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{
"id": "mp-570763",
"created_at": "2022-09-04T14:48:11.996325Z",
"structure_string": "V4 Cl16\n1.0\n6.598608 0.000000 0.000000\n0.000000 12.864453 0.000000\n0.000000 6.417979 11.840955\nV Cl\n4 16\ndirect\n0.926838 0.138546 0.257331 V\n0.073162 0.861454 0.742669 V\n0.073162 0.638546 0.257331 V\n0.926838 0.361454 0.742669 V\n0.079990 0.337319 0.614591 Cl\n0.916935 0.510667 0.226236 Cl\n0.924928 0.303639 0.104040 Cl\n0.920010 0.662681 0.385409 Cl\n0.916935 0.989333 0.773764 Cl\n0.377017 0.579327 0.310688 Cl\n0.622983 0.420673 0.689312 Cl\n0.920010 0.837319 0.614591 Cl\n0.377017 0.920673 0.689312 Cl\n0.075072 0.696361 0.895960 Cl\n0.622983 0.079327 0.310688 Cl\n0.083065 0.010667 0.226236 Cl\n0.079990 0.162681 0.385409 Cl\n0.075072 0.803639 0.104040 Cl\n0.924928 0.196361 0.895960 Cl\n0.083065 0.489333 0.773764 Cl\n",
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"volume": 1005.1488601258297,
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"formula_full": "V4 Cl16",
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"spacegroup": 13
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{
"id": "mp-1186010",
"created_at": "2022-09-04T14:48:12.005401Z",
"structure_string": "Mn2 Au6\n1.0\n2.916486 -5.051502 0.000000\n2.916486 5.051502 0.000000\n0.000000 0.000000 4.753844\nMn Au\n2 6\ndirect\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.169360 0.338720 0.250000 Au\n0.661280 0.830640 0.250000 Au\n0.169360 0.830640 0.250000 Au\n0.830640 0.661280 0.750000 Au\n0.338720 0.169360 0.750000 Au\n0.830640 0.169360 0.750000 Au\n",
"nsites": 8,
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"elements": [
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"density": 15.3125378057587,
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"volume": 140.07329568555284,
"volume_molar": 10.544263791693748,
"formula_full": "Mn2 Au6",
"formula_reduced": "MnAu3",
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"energy": -38.40922488,
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"updated_at": "2021-11-28T01:38:26.318000Z",
"spacegroup": 194
},
{
"id": "mp-1228645",
"created_at": "2022-09-04T14:48:12.015759Z",
"structure_string": "Ba4 Si4 H8 O16\n1.0\n-7.191431 0.649984 0.102297\n-0.938655 7.553608 -0.110803\n0.278444 0.087129 -7.680453\nBa Si H O\n4 4 8 16\ndirect\n0.084989 0.789132 0.195650 Ba\n0.915011 0.210868 0.804350 Ba\n0.409779 0.700575 0.695818 Ba\n0.590221 0.299425 0.304182 Ba\n0.582992 0.761273 0.218049 Si\n0.417008 0.238727 0.781951 Si\n0.106696 0.254148 0.272653 Si\n0.893304 0.745852 0.727347 Si\n0.763981 0.591391 0.009638 H\n0.236019 0.408609 0.990362 H\n0.289391 0.089010 0.500704 H\n0.710609 0.910990 0.499296 H\n0.053279 0.391727 0.524143 H\n0.946721 0.608273 0.475857 H\n0.390569 0.950983 0.991358 H\n0.609431 0.049017 0.008642 H\n0.695855 0.915273 0.274715 O\n0.304145 0.084727 0.725285 O\n0.972403 0.163917 0.146502 O\n0.027597 0.836083 0.853498 O\n0.737134 0.587607 0.139322 O\n0.262866 0.412393 0.860678 O\n0.426729 0.828613 0.041748 O\n0.573271 0.171387 0.958252 O\n0.974688 0.333882 0.446449 O\n0.025312 0.666118 0.553551 O\n0.205318 0.408105 0.193071 O\n0.794682 0.591895 0.806929 O\n0.466115 0.674448 0.357461 O\n0.533885 0.325552 0.642539 O\n0.276039 0.089817 0.369482 O\n0.723961 0.910183 0.630518 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Si",
