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{
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"results": [
{
"id": "mp-1204034",
"created_at": "2022-09-04T14:46:25.244292Z",
"structure_string": "Sb8 C16 S8 Cl24 O8\n1.0\n9.544082 0.000000 0.000000\n0.000000 7.645347 0.000000\n0.000000 0.172167 30.144797\nSb C S Cl O\n8 16 8 24 8\ndirect\n0.178287 0.031788 0.876221 Sb\n0.678287 0.968212 0.623779 Sb\n0.821713 0.968212 0.123779 Sb\n0.321713 0.031788 0.376221 Sb\n0.342249 0.531204 0.886864 Sb\n0.842249 0.468796 0.613136 Sb\n0.657751 0.468796 0.113136 Sb\n0.157751 0.531204 0.386864 Sb\n0.641921 0.827244 0.770645 C\n0.141921 0.172756 0.729355 C\n0.358079 0.172756 0.229355 C\n0.858079 0.827244 0.270645 C\n0.766852 0.812828 0.787058 C\n0.266852 0.187172 0.712942 C\n0.233148 0.187172 0.212942 C\n0.733148 0.812828 0.287058 C\n0.725887 0.299010 0.995193 C\n0.225887 0.700990 0.504807 C\n0.274113 0.700990 0.004807 C\n0.774113 0.299010 0.495193 C\n0.778956 0.212172 0.962449 C\n0.278956 0.787828 0.537551 C\n0.221044 0.787828 0.037551 C\n0.721044 0.212172 0.462449 C\n0.922579 0.892418 0.787219 S\n0.422579 0.107582 0.712781 S\n0.077421 0.107582 0.212781 S\n0.577421 0.892418 0.287219 S\n0.864798 0.223458 0.916906 S\n0.364798 0.776542 0.583094 S\n0.135202 0.776542 0.083094 S\n0.635202 0.223458 0.416906 S\n0.096906 0.300721 0.832747 Cl\n0.596906 0.699279 0.667253 Cl\n0.903094 0.699279 0.167253 Cl\n0.403094 0.300721 0.332747 Cl\n0.107447 0.785518 0.927072 Cl\n0.607447 0.214482 0.572928 Cl\n0.892553 0.214482 0.072928 Cl\n0.392553 0.785518 0.427072 Cl\n0.212422 0.207192 0.942459 Cl\n0.712422 0.792808 0.557541 Cl\n0.787578 0.792808 0.057541 Cl\n0.287578 0.207192 0.442459 Cl\n0.488063 0.308279 0.851491 Cl\n0.988063 0.691721 0.648509 Cl\n0.511937 0.691721 0.148509 Cl\n0.011937 0.308279 0.351491 Cl\n0.360487 0.752000 0.827353 Cl\n0.860487 0.248000 0.672647 Cl\n0.639513 0.248000 0.172647 Cl\n0.139513 0.752000 0.327353 Cl\n0.531022 0.648964 0.928247 Cl\n0.031022 0.351036 0.571753 Cl\n0.468978 0.351036 0.071753 Cl\n0.968978 0.648964 0.428247 Cl\n0.013004 0.829157 0.824144 O\n0.513004 0.170843 0.675856 O\n0.986996 0.170843 0.175856 O\n0.486996 0.829157 0.324144 O\n0.896176 0.050175 0.896269 O\n0.396176 0.949825 0.603731 O\n0.103824 0.949825 0.103731 O\n0.603824 0.050175 0.396269 O\n",
"nsites": 64,
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"elements": [
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"formula_full": "Sb8 C16 S8 Cl24 O8",
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"energy": -307.37086229,
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"updated_at": "2021-11-28T01:37:33.133000Z",
"spacegroup": 14
},
{
"id": "mp-8564",
"created_at": "2022-09-04T14:46:28.341353Z",
"structure_string": "Cs1 K2 Sc1 P2 O8\n1.0\n2.779192 -4.813702 0.000000\n2.779192 4.813702 0.000000\n0.000000 0.000000 8.032658\nCs K Sc P O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Cs\n0.333333 0.666667 0.248498 K\n0.666667 0.333333 0.751502 K\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666667 0.782622 P\n0.666667 0.333333 0.217378 P\n0.361085 0.180542 0.150812 O\n0.819458 0.638915 0.150812 O\n0.819458 0.180542 0.150812 O\n0.638915 0.819458 0.849188 O\n0.180542 0.361085 0.849188 O\n0.180542 0.819458 0.849188 O\n0.666667 0.333333 0.407610 O\n0.333333 0.666667 0.592390 O\n",
