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{
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{
"id": "mp-1094233",
"created_at": "2022-09-04T14:46:52.214947Z",
"structure_string": "Mg2 Sn4\n1.0\n2.922457 4.845051 0.000000\n-2.922457 4.845051 0.000000\n0.000000 3.942601 5.461687\nMg Sn\n2 4\ndirect\n0.086243 0.913757 0.250000 Mg\n0.913757 0.086243 0.750000 Mg\n0.241679 0.428410 0.742320 Sn\n0.571590 0.758321 0.757680 Sn\n0.428410 0.241679 0.242320 Sn\n0.758321 0.571590 0.257680 Sn\n",
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"formula_full": "Mg2 Sn4",
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{
"id": "mp-571314",
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"structure_string": "K8 Co4 Cl16\n1.0\n9.707524 0.000000 0.000000\n0.000000 6.882701 0.000000\n0.000000 3.762406 12.300274\nK Co Cl\n8 4 16\ndirect\n0.354766 0.776365 0.992989 K\n0.645234 0.223635 0.007011 K\n0.404420 0.403955 0.334876 K\n0.904420 0.596045 0.165124 K\n0.854766 0.223635 0.507011 K\n0.095580 0.403955 0.834876 K\n0.595580 0.596045 0.665124 K\n0.145234 0.776365 0.492989 K\n0.146612 0.117920 0.180109 Co\n0.853388 0.882080 0.819891 Co\n0.353388 0.117920 0.680109 Co\n0.646612 0.882080 0.319891 Co\n0.036719 0.793812 0.931085 Cl\n0.963281 0.206188 0.068915 Cl\n0.101241 0.212169 0.332236 Cl\n0.312485 0.780739 0.720179 Cl\n0.187515 0.780739 0.220179 Cl\n0.834886 0.700798 0.398602 Cl\n0.334886 0.299202 0.101398 Cl\n0.812485 0.219261 0.779821 Cl\n0.898759 0.787831 0.667764 Cl\n0.165114 0.299202 0.601398 Cl\n0.665114 0.700798 0.898602 Cl\n0.687515 0.219261 0.279821 Cl\n0.398759 0.212169 0.832236 Cl\n0.536719 0.206188 0.568915 Cl\n0.601241 0.787831 0.167764 Cl\n0.463281 0.793812 0.431085 Cl\n",
"nsites": 28,
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"elements": [
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"Cl"
],
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"density": 2.254449534017438,
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"volume": 821.8303242825142,
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"formula_full": "K8 Co4 Cl16",
"formula_reduced": "K2CoCl4",
"formula_anonymous": "AB2C4",
"energy": -116.02832381,
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"updated_at": "2021-11-28T01:37:38.221000Z",
"spacegroup": 14
},
{
"id": "mp-1193720",
"created_at": "2022-09-04T14:46:52.217375Z",
"structure_string": "Pb8 S2 O16\n1.0\n6.137210 0.000000 0.000000\n0.385070 7.947723 0.000000\n1.899983 2.821943 9.892701\nPb S O\n8 2 16\ndirect\n0.771665 0.390176 0.961433 Pb\n0.228335 0.609824 0.038567 Pb\n0.754677 0.873370 0.028183 Pb\n0.245323 0.126630 0.971817 Pb\n0.221665 0.484083 0.670415 Pb\n0.778335 0.515917 0.329585 Pb\n0.168743 0.019696 0.671996 Pb\n0.831257 0.980304 0.328004 Pb\n0.697790 0.757789 0.672716 S\n0.302210 0.242211 0.327284 S\n0.635031 0.794693 0.248071 O\n0.364969 0.205307 0.751929 O\n0.846068 0.581670 0.084112 O\n0.153932 0.418330 0.915888 O\n0.982950 0.245455 0.752604 O\n0.017050 0.754545 0.247396 O\n0.104976 0.891660 0.921183 O\n0.895024 0.108340 0.078817 O\n0.872651 0.683497 0.758873 O\n0.127349 0.316503 0.241127 O\n0.475248 0.704157 0.758236 O\n0.524752 0.295843 0.241764 O\n0.730349 0.686012 0.553382 O\n0.269651 0.313988 0.446618 O\n0.719440 0.951930 0.628727 O\n0.280560 0.048070 0.371273 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Pb",
