0.851524 0.851524 0.479349 Fe\n0.148476 0.148476 0.520651 Fe\n0.603764 0.603764 0.204017 Fe\n0.142340 0.142340 0.302936 O\n0.550482 0.550482 0.652439 O\n0.449518 0.449518 0.347561 O\n0.857660 0.857660 0.697064 O\n0.859128 0.859128 0.979710 O\n0.224606 0.224606 0.642131 O\n0.140872 0.140872 0.020290 O\n0.775394 0.775394 0.357869 O\n",
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"volume": 169.76343134195247,
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"formula_full": "Zn2 Fe4 O8",
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"formula_anonymous": "AB2C4",
"energy": -98.54770651,
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"spacegroup": 12
},
{
"id": "mp-1177488",
"created_at": "2022-09-04T14:48:12.965334Z",
"structure_string": "Li6 V6 Sb2 O16\n1.0\n5.270533 -1.628017 2.615075\n5.272852 1.586870 -2.644211\n-3.427050 8.533872 5.211515\nLi V Sb O\n6 6 2 16\ndirect\n0.750278 0.749736 0.750012 Li\n0.250261 0.249717 0.249990 Li\n0.500249 0.999662 0.999929 Li\n0.000208 0.499618 0.499958 Li\n0.000335 0.499743 0.000066 Li\n0.500363 0.999790 0.500039 Li\n0.501031 0.498976 0.000017 V\n0.748579 0.250579 0.750384 V\n0.749484 0.251388 0.249609 V\n0.001304 0.998703 0.500016 V\n0.248524 0.750544 0.250415 V\n0.249481 0.751464 0.749571 V\n0.500710 0.499274 0.499973 Sb\n0.000375 0.999559 0.999948 Sb\n0.889035 0.890970 0.639443 O\n0.389081 0.390905 0.139441 O\n0.109460 0.110615 0.360622 O\n0.609470 0.610629 0.860618 O\n0.385475 0.385725 0.619397 O\n0.885165 0.885953 0.119397 O\n0.614505 0.614356 0.380571 O\n0.114269 0.114725 0.880619 O\n0.124034 0.657171 0.879943 O\n0.624156 0.156936 0.379955 O\n0.656143 0.122908 0.880412 O\n0.156312 0.622889 0.380471 O\n0.877576 0.343158 0.119581 O\n0.377692 0.843071 0.619627 O\n0.343081 0.875631 0.120002 O\n0.843358 0.375599 0.619972 O\n",
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"formula_full": "Li6 V6 Sb2 O16",
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"updated_at": "2021-11-28T01:38:34.614000Z",
"spacegroup": 12
},
{
"id": "mp-1045634",
"created_at": "2022-09-04T14:48:12.965773Z",
"structure_string": "Zn1 Fe4 O8\n1.0\n1.495267 7.196107 0.000000\n-1.495267 7.196107 0.000000\n0.000000 6.151882 7.307679\nZn Fe O\n1 4 8\ndirect\n0.670257 0.670257 0.797441 Zn\n0.372301 0.372301 0.433177 Fe\n0.864793 0.864793 0.788850 Fe\n0.161827 0.161827 0.158985 Fe\n0.648622 0.648622 0.507085 Fe\n0.147925 0.147925 0.380773 O\n0.549144 0.549144 0.238498 O\n0.469527 0.469527 0.715735 O\n0.867960 0.867960 0.576410 O\n0.833496 0.833496 0.348812 O\n0.213962 0.213962 0.896605 O\n0.165603 0.165603 0.652772 O\n0.779345 0.779345 0.050401 O\n",
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"elements": [
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],
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"density": 4.400829321006321,
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"volume": 157.26273298946546,
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},
{
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],
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"formula_full": "Li2 Fe1 Co3 O8",
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{
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"structure_string": "Li4 Mn3 Fe2 O10\n1.0\n5.148286 0.000000 0.000000\n0.753635 5.166078 0.000000\n2.501068 2.173130 7.124302\nLi Mn Fe O\n4 3 2 10\ndirect\n0.508478 0.774390 0.433715 Li\n0.972375 0.497281 0.512459 Li\n0.499264 0.397818 0.220854 Li\n0.489757 0.205001 0.593778 Li\n0.504133 0.002702 0.995256 Mn\n0.996372 0.309672 0.896149 Mn\n0.010212 0.696885 0.101476 Mn\n0.008388 0.887867 0.683962 Fe\n0.997587 0.112423 0.310063 Fe\n0.228630 0.975001 0.863303 O\n0.790256 0.645017 0.951479 O\n0.772917 0.877208 0.533544 O\n0.253332 0.776540 0.221106 O\n0.205027 0.537286 0.667322 O\n0.779427 0.460662 0.332640 O\n0.768384 0.205996 0.771552 O\n0.242668 0.130351 0.454412 O\n0.218327 0.329311 0.051135 O\n0.751191 0.073985 0.127752 O\n",
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],
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"formula_full": "Li4 Mn3 Fe2 O10",
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{
"id": "mp-1189674",
"created_at": "2022-09-04T14:48:12.919109Z",
"structure_string": "K4 Pt2 Br8 O4\n1.0\n0.000000 0.000000 4.524762\n9.034257 0.000000 0.000000\n0.000000 12.343972 0.000000\nK Pt Br O\n4 2 8 4\ndirect\n0.500000 0.825524 0.320266 K\n0.500000 0.174476 0.679734 K\n0.500000 0.325524 0.179734 K\n0.500000 0.674476 0.820266 K\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.000000 0.767311 0.530310 Br\n0.000000 0.232689 0.469690 Br\n0.000000 0.267311 0.969690 Br\n0.000000 0.732689 0.030310 Br\n0.000000 0.542959 0.304527 Br\n0.000000 0.457041 0.695473 Br\n0.000000 0.042959 0.195473 Br\n0.000000 0.957041 0.804527 Br\n0.500000 0.636737 0.143587 O\n0.500000 0.363263 0.856413 O\n0.500000 0.136737 0.356413 O\n0.500000 0.863263 0.643587 O\n",
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"formula_full": "K4 Pt2 Br8 O4",
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]
}