"nsites": 14,
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"elements": [
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"K",
"Sc",
"P",
"O"
],
"chemical_system": "Cs-K-O-P-Sc",
"density": 3.4458597842767094,
"density_atomic": 0.06513898862135,
"volume": 214.92504406817503,
"volume_molar": 9.24506334448395,
"formula_full": "Cs1 K2 Sc1 P2 O8",
"formula_reduced": "CsK2Sc(PO4)2",
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"energy": -101.12111033,
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"spacegroup": 164
},
{
"id": "mp-571293",
"created_at": "2022-09-04T14:46:27.198008Z",
"structure_string": "Rb8 Ba4 Nb8 Se44\n1.0\n14.303798 0.000000 0.000000\n0.000000 8.011118 0.000000\n0.000000 1.886327 17.193105\nRb Ba Nb Se\n8 4 8 44\ndirect\n0.541427 0.262261 0.915230 Rb\n0.458573 0.737739 0.084770 Rb\n0.958573 0.262261 0.415230 Rb\n0.883446 0.292411 0.732949 Rb\n0.041427 0.737739 0.584770 Rb\n0.383446 0.707589 0.767051 Rb\n0.616554 0.292411 0.232949 Rb\n0.116554 0.707589 0.267051 Rb\n0.877626 0.249125 0.032897 Ba\n0.622374 0.249125 0.532897 Ba\n0.377626 0.750875 0.467103 Ba\n0.122374 0.750875 0.967103 Ba\n0.327548 0.142902 0.194870 Nb\n0.172452 0.142902 0.694870 Nb\n0.716922 0.721383 0.605822 Nb\n0.672452 0.857098 0.805130 Nb\n0.216922 0.278617 0.894178 Nb\n0.783078 0.721383 0.105822 Nb\n0.827548 0.857098 0.305130 Nb\n0.283078 0.278617 0.394178 Nb\n0.164450 0.146289 0.301669 Se\n0.123550 0.163026 0.023545 Se\n0.282391 0.960965 0.610943 Se\n0.876450 0.836974 0.976455 Se\n0.193821 0.495743 0.444863 Se\n0.823276 0.558959 0.250897 Se\n0.446487 0.206520 0.101207 Se\n0.546175 0.600916 0.605608 Se\n0.782391 0.039035 0.889057 Se\n0.217609 0.960965 0.110943 Se\n0.294730 0.376615 0.654475 Se\n0.575441 0.922276 0.675247 Se\n0.811884 0.991372 0.566970 Se\n0.453825 0.399084 0.394392 Se\n0.046175 0.399084 0.894392 Se\n0.705270 0.623385 0.345525 Se\n0.623550 0.836974 0.476455 Se\n0.637638 0.160066 0.735783 Se\n0.664450 0.853711 0.198331 Se\n0.053513 0.206520 0.601207 Se\n0.835550 0.853711 0.698331 Se\n0.205270 0.376615 0.154475 Se\n0.306179 0.495743 0.944863 Se\n0.137638 0.839934 0.764217 Se\n0.862362 0.160066 0.235783 Se\n0.424559 0.077724 0.324753 Se\n0.946487 0.793480 0.398793 Se\n0.362362 0.839934 0.264217 Se\n0.335550 0.146289 0.801669 Se\n0.953825 0.600916 0.105608 Se\n0.323276 0.441041 0.249103 Se\n0.176724 0.441041 0.749103 Se\n0.924559 0.922276 0.175247 Se\n0.553513 0.793480 0.898793 Se\n0.794730 0.623385 0.845525 Se\n0.676724 0.558959 0.750897 Se\n0.188116 0.008628 0.433030 Se\n0.717609 0.039035 0.389057 Se\n0.688116 0.991372 0.066970 Se\n0.806179 0.504257 0.555137 Se\n0.075441 0.077724 0.824753 Se\n0.311884 0.008628 0.933030 Se\n0.693821 0.504257 0.055137 Se\n0.376450 0.163026 0.523545 Se\n",
"nsites": 64,
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"elements": [
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],
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"density": 4.593988786879092,
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"volume": 1970.1478203630684,
