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{
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"results": [
{
"id": "mp-1203944",
"created_at": "2022-09-04T14:39:09.786267Z",
"structure_string": "Hg16 Cl8 O48\n1.0\n14.652319 0.000000 0.000000\n0.000000 7.388188 0.000000\n0.000000 2.175532 11.095634\nHg Cl O\n16 8 48\ndirect\n0.748545 0.525757 0.320522 Hg\n0.248545 0.974243 0.679478 Hg\n0.251455 0.474243 0.679478 Hg\n0.751455 0.025757 0.320522 Hg\n0.548821 0.300715 0.267190 Hg\n0.048821 0.199285 0.732810 Hg\n0.451179 0.699285 0.732810 Hg\n0.951179 0.800715 0.267190 Hg\n0.683352 0.592501 0.672972 Hg\n0.183352 0.907499 0.327028 Hg\n0.316648 0.407499 0.327028 Hg\n0.816648 0.092501 0.672972 Hg\n0.610533 0.663789 0.966614 Hg\n0.110533 0.836211 0.033386 Hg\n0.389467 0.336211 0.033386 Hg\n0.889467 0.163789 0.966614 Hg\n0.640923 0.149798 0.960117 Cl\n0.140923 0.350202 0.039883 Cl\n0.359077 0.850202 0.039883 Cl\n0.859077 0.649798 0.960117 Cl\n0.977289 0.258656 0.403372 Cl\n0.477289 0.241344 0.596628 Cl\n0.022711 0.741344 0.596628 Cl\n0.522711 0.758656 0.403372 Cl\n0.590298 0.282839 0.018324 O\n0.090298 0.217161 0.981676 O\n0.409702 0.717161 0.981676 O\n0.909702 0.782839 0.018324 O\n0.708413 0.254435 0.876711 O\n0.208413 0.245565 0.123289 O\n0.291587 0.745565 0.123289 O\n0.791587 0.754435 0.876711 O\n0.577844 0.055693 0.894352 O\n0.077844 0.444307 0.105648 O\n0.422156 0.944307 0.105648 O\n0.922156 0.555693 0.894352 O\n0.688650 0.018279 0.052342 O\n0.188650 0.481721 0.947658 O\n0.311350 0.981721 0.947658 O\n0.811350 0.518279 0.052342 O\n0.934628 0.397433 0.308695 O\n0.434628 0.102567 0.691305 O\n0.065372 0.602567 0.691305 O\n0.565372 0.897433 0.308695 O\n0.954400 0.303571 0.521173 O\n0.454400 0.196429 0.478827 O\n0.045600 0.696429 0.478827 O\n0.545600 0.803571 0.521173 O\n0.575149 0.244558 0.612988 O\n0.075149 0.255442 0.387012 O\n0.424851 0.755442 0.387012 O\n0.924851 0.744558 0.612988 O\n0.938120 0.077014 0.398434 O\n0.438120 0.422986 0.601566 O\n0.061880 0.922986 0.601566 O\n0.561880 0.577014 0.398434 O\n0.910300 0.194548 0.782057 O\n0.410300 0.305452 0.217943 O\n0.089700 0.805452 0.217943 O\n0.589700 0.694548 0.782057 O\n0.682871 0.270052 0.332501 O\n0.182871 0.229948 0.667499 O\n0.317129 0.729948 0.667499 O\n0.817129 0.770052 0.332501 O\n0.767167 0.462993 0.574687 O\n0.267167 0.037007 0.425313 O\n0.232833 0.537007 0.425313 O\n0.732833 0.962993 0.574687 O\n0.881781 0.111955 0.148292 O\n0.381781 0.388045 0.851708 O\n0.118219 0.888045 0.851708 O\n0.618219 0.611955 0.148292 O\n",
"nsites": 72,
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"elements": [
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],
"chemical_system": "Cl-Hg-O",
"density": 5.890712041536814,
"density_atomic": 0.05994266819052583,
"volume": 1201.1477328828662,
"volume_molar": 10.046501001354862,
"formula_full": "Hg16 Cl8 O48",
"formula_reduced": "Hg2ClO6",
"formula_anonymous": "AB2C6",
"energy": -287.01859273,
"energy_per_atom": -3.9863693434722225,
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"energy_uncorrected": -254.04259273,
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"updated_at": "2021-11-28T01:34:27.189000Z",
"spacegroup": 14
},
{
"id": "mp-766831",
"created_at": "2022-09-04T14:39:09.792536Z",
