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{
"id": "mp-756967",
"created_at": "2022-09-04T14:44:50.651689Z",
"structure_string": "Li4 Cr2 O8\n1.0\n5.068250 0.000000 0.000000\n0.000000 5.361528 0.000000\n0.000000 0.000000 6.659233\nLi Cr O\n4 2 8\ndirect\n0.992526 0.322041 0.246404 Li\n0.492526 0.677959 0.253596 Li\n0.492526 0.677959 0.746404 Li\n0.992526 0.322041 0.753596 Li\n0.001706 0.821880 0.000000 Cr\n0.501706 0.178120 0.500000 Cr\n0.915890 0.121106 0.000000 O\n0.328594 0.796101 0.000000 O\n0.884330 0.678331 0.203248 O\n0.384330 0.321669 0.296752 O\n0.828594 0.203899 0.500000 O\n0.415890 0.878894 0.500000 O\n0.384330 0.321669 0.703248 O\n0.884330 0.678331 0.796752 O\n",
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"spacegroup": 31
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{
"id": "mp-1210126",
"created_at": "2022-09-04T14:44:59.434898Z",
"structure_string": "Na2 Sm2 C4 O12\n1.0\n5.144677 0.000000 0.000000\n0.000000 6.368945 0.000000\n0.000000 0.000000 7.081609\nNa Sm C O\n2 2 4 12\ndirect\n0.000000 0.482341 0.027841 Na\n0.000000 0.517659 0.527841 Na\n0.500000 0.130630 0.328383 Sm\n0.500000 0.869370 0.828383 Sm\n0.500000 0.580202 0.242950 C\n0.500000 0.419798 0.742950 C\n0.000000 0.035768 0.998857 C\n0.000000 0.964232 0.498857 C\n0.000000 0.142741 0.413081 O\n0.000000 0.857259 0.913081 O\n0.287097 0.482468 0.280292 O\n0.712903 0.517532 0.780292 O\n0.287097 0.517532 0.780292 O\n0.712903 0.482468 0.280292 O\n0.222375 0.124571 0.035099 O\n0.777625 0.875429 0.535099 O\n0.222375 0.875429 0.535099 O\n0.777625 0.124571 0.035099 O\n0.500000 0.233226 0.664105 O\n0.500000 0.766774 0.164105 O\n",
"nsites": 20,
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"formula_full": "Na2 Sm2 C4 O12",
"formula_reduced": "NaSm(CO3)2",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:44.334000Z",
"spacegroup": 26
},
{
"id": "mp-30023",
"created_at": "2022-09-04T14:44:23.696746Z",
"structure_string": "Ba2 Al4 Cl16\n1.0\n7.236809 0.000000 0.000000\n0.000000 8.153187 0.000000\n0.000000 2.421146 12.571335\nBa Al Cl\n2 4 16\ndirect\n0.852315 0.500000 0.750000 Ba\n0.147685 0.500000 0.250000 Ba\n0.274045 0.700287 0.558938 Al\n0.725955 0.700287 0.058938 Al\n0.725955 0.299713 0.441062 Al\n0.274045 0.299713 0.941062 Al\n0.797120 0.438017 0.103448 Cl\n0.797120 0.561983 0.396552 Cl\n0.277612 0.773058 0.387698 Cl\n0.277612 0.226942 0.112302 Cl\n0.722388 0.226942 0.612302 Cl\n0.722388 0.773058 0.887698 Cl\n0.063514 0.832687 0.629059 Cl\n0.063514 0.167313 0.870941 Cl\n0.936486 0.167313 0.370941 Cl\n0.936486 0.832687 0.129059 Cl\n0.544016 0.747183 0.618859 Cl\n0.544016 0.252817 0.881141 Cl\n0.455984 0.252817 0.381141 Cl\n0.455984 0.747183 0.118859 Cl\n0.202880 0.438017 0.603448 Cl\n0.202880 0.561983 0.896552 Cl\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Al-Ba-Cl",
"density": 2.1263669950406454,
"density_atomic": 0.029659700918160198,
"volume": 741.7471963289328,
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"formula_full": "Ba2 Al4 Cl16",
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"formula_anonymous": "AB2C8",
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"spacegroup": 13
},
{
"id": "mp-541619",
"created_at": "2022-09-04T14:43:05.657681Z",