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"formula_full": "Rb8 Ba4 Nb8 Se44",
"formula_reduced": "Rb2BaNb2Se11",
"formula_anonymous": "AB2C2D11",
"energy": -328.07455678,
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"updated_at": "2021-11-28T01:37:40.126000Z",
"spacegroup": 14
},
{
"id": "mp-1105647",
"created_at": "2022-09-04T14:46:27.201241Z",
"structure_string": "Te12 Ir2 Cl6\n1.0\n5.434646 -7.453063 0.000000\n5.434646 7.453063 0.000000\n-4.786471 0.000000 7.885000\nTe Ir Cl\n12 2 6\ndirect\n0.924046 0.175568 0.187360 Te\n0.187360 0.924046 0.175568 Te\n0.175568 0.187360 0.924046 Te\n0.687360 0.675568 0.424046 Te\n0.424046 0.687360 0.675568 Te\n0.675568 0.424046 0.687360 Te\n0.075954 0.824432 0.812640 Te\n0.812640 0.075954 0.824432 Te\n0.824432 0.812640 0.075954 Te\n0.312640 0.324432 0.575954 Te\n0.575954 0.312640 0.324432 Te\n0.324432 0.575954 0.312640 Te\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n0.987310 0.512690 0.250000 Cl\n0.250000 0.987310 0.512690 Cl\n0.512690 0.250000 0.987310 Cl\n0.750000 0.012690 0.487310 Cl\n0.487310 0.750000 0.012690 Cl\n0.012690 0.487310 0.750000 Cl\n",
"nsites": 20,
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"elements": [
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],
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"volume": 638.7600497564075,
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"formula_full": "Te12 Ir2 Cl6",
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"formula_anonymous": "AB3C6",
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{
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"created_at": "2022-09-04T14:46:25.026345Z",
"structure_string": "Sn12 P8 O32\n1.0\n4.960168 0.000000 0.000000\n0.000000 11.455241 0.000000\n0.000000 1.371379 16.770383\nSn P O\n12 8 32\ndirect\n0.879603 0.142729 0.036484 Sn\n0.379603 0.857271 0.463516 Sn\n0.120397 0.857271 0.963516 Sn\n0.620397 0.142729 0.536484 Sn\n0.722235 0.480813 0.367696 Sn\n0.222235 0.519187 0.132304 Sn\n0.277765 0.519187 0.632304 Sn\n0.777765 0.480813 0.867696 Sn\n0.753483 0.807388 0.216083 Sn\n0.253483 0.192612 0.283917 Sn\n0.246517 0.192612 0.783917 Sn\n0.746517 0.807388 0.716083 Sn\n0.695895 0.649493 0.026807 P\n0.195895 0.350507 0.473193 P\n0.304105 0.350507 0.973193 P\n0.804105 0.649493 0.526807 P\n0.785199 0.022001 0.352436 P\n0.285199 0.977999 0.147564 P\n0.214801 0.977999 0.647564 P\n0.714801 0.022001 0.852436 P\n0.386333 0.648873 0.044688 O\n0.886333 0.351127 0.455312 O\n0.613667 0.351127 0.955312 O\n0.113667 0.648873 0.544688 O\n0.748090 0.625868 0.938681 O\n0.248090 0.374132 0.561319 O\n0.251910 0.374132 0.061319 O\n0.751910 0.625868 0.438681 O\n0.823967 0.554631 0.086573 O\n0.323967 0.445369 0.413427 O\n0.176033 0.445369 0.913427 O\n0.676033 0.554631 0.586573 O\n0.807964 0.773543 0.039761 O\n0.307964 0.226457 0.460239 O\n0.192036 0.226457 0.960239 O\n0.692036 0.773543 0.539761 O\n0.094405 0.040922 0.352617 O\n0.594405 0.959078 0.147383 O\n0.905595 0.959078 0.647383 O\n0.405595 0.040922 0.852617 O\n0.841876 0.127735 0.802577 O\n0.341876 0.872265 0.697423 O\n0.158124 0.872265 0.197423 O\n0.658124 0.127735 0.302577 O\n0.825759 0.014185 0.940587 O\n0.325759 0.985815 0.559413 O\n0.174241 0.985815 0.059413 O\n0.674241 0.014185 0.440587 O\n0.791572 0.901675 0.823287 O\n0.291572 0.098325 0.676713 O\n0.208428 0.098325 0.176713 O\n0.708428 0.901675 0.323287 O\n",