"H",
"O"
],
"chemical_system": "Ba-H-O-Si",
"density": 3.7290623090273707,
"density_atomic": 0.07762979121197744,
"volume": 412.2128824566869,
"volume_molar": 7.757512503873447,
"formula_full": "Ba4 Si4 H8 O16",
"formula_reduced": "BaSi(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -217.43257242,
"energy_per_atom": -6.794767888125,
"energy_above_hull": null,
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"band_gap": 4.3516,
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"updated_at": "2021-11-28T01:38:36.594000Z",
"spacegroup": 2
},
{
"id": "mp-1093583",
"created_at": "2022-09-04T14:48:12.060693Z",
"structure_string": "Na2 Hg1 Bi1\n1.0\n-6.194895 6.387509 9.005080\n6.194895 -6.387509 9.005080\n6.194895 6.387509 -9.005080\nNa Hg Bi\n2 1 1\ndirect\n0.000000 0.259856 0.259856 Na\n0.000000 0.740144 0.740144 Na\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
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"elements": [
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"Hg",
"Bi"
],
"chemical_system": "Bi-Hg-Na",
"density": 0.5307280583351984,
"density_atomic": 0.0028063830576147554,
"volume": 1425.322173730532,
"volume_molar": 214.587268963861,
"formula_full": "Na2 Hg1 Bi1",
"formula_reduced": "Na2HgBi",
"formula_anonymous": "ABC2",
"energy": -4.45521744,
"energy_per_atom": -1.11380436,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:41.495000Z",
"spacegroup": 71
},
{
"id": "mp-23350",
"created_at": "2022-09-04T14:48:12.068483Z",
"structure_string": "Rb2 Pt1 Cl6\n1.0\n0.000000 5.096575 5.096575\n5.096575 0.000000 5.096575\n5.096575 5.096575 0.000000\nRb Pt Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Pt\n0.769165 0.230835 0.769164 Cl\n0.230835 0.230835 0.769164 Cl\n0.769165 0.769165 0.230835 Cl\n0.230835 0.769165 0.230835 Cl\n0.230835 0.769164 0.769164 Cl\n0.769164 0.230835 0.230835 Cl\n",
"nsites": 9,
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"elements": [
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"Pt",
"Cl"
],
"chemical_system": "Cl-Pt-Rb",
"density": 3.6296566288309093,
"density_atomic": 0.03399204202933509,
"volume": 264.7678533767701,
"volume_molar": 17.71632535286612,
"formula_full": "Rb2 Pt1 Cl6",
"formula_reduced": "Rb2PtCl6",
"formula_anonymous": "AB2C6",
"energy": -33.84465583,
"energy_per_atom": -3.7605173144444444,
"energy_above_hull": null,
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"band_gap": 1.9459,
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"updated_at": "2021-11-28T01:38:34.997000Z",
"spacegroup": 225
},
{
"id": "mp-694970",
"created_at": "2022-09-04T14:48:12.136645Z",
"structure_string": "Sr1 La7 Cu4 Sn4 O24\n1.0\n7.896553 0.000000 0.000000\n0.000000 7.901997 0.000000\n0.000000 0.190134 8.515219\nSr La Cu Sn O\n1 7 4 4 24\ndirect\n0.500000 0.724208 0.766625 Sr\n0.500000 0.718076 0.206347 La\n0.500000 0.233838 0.197071 La\n0.500000 0.211752 0.756299 La\n0.000000 0.786637 0.244798 La\n0.000000 0.769061 0.801941 La\n0.000000 0.282101 0.787490 La\n0.000000 0.276310 0.233267 La\n0.250191 0.999873 0.998300 Cu\n0.250922 0.500436 0.998398 Cu\n0.749809 0.999873 0.998300 Cu\n0.749078 0.500436 0.998398 Cu\n0.250867 0.500788 0.500770 Sn\n0.250210 0.999832 0.500922 Sn\n0.749790 0.999832 0.500922 Sn\n0.749133 0.500788 0.500770 Sn\n0.279549 0.249597 0.962907 O\n0.295158 0.751484 0.426202 O\n0.294117 0.959609 0.737608 O\n0.299829 0.444685 