"structure_string": "Na8 Ti10 Mn8 O36\n1.0\n2.943375 0.000000 0.000000\n0.000000 9.426923 0.000000\n0.000000 0.000000 26.496395\nNa Ti Mn O\n8 10 8 36\ndirect\n0.000000 0.170285 0.993290 Na\n0.000000 0.210425 0.202816 Na\n0.000000 0.289575 0.702816 Na\n0.000000 0.329715 0.493290 Na\n0.000000 0.670285 0.506710 Na\n0.000000 0.710425 0.297184 Na\n0.000000 0.789575 0.797184 Na\n0.000000 0.829715 0.006710 Na\n0.000000 0.000000 0.500000 Ti\n0.000000 0.015132 0.104899 Ti\n0.500000 0.137464 0.809178 Ti\n0.500000 0.362536 0.309178 Ti\n0.000000 0.484868 0.604899 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.515132 0.395101 Ti\n0.500000 0.637464 0.690822 Ti\n0.500000 0.862536 0.190822 Ti\n0.000000 0.984868 0.895101 Ti\n0.000000 0.028946 0.307248 Mn\n0.500000 0.141398 0.590198 Mn\n0.500000 0.358602 0.090198 Mn\n0.000000 0.471054 0.807248 Mn\n0.000000 0.528946 0.192752 Mn\n0.500000 0.641398 0.909802 Mn\n0.500000 0.858602 0.409802 Mn\n0.000000 0.971054 0.692752 Mn\n0.000000 0.988753 0.423837 O\n0.000000 0.011247 0.576163 O\n0.500000 0.026132 0.940068 O\n0.500000 0.053159 0.157011 O\n0.500000 0.090810 0.669585 O\n0.000000 0.085755 0.765093 O\n0.500000 0.139078 0.500888 O\n0.500000 0.160301 0.287940 O\n0.000000 0.169645 0.858995 O\n0.000000 0.218566 0.091521 O\n0.000000 0.281434 0.591521 O\n0.000000 0.330355 0.358995 O\n0.500000 0.339699 0.787940 O\n0.500000 0.360922 0.000888 O\n0.000000 0.414245 0.265093 O\n0.500000 0.409190 0.169585 O\n0.500000 0.446841 0.657011 O\n0.500000 0.473868 0.440068 O\n0.000000 0.488753 0.076163 O\n0.000000 0.511247 0.923837 O\n0.500000 0.526132 0.559932 O\n0.500000 0.553159 0.342989 O\n0.500000 0.590810 0.830415 O\n0.000000 0.585755 0.734907 O\n0.500000 0.639078 0.999112 O\n0.500000 0.660301 0.212060 O\n0.000000 0.669645 0.641005 O\n0.000000 0.718566 0.408479 O\n0.000000 0.781434 0.908479 O\n0.000000 0.830355 0.141005 O\n0.500000 0.839699 0.712060 O\n0.500000 0.860922 0.499112 O\n0.000000 0.914245 0.234907 O\n0.500000 0.909190 0.330415 O\n0.500000 0.946841 0.842989 O\n0.500000 0.973868 0.059932 O\n",
"nsites": 62,
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"elements": [
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"O"
],
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"density": 3.790155788452469,
"density_atomic": 0.08433140646348151,
"volume": 735.1946635308187,
"volume_molar": 7.141041531908756,
"formula_full": "Na8 Ti10 Mn8 O36",
"formula_reduced": "Na4Ti5Mn4O18",
"formula_anonymous": "A4B4C5D18",
"energy": -510.32054344,
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"updated_at": "2021-11-28T01:34:33.320000Z",
"spacegroup": 55
},
{
"id": "mp-1177426",
"created_at": "2022-09-04T14:39:06.752068Z",
"structure_string": "Li4 Fe3 Cu2 Sn3 O16\n1.0\n6.132694 0.009000 0.007632\n-3.058552 5.297499 0.000009\n0.012386 0.007170 9.680245\nLi Fe Cu Sn O\n4 3 2 3 16\ndirect\n0.339727 0.669881 0.889414 Li\n0.979959 0.989978 0.992584 Li\n0.985292 0.992668 0.500094 Li\n0.668654 0.334355 0.395736 Li\n0.663787 0.831908 0.212988 Fe\n0.831722 0.661719 0.712540 Fe\n0.831723 0.170030 0.712544 Fe\n0.338943 0.669475 0.489483 Cu\n0.675098 0.337577 0.984603 Cu\n0.171045 0.831715 0.213358 Sn\n0.171039 0.339335 0.213353 Sn\n0.342467 0.171247 0.712754 Sn\n0.159257 0.830892 0.599438 O\n0.035778 0.517891 0.345393 O\n0.341197 0.670607 0.096415 O\n0.993611 0.996812 0.315842 O\n0.991738 0.995859 0.808427 O\n0.159251 0.328383 0.599445 O\n0.486205 0.960681 0.344080 O\n0.486203 0.525538 0.344074 O\n0.322815 0.161415 0.094037 O\n0.668524 0.834288 0.607037 O\n0.528671 0.486602 0.843215 O\n0.528670 0.042090 0.843207 O\n0.678873 0.339482 0.600406 O\n0.830977 0.671428 0.100368 O\n0.957796 0.478890 0.836641 O\n0.830975 0.159556 0.100361 O\n",