"structure_string": "Na8 Te4 O12\n1.0\n10.392702 0.000000 0.000000\n0.000000 5.015586 0.000000\n0.000000 0.158126 6.966570\nNa Te O\n8 4 12\ndirect\n0.413385 0.755482 0.141229 Na\n0.913385 0.244518 0.358771 Na\n0.586615 0.244518 0.858771 Na\n0.086615 0.755482 0.641229 Na\n0.246793 0.256339 0.404689 Na\n0.746793 0.743661 0.095311 Na\n0.753207 0.743661 0.595311 Na\n0.253207 0.256339 0.904689 Na\n0.082678 0.735647 0.167123 Te\n0.582678 0.264353 0.332877 Te\n0.917322 0.264353 0.832877 Te\n0.417322 0.735647 0.667123 Te\n0.216147 0.773291 0.353986 O\n0.716147 0.226709 0.146014 O\n0.783853 0.226709 0.646014 O\n0.283853 0.773291 0.853986 O\n0.437352 0.247793 0.166912 O\n0.937352 0.752207 0.333088 O\n0.562648 0.752207 0.833088 O\n0.062648 0.247793 0.666912 O\n0.095372 0.357514 0.149396 O\n0.595372 0.642486 0.350604 O\n0.904628 0.642486 0.850604 O\n0.404628 0.357514 0.649396 O\n",
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"density": 4.052901539273465,
"density_atomic": 0.06609096308043862,
"volume": 363.13587942106176,
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"formula_full": "Na8 Te4 O12",
"formula_reduced": "Na2TeO3",
"formula_anonymous": "AB2C3",
"energy": -127.04781484999998,
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"updated_at": "2021-11-28T01:35:58.240000Z",
"spacegroup": 14
},
{
"id": "mp-3822",
"created_at": "2022-09-04T14:43:44.906263Z",
"structure_string": "Sr4 C4 O12\n1.0\n5.163186 0.000000 0.000000\n0.000000 6.136911 0.000000\n0.000000 0.000000 8.511269\nSr C O\n4 4 12\ndirect\n0.250000 0.256126 0.416134 Sr\n0.750000 0.743874 0.583866 Sr\n0.250000 0.756126 0.083866 Sr\n0.750000 0.243874 0.916134 Sr\n0.250000 0.417183 0.758219 C\n0.750000 0.582817 0.241781 C\n0.250000 0.917183 0.741781 C\n0.750000 0.082817 0.258219 C\n0.031955 0.915984 0.818566 O\n0.531955 0.084016 0.181434 O\n0.468045 0.415984 0.681434 O\n0.968045 0.584016 0.318566 O\n0.750000 0.091444 0.410627 O\n0.250000 0.908556 0.589373 O\n0.750000 0.591444 0.089373 O\n0.250000 0.408556 0.910627 O\n0.968045 0.084016 0.181434 O\n0.468045 0.915984 0.818566 O\n0.531955 0.584016 0.318566 O\n0.031955 0.415984 0.681434 O\n",
"nsites": 20,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-O-Sr",
"density": 3.6359555093086193,
"density_atomic": 0.07415972035868611,
"volume": 269.6881798268197,
"volume_molar": 8.120500901126503,
"formula_full": "Sr4 C4 O12",
"formula_reduced": "SrCO3",
"formula_anonymous": "ABC3",
"energy": -157.04842055,
"energy_per_atom": -7.8524210275,
"energy_above_hull": null,
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"spacegroup": 62
},
{
"id": "mp-1100392",
"created_at": "2022-09-04T14:44:25.619441Z",
"structure_string": "Li1 Si1 B1\n1.0\n0.000000 2.504738 2.504738\n2.504738 0.000000 2.504738\n2.504738 2.504738 0.000000\nLi Si B\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Si\n0.250000 0.250000 0.250000 B\n",
"nsites": 3,
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"elements": [
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"Si",
"B"
],
"chemical_system": "B-Li-Si",
"density": 2.4218827333023243,
"density_atomic": 0.09545624475069783,
"volume": 31.428011942383357,
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"formula_full": "Li1 Si1 B1",
"formula_reduced": "LiSiB",
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"energy": -14.42988646,
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"spacegroup": 216
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{
"id": "mp-1182701",
"created_at": "2022-09-04T14:43:42.874423Z",