"S",
"O"
],
"chemical_system": "O-Pb-S",
"density": 6.805897456402769,
"density_atomic": 0.053882130399394726,
"volume": 482.53474402883046,
"volume_molar": 11.176508269739179,
"formula_full": "Pb8 S2 O16",
"formula_reduced": "Pb4SO8",
"formula_anonymous": "AB4C8",
"energy": -156.04754946,
"energy_per_atom": -6.0018288253846155,
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"updated_at": "2021-11-28T01:37:40.280000Z",
"spacegroup": 2
},
{
"id": "mp-1045861",
"created_at": "2022-09-04T14:46:52.236730Z",
"structure_string": "Ca2 Mn9 O13\n1.0\n1.581517 5.203060 0.000000\n-1.581517 5.203060 0.000000\n0.000000 2.700422 16.966217\nCa Mn O\n2 9 13\ndirect\n0.770936 0.770936 0.230477 Ca\n0.229064 0.229064 0.769523 Ca\n0.500000 0.500000 0.500000 Mn\n0.347091 0.347091 0.040059 Mn\n0.652909 0.652909 0.959941 Mn\n0.241605 0.241605 0.419673 Mn\n0.758395 0.758395 0.580327 Mn\n0.053224 0.053224 0.123037 Mn\n0.946776 0.946776 0.876963 Mn\n0.000303 0.000303 0.332559 Mn\n0.999697 0.999697 0.667441 Mn\n0.000000 0.000000 0.000000 O\n0.115560 0.115560 0.226503 O\n0.884440 0.884440 0.773497 O\n0.699157 0.699157 0.067294 O\n0.300843 0.300843 0.932706 O\n0.407412 0.407412 0.141007 O\n0.592588 0.592588 0.858993 O\n0.361288 0.361288 0.320937 O\n0.638712 0.638712 0.679063 O\n0.616345 0.616345 0.386393 O\n0.383655 0.383655 0.613607 O\n0.858306 0.858306 0.469332 O\n0.141694 0.141694 0.530668 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.6541032703413165,
"density_atomic": 0.08595349293340675,
"volume": 279.2207644033061,
"volume_molar": 7.006278109797944,
"formula_full": "Ca2 Mn9 O13",
"formula_reduced": "Ca2Mn9O13",
"formula_anonymous": "A2B9C13",
"energy": -203.70032377,
"energy_per_atom": -8.487513490416667,
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"energy_uncorrected": -179.75732377,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:44.665000Z",
"spacegroup": 12
},
{
"id": "mp-560410",
"created_at": "2022-09-04T14:46:52.239652Z",
"structure_string": "Sr4 U2 Ni2 O12\n1.0\n5.835605 0.000000 0.000000\n0.000000 5.838335 0.000000\n0.000000 5.780899 8.216725\nSr U Ni O\n4 2 2 12\ndirect\n0.473189 0.738589 0.752490 Sr\n0.026811 0.738589 0.252490 Sr\n0.526811 0.261411 0.247510 Sr\n0.973189 0.261411 0.747510 Sr\n0.500000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.485478 0.827872 0.248061 O\n0.778476 0.314973 0.461034 O\n0.724612 0.736950 0.541456 O\n0.775388 0.736950 0.041456 O\n0.278476 0.685027 0.038966 O\n0.721524 0.314973 0.961034 O\n0.514522 0.172128 0.751939 O\n0.014522 0.827872 0.748061 O\n0.275388 0.263050 0.458544 O\n0.221524 0.685027 0.538966 O\n0.224612 0.263050 0.958544 O\n0.985478 0.172128 0.251939 O\n",
"nsites": 20,
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"elements": [
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"U",
"Ni",
"O"
],
"chemical_system": "Ni-O-Sr-U",
"density": 6.737863468597745,
"density_atomic": 0.07144245088446621,
"volume": 279.9456031028831,