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"formula_full": "Li4 Fe3 Cu2 Sn3 O16",
"formula_reduced": "Li4Fe3Cu2Sn3O16",
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"energy": -180.43089486,
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},
{
"id": "mp-581678",
"created_at": "2022-09-04T14:39:15.434794Z",
"structure_string": "Li2 Eu4 Si6\n1.0\n4.300685 0.000212 -1.278261\n-0.560783 7.576157 -1.896462\n0.028600 -0.029133 7.981724\nLi Eu Si\n2 4 6\ndirect\n0.213352 0.265247 0.426723 Li\n0.786648 0.734753 0.573277 Li\n0.622099 0.935020 0.244284 Eu\n0.386671 0.569198 0.773396 Eu\n0.377901 0.064980 0.755716 Eu\n0.613329 0.430802 0.226604 Eu\n0.795623 0.284732 0.591609 Si\n0.954963 0.853499 0.911122 Si\n0.045037 0.146501 0.088878 Si\n0.953950 0.350641 0.908002 Si\n0.204377 0.715268 0.408391 Si\n0.046050 0.649359 0.091998 Si\n",
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"formula_full": "Li2 Eu4 Si6",
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{
"id": "mp-757713",
"created_at": "2022-09-04T14:39:09.796523Z",
"structure_string": "Fe3 Co1 Cu2 P6 O24\n1.0\n8.478247 -0.043139 -0.030450\n4.245802 -7.389494 -0.000001\n4.245801 -2.474986 -6.962691\nFe Co Cu P O\n3 1 2 6 24\ndirect\n0.066192 0.644603 0.644603 Fe\n0.430474 0.856508 0.856508 Fe\n0.931465 0.356179 0.356179 Fe\n0.577515 0.140828 0.140828 Co\n0.998330 0.000557 0.000557 Cu\n0.499406 0.500198 0.500198 Cu\n0.254319 0.249199 0.536912 P\n0.254319 0.959571 0.249199 P\n0.254319 0.536912 0.959571 P\n0.745541 0.454778 0.045640 P\n0.745541 0.045640 0.754042 P\n0.745541 0.754042 0.454778 P\n0.067737 0.115078 0.311829 O\n0.067737 0.505357 0.115078 O\n0.067737 0.311829 0.505357 O\n0.233162 0.085159 0.736056 O\n0.439249 0.191966 0.375259 O\n0.273046 0.413086 0.553765 O\n0.233162 0.945624 0.085159 O\n0.273046 0.760104 0.413086 O\n0.563449 0.614594 0.009255 O\n0.273046 0.553765 0.760104 O\n0.763153 0.256439 0.058086 O\n0.563449 0.009255 0.812703 O\n0.439249 0.993527 0.191966 O\n0.233162 0.736056 0.945624 O\n0.728042 0.438425 0.243660 O\n0.439249 0.375259 0.993527 O\n0.728042 0.243660 0.589874 O\n0.763153 0.058086 0.922323 O\n0.728042 0.589874 0.438425 O\n0.563449 0.812703 0.614594 O\n0.763153 0.922323 0.256439 O\n0.931176 0.694550 0.487529 O\n0.931176 0.487529 0.886746 O\n0.931176 0.886746 0.694550 O\n",
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"formula_full": "Fe3 Co1 Cu2 P6 O24",
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"energy": -266.32195556,
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{
"id": "mp-1218332",
"created_at": "2022-09-04T14:39:15.350592Z",
"structure_string": "Sr2 Ca2 Mn2 O8\n1.0\n-3.801503 -3.801518 0.000000\n-1.900830 1.900837 6.142747\n-3.801593 3.801608 0.000041\nSr Ca Mn O\n2 2 2 8\ndirect\n0.500001 0.706204 0.146880 Sr\n0.999998 0.706219 0.646869 Sr\n0.999998 0.284025 0.357969 Ca\n0.500001 0.284038 0.857965 Ca\n0.500006 0.001745 0.499107 Mn\n0.999997 0.001744 0.999137 Mn\n0.000001 0.675189 0.162410 O\n0.499999 0.675195 0.662409 O\n0.499999 0.315411 0.342309 O\n0.000001 0.315428 0.842298 O\n0.749994 0.008700 0.745657 O\n0.250004 0.008701 0.245665 O\n0.749995 0.008701 0.245667 O\n0.250006 0.008701 0.745658 O\n",