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{
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"structure_string": "Ba4 Zn2 Bi4\n1.0\n-3.616920 3.705006 7.285671\n3.616920 -3.705006 7.285671\n3.616920 3.705006 -7.285671\nBa Zn Bi\n4 2 4\ndirect\n0.073489 0.865205 0.208283 Ba\n0.926511 0.134795 0.791717 Ba\n0.343078 0.634795 0.708283 Ba\n0.656922 0.365205 0.291717 Ba\n0.500000 0.750000 0.250000 Zn\n0.500000 0.250000 0.750000 Zn\n0.823127 0.613271 0.209856 Bi\n0.176873 0.386729 0.790144 Bi\n0.596584 0.886729 0.709856 Bi\n0.403416 0.113271 0.290144 Bi\n",
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],
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"formula_full": "Ba4 Zn2 Bi4",
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{
"id": "mp-1111023",
"created_at": "2022-09-04T14:46:27.217203Z",
"structure_string": "Na2 Tl1 Hg1 F6\n1.0\n0.000000 4.605411 4.605411\n4.605411 0.000000 4.605411\n4.605411 4.605411 0.000000\nNa Tl Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.750956 0.249044 0.249044 F\n0.249044 0.249044 0.750956 F\n0.249044 0.750956 0.750956 F\n0.249044 0.750956 0.249044 F\n0.750956 0.249044 0.750956 F\n0.750956 0.750956 0.249044 F\n",
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"formula_full": "Na2 Tl1 Hg1 F6",
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{
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"structure_string": "Ho2 Co1 Ge6\n1.0\n4.063928 0.000000 0.000000\n0.000000 3.991060 0.000000\n0.000000 -1.995530 10.743659\nHo Co Ge\n2 1 6\ndirect\n0.500000 0.222196 0.444393 Ho\n0.500000 0.886511 0.773023 Ho\n0.000000 0.445192 0.890384 Co\n0.500000 0.499755 0.999509 Ge\n0.500000 0.616461 0.232922 Ge\n0.000000 0.000835 0.001670 Ge\n0.000000 0.118488 0.236976 Ge\n0.000000 0.339067 0.678134 Ge\n0.000000 0.764495 0.528990 Ge\n",
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"density": 7.85821252595851,
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"volume": 174.25549310791297,
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"formula_full": "Ho2 Co1 Ge6",
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{
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"structure_string": "Ca6 Si2 O10\n1.0\n3.625462 -6.279484 0.000000\n3.625462 6.279484 0.000000\n0.000000 0.000000 5.557785\nCa Si O\n6 2 10\ndirect\n0.151026 0.848974 0.765704 Ca\n0.151026 0.302052 0.765704 Ca\n0.302052 0.151026 0.265704 Ca\n0.697948 0.848974 0.765704 Ca\n0.848974 0.697948 0.265704 Ca\n0.848974 0.151026 0.265704 Ca\n0.333333 0.666667 0.235610 Si\n0.666667 0.333333 0.735610 Si\n0.209311 0.790689 0.335643 O\n0.000000 0.000000 0.524360 O\n0.000000 0.000000 0.024360 O\n0.209311 0.418622 0.335643 O\n0.333333 0.666667 0.934648 O\n0.581378 0.790689 0.335643 O\n0.418622 0.209311 0.835643 O\n0.666667 0.333333 0.434648 O\n0.790689 0.581378 0.835643 O\n0.790689 0.209311 0.835643 O\n",
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