"volume_molar": 8.429359135143276,
"formula_full": "Sr4 U2 Ni2 O12",
"formula_reduced": "Sr2UNiO6",
"formula_anonymous": "ABC2D6",
"energy": -161.02332232999998,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:43.607000Z",
"spacegroup": 14
},
{
"id": "mp-1183406",
"created_at": "2022-09-04T14:46:52.242597Z",
"structure_string": "Ba1 Yb1 O3\n1.0\n4.397815 0.000000 0.000000\n0.000000 4.397815 0.000000\n0.000000 0.000000 4.397815\nBa Yb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Yb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Ba-O-Yb",
"density": 6.996229679403861,
"density_atomic": 0.058784000138991925,
"volume": 85.05715820933828,
"volume_molar": 10.244523587644494,
"formula_full": "Ba1 Yb1 O3",
"formula_reduced": "BaYbO3",
"formula_anonymous": "ABC3",
"energy": -30.67585263,
"energy_per_atom": -6.1351705260000005,
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"spacegroup": 221
},
{
"id": "mp-759832",
"created_at": "2022-09-04T14:46:52.245990Z",
"structure_string": "Na9 Mn15 O32\n1.0\n-5.960751 0.000000 0.000000\n2.967236 5.348137 0.000000\n2.792823 -1.032291 -19.855366\nNa Mn O\n9 15 32\ndirect\n0.565703 0.038213 0.091871 Na\n0.000000 0.000000 0.000000 Na\n0.434297 0.961787 0.908129 Na\n0.055685 0.265126 0.846665 Na\n0.555697 0.526611 0.592635 Na\n0.444303 0.473389 0.407365 Na\n0.950015 0.238546 0.658038 Na\n0.049985 0.761454 0.341962 Na\n0.944315 0.734874 0.153335 Na\n0.000000 0.500000 0.000000 Mn\n0.741403 0.605971 0.875603 Mn\n0.502504 0.250141 0.751201 Mn\n0.258597 0.394029 0.124397 Mn\n0.502395 0.751178 0.751522 Mn\n0.000979 0.750754 0.750964 Mn\n0.500000 0.500000 0.000000 Mn\n0.251364 0.878432 0.625382 Mn\n0.999021 0.249246 0.249036 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.497496 0.749859 0.248799 Mn\n0.748636 0.121568 0.374618 Mn\n0.000000 0.500000 0.500000 Mn\n0.497605 0.248822 0.248478 Mn\n0.947133 0.262870 0.068192 O\n0.351880 0.650345 0.054549 O\n0.648120 0.349655 0.945451 O\n0.842701 0.640932 0.045650 O\n0.052867 0.737130 0.931808 O\n0.616392 0.739082 0.931262 O\n0.841379 0.452301 0.804431 O\n0.383608 0.260918 0.068738 O\n0.640941 0.575248 0.702925 O\n0.838584 0.867310 0.808663 O\n0.337950 0.128977 0.558201 O\n0.157299 0.359068 0.954350 O\n0.360701 0.929299 0.798449 O\n0.087278 0.297433 0.448938 O\n0.160287 0.044823 0.696011 O\n0.596080 0.047891 0.700025 O\n0.416386 0.452257 0.804721 O\n0.912722 0.702567 0.551062 O\n0.339453 0.712704 0.553257 O\n0.164743 0.877275 0.447877 O\n0.359059 0.424752 0.297075 O\n0.662050 0.871023 0.441799 O\n0.835257 0.122725 0.552123 O\n0.165267 0.630912 0.693187 O\n0.158621 0.547699 0.195569 O\n0.660547 0.287296 0.446743 O\n0.403920 0.952109 0.299975 O\n0.839713 0.955177 0.303989 O\n0.834733 0.369088 0.306813 O\n0.639299 0.070701 0.201551 O\n0.161416 0.132690 0.191337 O\n0.583614 0.547743 0.195279 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 4.047829345542287,
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"volume": 632.9674847191088,
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"formula_full": "Na9 Mn15 O32",
"formula_reduced": "Na9Mn15O32",
"formula_anonymous": "A9B15C32",
"energy": -413.99279842,