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],
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"volume": 177.54720717798094,
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"formula_full": "Sr2 Ca2 Mn2 O8",
"formula_reduced": "SrCaMnO4",
"formula_anonymous": "ABCD4",
"energy": -103.22791167,
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"spacegroup": 107
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{
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"created_at": "2022-09-04T14:39:06.258330Z",
"structure_string": "Li2 Nb1 P2 O8\n1.0\n2.470495 -4.279023 0.000000\n2.470495 4.279023 0.000000\n0.000000 0.000000 7.721113\nLi Nb P O\n2 1 2 8\ndirect\n0.333333 0.666667 0.666855 Li\n0.666667 0.333333 0.333145 Li\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666667 0.233261 P\n0.666667 0.333333 0.766739 P\n0.037621 0.675894 0.160930 O\n0.333333 0.666667 0.427027 O\n0.324106 0.361727 0.160930 O\n0.638273 0.962379 0.160930 O\n0.361727 0.037621 0.839070 O\n0.675894 0.638273 0.839070 O\n0.666667 0.333333 0.572973 O\n0.962379 0.324106 0.839070 O\n",
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"formula_full": "Li2 Nb1 P2 O8",
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{
"id": "mp-505569",
"created_at": "2022-09-04T14:39:15.446153Z",
"structure_string": "Ce1 H2\n1.0\n0.000000 2.728187 2.728187\n2.728187 0.000000 2.728187\n2.728187 2.728187 0.000000\nCe H\n1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 H\n0.750000 0.750000 0.750000 H\n",
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{
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{
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"created_at": "2022-09-04T14:39:10.224611Z",
"structure_string": "Sr1 Ti1 Fe3 Bi3 O12\n1.0\n9.460552 -2.816783 0.000000\n9.460552 2.816783 0.000000\n8.621883 0.000000 4.806188\nSr Ti Fe Bi O\n1 1 3 3 12\ndirect\n0.365750 0.365750 0.365750 Sr\n0.989534 0.989534 0.989534 Ti\n0.741620 0.741620 0.741620 Fe\n0.245658 0.245658 0.245658 Fe\n0.493833 0.493833 0.493833 Fe\n0.853838 0.853838 0.853838 Bi\n0.103415 0.103415 0.103415 Bi\n0.603864 0.603864 0.603864 Bi\n0.625657 0.191896 0.056233 O\n0.112754 0.700323 0.563047 O\n0.056233 0.625657 0.191896 O\n0.563047 0.112754 0.700323 O\n0.191896 0.056233 0.625657 O\n0.700323 0.563047 0.112754 O\n0.461360 0.859865 0.310365 O\n0.939309 0.355169 0.832489 O\n0.310365 0.461360 0.859865 O\n0.832489 0.939309 0.355169 O\n0.859865 0.310365 0.461360 O\n0.355169 0.832489 0.939309 O\n",
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{
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{
"id": "mp-1177815",
"created_at": "2022-09-04T14:39:22.862373Z",
"structure_string": "Li2 V3 Sn1 O8\n1.0\n5.375704 -3.017891 0.000000\n5.375704 3.017891 0.000000\n3.681477 0.000000 4.944956\nLi V Sn O\n2 3 1 8\ndirect\n0.876832 0.876832 0.876832 Li\n0.123168 0.123168 0.123168 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 Sn\n0.731039 0.731039 0.731039 O\n0.742293 0.742293 0.282670 O\n0.742293 0.282670 0.742293 O\n0.282670 0.742293 0.742293 O\n0.717330 0.257707 0.257707 O\n0.257707 0.717330 0.257707 O\n0.257707 0.257707 0.717330 O\n0.268961 0.268961 0.268961 O\n",
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}