"structure_string": "Hg32 Br12 O16\n1.0\n6.469651 0.000000 0.000000\n0.000000 7.326475 0.000000\n0.000000 4.124411 43.410932\nHg Br O\n32 12 16\ndirect\n0.874820 0.362049 0.720891 Hg\n0.298409 0.802252 0.693793 Hg\n0.587893 0.259202 0.884046 Hg\n0.013868 0.113538 0.668492 Hg\n0.374820 0.637951 0.779109 Hg\n0.924791 0.993120 0.151262 Hg\n0.270460 0.300318 0.622855 Hg\n0.912107 0.259202 0.384046 Hg\n0.075209 0.006880 0.848738 Hg\n0.412107 0.740798 0.115954 Hg\n0.729540 0.699682 0.377145 Hg\n0.486132 0.113538 0.168492 Hg\n0.513868 0.886462 0.831508 Hg\n0.424791 0.006880 0.348738 Hg\n0.689891 0.042270 0.991225 Hg\n0.810109 0.042270 0.491225 Hg\n0.230876 0.109331 0.265884 Hg\n0.769124 0.890669 0.734116 Hg\n0.310109 0.957730 0.008775 Hg\n0.798409 0.197748 0.806207 Hg\n0.575209 0.993120 0.651262 Hg\n0.087893 0.740798 0.615954 Hg\n0.625180 0.362049 0.220891 Hg\n0.701591 0.197748 0.306207 Hg\n0.269124 0.109331 0.765884 Hg\n0.730876 0.890669 0.234116 Hg\n0.986132 0.886462 0.331508 Hg\n0.189891 0.957730 0.508775 Hg\n0.770460 0.699682 0.877145 Hg\n0.201591 0.802252 0.193793 Hg\n0.229540 0.300318 0.122855 Hg\n0.125180 0.637951 0.279109 Hg\n0.268359 0.801931 0.409825 Br\n0.493781 0.179641 0.463040 Br\n0.626977 0.589598 0.280314 Br\n0.006219 0.179641 0.963040 Br\n0.231641 0.801931 0.909825 Br\n0.506219 0.820359 0.536960 Br\n0.731641 0.198069 0.590175 Br\n0.126977 0.410402 0.219686 Br\n0.373023 0.410402 0.719686 Br\n0.993781 0.820359 0.036960 Br\n0.768359 0.198069 0.090175 Br\n0.873023 0.589598 0.780314 Br\n0.083474 0.863490 0.245720 O\n0.010750 0.654708 0.915617 O\n0.830847 0.581727 0.686468 O\n0.169153 0.418273 0.313532 O\n0.078414 0.256141 0.305213 O\n0.916526 0.136510 0.754280 O\n0.510750 0.345292 0.584383 O\n0.669153 0.581727 0.186468 O\n0.330847 0.418273 0.813532 O\n0.921586 0.743859 0.694787 O\n0.989250 0.345292 0.084383 O\n0.578414 0.743859 0.194787 O\n0.583474 0.136510 0.254280 O\n0.416526 0.863490 0.745720 O\n0.421586 0.256141 0.805213 O\n0.489250 0.654708 0.415617 O\n",
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"elements": [
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"Br",
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],
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"density": 6.160418226702682,
"density_atomic": 0.02915924096531546,
"volume": 2057.6667297811086,
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"formula_full": "Hg32 Br12 O16",
"formula_reduced": "Hg8Br3O4",
"formula_anonymous": "A3B4C8",
"energy": -121.89003225,
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"spacegroup": 14
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{
"id": "mp-1191513",
"created_at": "2022-09-04T14:44:11.313282Z",
"structure_string": "Na6 Sc2 B4 O12\n1.0\n9.083945 0.000000 0.000000\n0.000000 5.123867 0.000000\n0.000000 3.919184 5.900061\nNa Sc B O\n6 2 4 12\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.832309 0.262561 0.735985 Na\n0.332309 0.737439 0.764015 Na\n0.167691 0.737439 0.264015 Na\n0.667691 0.262561 0.235985 Na\n0.500000 0.500000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.668484 0.773299 0.738625 B\n0.168484 0.226701 0.761375 B\n0.331516 0.226701 0.261375 B\n0.831516 0.773299 0.238625 B\n0.583959 0.524031 0.774240 O\n0.083959 0.475969 0.725760 O\n0.416041 0.475969 0.225760 O\n0.916041 0.524031 0.274240 O\n0.606479 0.064434 0.655171 O\n0.106479 0.935566 0.844829 O\n0.393521 0.935566 0.344829 O\n0.893521 0.064434 0.155171 O\n0.817558 0.733170 0.790520 O\n0.317558 0.266830 0.709480 O\n0.182442 0.266830 0.209480 O\n0.682442 0.733170 0.290520 O\n",
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"density": 2.8001614063969953,
"density_atomic": 0.08739415661302509,
"volume": 274.61790273084546,
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"formula_full": "Na6 Sc2 B4 O12",
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{
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"created_at": "2022-09-04T14:44:21.357299Z",