0.268055 O\n0.500000 0.973595 0.034397 O\n0.500000 0.467379 0.581251 O\n0.500000 0.519036 0.990343 O\n0.500000 0.076540 0.461116 O\n0.700171 0.444685 0.268055 O\n0.705883 0.959609 0.737608 O\n0.704842 0.751484 0.426202 O\n0.720451 0.249597 0.962907 O\n0.782472 0.750401 0.038974 O\n0.798601 0.249577 0.568100 O\n0.800936 0.049349 0.265173 O\n0.807678 0.550707 0.732642 O\n0.000000 0.921337 0.536705 O\n0.000000 0.526194 0.415481 O\n0.000000 0.471692 0.018357 O\n0.000000 0.029571 0.972412 O\n0.192322 0.550707 0.732642 O\n0.199064 0.049349 0.265173 O\n0.201399 0.249577 0.568100 O\n0.217528 0.750401 0.038974 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"La",
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"Sn",
"O"
],
"chemical_system": "Cu-La-O-Sn-Sr",
"density": 6.790975587731331,
"density_atomic": 0.07528175835340974,
"volume": 531.3372173404911,
"volume_molar": 7.999468784627876,
"formula_full": "Sr1 La7 Cu4 Sn4 O24",
"formula_reduced": "SrLa7Cu4(SnO6)4",
"formula_anonymous": "AB4C4D7E24",
"energy": -295.79331349,
"energy_per_atom": -7.39483283725,
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"spacegroup": 6
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{
"id": "mp-541947",
"created_at": "2022-09-04T14:48:10.283229Z",
"structure_string": "Rb8 Th4 P12 Se36\n1.0\n10.431728 0.000000 0.000000\n-0.328798 -10.800803 0.000000\n-5.109357 0.130315 -16.268903\nRb Th P Se\n8 4 12 36\ndirect\n0.393847 0.901199 0.673857 Rb\n0.664886 0.477637 0.291016 Rb\n0.075044 0.819917 0.989138 Rb\n0.824575 0.390759 0.598167 Rb\n0.912398 0.909128 0.680769 Rb\n0.118193 0.334861 0.272207 Rb\n0.634703 0.971759 0.014014 Rb\n0.344364 0.395749 0.607094 Rb\n0.567122 0.423689 0.920734 Th\n0.172703 0.873617 0.359488 Th\n0.144889 0.366338 0.970683 Th\n0.595098 0.930879 0.309602 Th\n0.647750 0.222092 0.765496 P\n0.299999 0.073560 0.150075 P\n0.439983 0.224013 0.130255 P\n0.860218 0.577178 0.086518 P\n0.581803 0.736814 0.488034 P\n0.879276 0.719970 0.193846 P\n0.834430 0.148094 0.857374 P\n0.905645 0.148844 0.422906 P\n0.092278 0.074863 0.514681 P\n0.328260 0.684603 0.868876 P\n0.158312 0.561281 0.792533 P\n0.412293 0.612991 0.412071 P\n0.665976 0.765242 0.179433 Se\n0.073455 0.870238 0.508908 Se\n0.098843 0.134101 0.074609 Se\n0.364049 0.714447 0.289306 Se\n0.018270 0.202502 0.823969 Se\n0.001421 0.880952 0.173480 Se\n0.993955 0.641057 0.313508 Se\n0.262917 0.376618 0.816267 Se\n0.499404 0.171626 0.832390 Se\n0.385956 0.897294 0.129237 Se\n0.401502 0.216310 0.992537 Se\n0.354578 0.400683 0.150815 Se\n0.737981 0.416199 0.106626 Se\n0.476765 0.921074 0.463590 Se\n0.666451 0.426754 0.771096 Se\n0.338410 0.080958 0.287778 Se\n0.465595 0.421782 0.417351 Se\n0.843092 0.268307 0.968475 Se\n0.487488 0.644781 0.811134 Se\n0.616350 0.143259 0.644958 Se\n0.722263 0.093768 0.456616 Se\n0.123277 0.153609 0.635169 Se\n0.000996 0.563196 0.855448 Se\n0.791284 0.951027 0.861025 Se\n0.896783 0.028997 0.311715 Se\n0.073614 0.532354 0.100864 Se\n0.745103 0.656973 0.967291 Se\n0.375872 0.581994 0.991250 Se\n0.948139 0.346031 0.419490 Se\n0.739034 0.733942 0.425087 Se\n0.252455 0.652076 0.469323 Se\n0.639436 0.681121 0.614701 Se\n0.240796 0.125388 0.447948 Se\n0.276907 0.876070 0.864540 Se\n0.641164 0.163572 0.206007 Se\n0.099750 0.618105 0.666064 Se\n",
"nsites": 60,
"nelements": 4,
"elements": [
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],