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"spacegroup": 2
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{
"id": "mp-1373346",
"created_at": "2022-09-04T14:46:52.275281Z",
"structure_string": "La8 Ni4 O17\n1.0\n6.902717 0.000000 0.000000\n-2.222315 7.470222 0.000000\n-1.109066 -4.333954 7.447760\nLa Ni O\n8 4 17\ndirect\n0.717005 0.090499 0.172142 La\n0.707301 0.589712 0.175453 La\n0.279817 0.162259 0.326721 La\n0.274532 0.663559 0.318443 La\n0.723762 0.339312 0.686687 La\n0.713078 0.837290 0.678319 La\n0.285848 0.909275 0.823063 La\n0.288598 0.416671 0.813669 La\n0.995051 0.752024 0.494997 Ni\n0.992708 0.248855 0.499044 Ni\n0.000521 0.002986 0.998297 Ni\n0.005478 0.495477 0.006376 Ni\n0.341428 0.019411 0.082063 O\n0.342902 0.523836 0.154572 O\n0.969313 0.870303 0.239332 O\n0.971199 0.372052 0.246272 O\n0.657737 0.703974 0.425048 O\n0.653756 0.208350 0.413042 O\n0.010296 0.002010 0.500744 O\n0.343681 0.827748 0.518625 O\n0.341474 0.290119 0.587070 O\n0.011017 0.499543 0.508713 O\n0.009667 0.629785 0.752852 O\n0.663010 0.019849 0.912509 O\n0.491738 0.685564 0.873088 O\n0.664533 0.399139 0.912233 O\n0.983372 0.119581 0.744844 O\n0.054037 0.258412 0.009966 O\n0.974990 0.745887 0.992780 O\n",
"nsites": 29,
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"elements": [
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"Ni",
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],
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"density": 6.996007824366354,
"density_atomic": 0.07551248245636304,
"volume": 384.04246631354556,
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"formula_full": "La8 Ni4 O17",
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"energy": -181.18479079,
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{
"id": "mp-1212043",
"created_at": "2022-09-04T14:46:52.216710Z",
"structure_string": "K4 Ho2 Sb2 O14\n1.0\n-4.063729 4.156940 5.656466\n4.063729 -4.156940 5.656466\n4.063729 4.156940 -5.656466\nK Ho Sb O\n4 2 2 14\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 Ho\n0.500000 0.000000 0.000000 Ho\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.877922 0.583986 0.293936 O\n0.209950 0.916014 0.293936 O\n0.180237 0.788089 0.746026 O\n0.457937 0.711911 0.392148 O\n0.457937 0.065788 0.746026 O\n0.180237 0.434212 0.392148 O\n0.819763 0.565788 0.607852 O\n0.542063 0.934212 0.253974 O\n0.542063 0.288089 0.607852 O\n0.819763 0.211911 0.253974 O\n0.388686 0.250000 0.138686 O\n0.122078 0.416014 0.706064 O\n0.790050 0.083986 0.706064 O\n0.611314 0.750000 0.861314 O\n",
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"volume": 382.21142663547914,
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"formula_full": "K4 Ho2 Sb2 O14",
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"formula_anonymous": "ABC2D7",
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{
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"structure_string": "Pr2 Tl1 Ag1\n1.0\n0.000000 3.873857 3.873857\n3.873857 0.000000 3.873857\n3.873857 3.873857 0.000000\nPr Tl Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n",
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