"structure_string": "Sn1 H8 N2 F6\n1.0\n3.143218 -5.444214 0.000000\n3.143218 5.444214 0.000000\n0.000000 0.000000 4.840694\nSn H N F\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.333333 0.666667 0.846770 H\n0.666667 0.333333 0.153230 H\n0.510666 0.755333 0.557473 H\n0.244667 0.755333 0.557473 H\n0.244667 0.489334 0.557473 H\n0.755333 0.244667 0.442527 H\n0.489334 0.244667 0.442527 H\n0.755333 0.510666 0.442527 H\n0.333333 0.666667 0.634875 N\n0.666667 0.333333 0.365125 N\n0.304971 0.152485 0.767268 F\n0.847515 0.152485 0.767268 F\n0.847515 0.695029 0.767268 F\n0.152485 0.847515 0.232732 F\n0.695029 0.847515 0.232732 F\n0.152485 0.304971 0.232732 F\n",
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{
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"formula_full": "Li8 Si4 Ni4 O16",
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},
{
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"created_at": "2022-09-04T14:43:18.684150Z",
"structure_string": "H18 C6 N12 Cl2 O10\n1.0\n5.751842 0.000000 0.000000\n-2.658132 7.194019 0.000000\n-1.074792 -3.237960 11.652572\nH C N Cl O\n18 6 12 2 10\ndirect\n0.147049 0.083231 0.355706 H\n0.852951 0.916769 0.644294 H\n0.611913 0.751407 0.122004 H\n0.388087 0.248593 0.877996 H\n0.991388 0.288960 0.282872 H\n0.008612 0.711040 0.717128 H\n0.089298 0.458876 0.916922 H\n0.910702 0.541124 0.083078 H\n0.749909 0.288054 0.428882 H\n0.250091 0.711946 0.571118 H\n0.149641 0.513488 0.786321 H\n0.850359 0.486512 0.213679 H\n0.488716 0.082254 0.926843 H\n0.511284 0.917746 0.073157 H\n0.152294 0.498520 0.579461 H\n0.847706 0.501480 0.420539 H\n0.662538 0.018526 0.716296 H\n0.337462 0.981474 0.283704 H\n0.208101 0.142293 0.201361 C\n0.791899 0.857707 0.798639 C\n0.061819 0.355325 0.129280 C\n0.938181 0.644675 0.870720 C\n0.292367 0.207130 0.030981 C\n0.707633 0.792870 0.969019 C\n0.167336 0.329246 0.036675 N\n0.832664 0.670754 0.963325 N\n0.219203 0.054078 0.283253 N\n0.780797 0.945922 0.716747 N\n0.319870 0.113163 0.110931 N\n0.680130 0.886837 0.889069 N\n0.074890 0.260370 0.211481 N\n0.925110 0.739630 0.788519 N\n0.603567 0.824037 0.061847 N\n0.396433 0.175963 0.938153 N\n0.061447 0.526022 0.855058 N\n0.938553 0.473978 0.144942 N\n0.395815 0.235313 0.631236 Cl\n0.604185 0.764687 0.368764 Cl\n0.200113 0.233433 0.544668 O\n0.799887 0.766567 0.455332 O\n0.586345 0.626241 0.260190 O\n0.413655 0.373759 0.739810 O\n0.361044 0.709448 0.405832 O\n0.638956 0.290552 0.594168 O\n0.175812 0.630367 0.620330 O\n0.824188 0.369633 0.379670 O\n0.327940 0.043020 0.650603 O\n0.672060 0.956980 0.349397 O\n",
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"formula_full": "H18 C6 N12 Cl2 O10",
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},
{
"id": "mp-1520339",
"created_at": "2022-09-04T14:46:20.639360Z",
"structure_string": "Sr2 Ca1 Cr1 O6\n1.0\n0.000000 -4.077595 -4.077595\n4.077595 0.000000 -4.077595\n4.077595 -4.077595 0.000000\nSr Ca Cr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Cr\n0.726229 0.273771 0.273771 O\n0.273771 0.726229 0.726229 O\n0.726229 0.273771 0.726229 O\n0.273771 0.726229 0.273771 O\n0.726229 0.726229 0.273771 O\n0.273771 0.273771 0.726229 O\n",
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],
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"density": 4.449229286160926,
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"volume": 135.5945580131108,
"volume_molar": 8.16569514644939,
"formula_full": "Sr2 Ca1 Cr1 O6",
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"updated_at": "2021-11-28T01:37:24.341000Z",
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}
]
}