"chemical_system": "P-Rb-Se-Th",
"density": 4.371982599914648,
"density_atomic": 0.03273261339840472,
"volume": 1833.0342056624238,
"volume_molar": 18.397983340656506,
"formula_full": "Rb8 Th4 P12 Se36",
"formula_reduced": "Rb2Th(PSe3)3",
"formula_anonymous": "AB2C3D9",
"energy": -290.66070929,
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"updated_at": "2021-11-28T01:38:31.815000Z",
"spacegroup": 1
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{
"id": "mp-761198",
"created_at": "2022-09-04T14:48:10.292384Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n-5.255550 0.000000 0.000000\n2.620954 4.558181 0.000000\n-0.011229 -0.344482 -20.201048\nLi Fe B O\n5 8 8 24\ndirect\n0.673209 0.652450 0.329619 Li\n0.645654 0.667661 0.080124 Li\n0.645375 0.666728 0.582847 Li\n0.332382 0.342088 0.451132 Li\n0.340561 0.340535 0.946464 Li\n0.013697 0.675526 0.190308 Fe\n0.015733 0.676859 0.691200 Fe\n0.316806 0.005396 0.064521 Fe\n0.316143 0.001250 0.564681 Fe\n0.676346 0.007008 0.439581 Fe\n0.678780 0.995034 0.939903 Fe\n0.009604 0.322373 0.312971 Fe\n0.993737 0.331525 0.817407 Fe\n0.992287 0.332230 0.063655 B\n0.993029 0.329512 0.564078 B\n0.674008 0.009021 0.186970 B\n0.673283 0.009776 0.689018 B\n0.339797 0.998717 0.314325 B\n0.335130 0.001841 0.815615 B\n0.003091 0.671047 0.438722 B\n0.005175 0.672336 0.939829 B\n0.902347 0.275878 0.209232 O\n0.896730 0.274794 0.714892 O\n0.737520 0.072491 0.047316 O\n0.973318 0.576912 0.086592 O\n0.739142 0.068240 0.547821 O\n0.972369 0.572518 0.587432 O\n0.404909 0.982638 0.170749 O\n0.734762 0.658683 0.432577 O\n0.407969 0.987382 0.670469 O\n0.737457 0.652513 0.943630 O\n0.711443 0.769760 0.179533 O\n0.718289 0.777352 0.678951 O\n0.349964 0.262642 0.320329 O\n0.291576 0.233961 0.823369 O\n0.262648 0.354061 0.055547 O\n0.581993 0.971747 0.331294 O\n0.265769 0.354634 0.556066 O\n0.597742 0.017934 0.833345 O\n0.022512 0.422408 0.422843 O\n0.026623 0.426365 0.917939 O\n0.252365 0.928540 0.459206 O\n0.261229 0.927614 0.958185 O\n0.076839 0.746422 0.292382 O\n0.108681 0.732436 0.790308 O\n",
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"elements": [
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],
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"formula_full": "Li5 Fe8 B8 O24",
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{
"id": "mp-1096960",
"created_at": "2022-09-04T14:48:10.325612Z",
"structure_string": "Cs2 Y2 Mo4 O16\n1.0\n5.120478 0.000000 0.000000\n0.000000 8.230168 0.000000\n0.000000 0.000000 9.649314\nCs Y Mo O\n2 2 4 16\ndirect\n0.000000 0.250000 0.500000 Cs\n0.000000 0.750000 0.500000 Cs\n0.000000 0.250000 0.000000 Y\n0.000000 0.750000 0.000000 Y\n0.523683 0.000000 0.192422 Mo\n0.476317 0.000000 0.807578 Mo\n0.476317 0.500000 0.192422 Mo\n0.523683 0.500000 0.807578 Mo\n0.260919 0.325300 0.184688 O\n0.739081 0.674700 0.815312 O\n0.739081 0.325300 0.815312 O\n0.739081 0.174700 0.184688 O\n0.260919 0.674700 0.184688 O\n0.260919 0.825300 0.815312 O\n0.260919 0.174700 0.815312 O\n0.739081 0.825300 0.184688 O\n0.248506 0.000000 0.064921 O\n0.751494 0.000000 0.935079 O\n0.751494 0.500000 0.064921 O\n0.248506 0.500000 0.935079 O\n0.388940 0.000000 0.358958 O\n0.611060 0.000000 0.641042 O\n0.611060 0.500000 0.358958 O\n0.388940 0.500000 0.641042 O\n",
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"elements": [
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