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{
"id": "mp-662502",
"created_at": "2022-09-04T14:46:53.179165Z",
"structure_string": "Hf2 P4 S12\n1.0\n0.000000 5.831423 10.910508\n4.118416 0.000000 10.910508\n4.118416 5.831423 0.000000\nHf P S\n2 4 12\ndirect\n0.857792 0.843263 0.147060 Hf\n0.106628 0.096198 0.401679 Hf\n0.516469 0.861416 0.354130 P\n0.887913 0.982392 0.732729 P\n0.987911 0.886675 0.388135 P\n0.860424 0.512823 0.271684 P\n0.137525 0.717033 0.818144 S\n0.715640 0.134988 0.335856 S\n0.529747 0.012393 0.416689 S\n0.004313 0.534236 0.043037 S\n0.204789 0.832935 0.236028 S\n0.825276 0.211110 0.730914 S\n0.915868 0.317638 0.147954 S\n0.329358 0.905797 0.614049 S\n0.635174 0.097479 0.934288 S\n0.096735 0.635806 0.333211 S\n0.433157 0.924670 0.115322 S\n0.909908 0.443608 0.534696 S\n",
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"formula_full": "Hf2 P4 S12",
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"spacegroup": 1
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{
"id": "mp-14444",
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"structure_string": "Hf2 P4 S12\n1.0\n0.000000 5.831423 10.910508\n4.118416 0.000000 10.910508\n4.118416 5.831423 0.000000\nHf P S\n2 4 12\ndirect\n0.351011 0.351011 0.148989 Hf\n0.101011 0.101011 0.898989 Hf\n0.142702 0.231744 0.481311 P\n0.768689 0.105757 0.107298 P\n0.105757 0.768689 0.018256 P\n0.231744 0.142702 0.144243 P\n0.687564 0.167425 0.865094 S\n0.167425 0.687564 0.279918 S\n0.077639 0.460524 0.473228 S\n0.460524 0.077639 0.988609 S\n0.261391 0.776772 0.789476 S\n0.776772 0.261391 0.172361 S\n0.345677 0.887616 0.090090 S\n0.887616 0.345677 0.676618 S\n0.573382 0.159910 0.362384 S\n0.159910 0.573382 0.904323 S\n0.384906 0.970082 0.562436 S\n0.970082 0.384906 0.082575 S\n",
"nsites": 18,
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"volume": 524.0584471352203,
"volume_molar": 17.533076306196197,
"formula_full": "Hf2 P4 S12",
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"updated_at": "2021-11-28T01:38:18.678000Z",
"spacegroup": 43
},
{
"id": "mp-1191084",
"created_at": "2022-09-04T14:43:17.387263Z",
"structure_string": "Na4 Mn2 P2 H2 O6 F8\n1.0\n-5.519536 0.000279 1.941166\n-0.053369 -0.000918 -7.048814\n0.000029 -7.973815 -0.001026\nNa Mn P H O F\n4 2 2 2 6 8\ndirect\n0.499984 0.000005 0.500005 Na\n0.499993 0.000025 0.000001 Na\n0.480946 0.459093 0.749951 Na\n0.519100 0.540906 0.250044 Na\n0.999937 0.499957 0.000045 Mn\n0.000031 0.500044 0.499992 Mn\n0.955906 0.881092 0.749908 P\n0.044102 0.118909 0.250108 P\n0.915252 0.185698 0.749955 H\n0.084737 0.814286 0.250032 H\n0.810256 0.035093 0.749889 O\n0.189727 0.964885 0.250109 O\n0.919873 0.765605 0.588801 O\n0.080089 0.234419 0.088971 O\n0.080100 0.234395 0.411206 O\n0.919964 0.765566 0.911034 O\n0.061448 0.394788 0.749986 F\n0.938553 0.605210 0.250008 F\n0.235695 0.029576 0.749878 F\n0.764294 0.970430 0.250100 F\n0.632483 0.335219 0.517228 F\n0.367520 0.664810 0.017287 F\n0.367575 0.664814 0.482745 F\n0.632437 0.335176 0.982715 F\n",
"nsites": 24,
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"elements": [
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"Mn",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-Na-O-P",
"density": 2.742764322297403,
"density_atomic": 0.07715633401796786,
"volume": 311.05676942104293,
"volume_molar": 7.805115207518268,
"formula_full": "Na4 Mn2 P2 H2 O6 F8",
"formula_reduced": "Na2MnPHO3F4",
"formula_anonymous": "ABCD2E3F4",
"energy": -149.40847355,
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"updated_at": "2021-11-28T01:36:08.708000Z",
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},
{
"id": "mp-557900",
"created_at": "2022-09-04T14:46:52.062160Z",
"structure_string": "Sb4 C4 S4 Cl8 F36\n1.0\n9.807782 0.000000 0.000000\n0.000000 8.027716 0.000000\n0.000000 2.297722 12.541116\nSb C S Cl F\n4 4 4 8 36\ndirect\n0.250706 0.196978 0.933460 Sb\n0.249294 0.196978 0.433460 Sb\n0.749294 0.803022 0.066540 Sb\n0.750706 0.803022 0.566540 Sb\n0.174074 0.619814 0.626995 C\n0.325926 0.619814 0.126995 C\n0.674074 0.380186 0.873005 C\n0.825926 0.380186 0.373005 C\n0.822787 0.175253 0.299943 S\n0.177213 0.824747 0.700057 S\n0.677213 0.175253 0.799943 S\n0.322787 0.824747 0.200057 S\n0.070170 0.737614 0.830226 Cl\n0.130708 0.814945 0.247700 Cl\n0.929830 0.262386 0.169774 Cl\n0.869292 0.185055 0.752300 Cl\n0.570170 0.262386 0.669774 Cl\n0.630708 0.185055 0.252300 Cl\n0.429830 0.737614 0.330226 Cl\n0.369292 0.814945 0.747700 Cl\n0.294901 0.972518 0.508622 F\n0.671296 0.860065 0.693451 F\n0.698882 0.432887 0.381139 F\n0.828704 0.860065 0.193451 F\n0.578361 0.716613 0.529213 F\n0.169685 0.244002 0.561903 F\n0.205099 0.972518 0.008622 F\n0.669685 0.755998 0.938097 F\n0.903037 0.498188 0.315995 F\n0.699503 0.582417 0.141323 F\n0.830315 0.755998 0.438097 F\n0.801118 0.432887 0.881139 F\n0.096963 0.501812 0.684005 F\n0.330315 0.244002 0.061903 F\n0.379657 0.675332 0.031397 F\n0.078361 0.283387 0.970787 F\n0.171296 0.139935 0.806549 F\n0.596963 0.498188 0.815995 F\n0.800497 0.582417 0.641323 F\n0.705099 0.027482 0.491378 F\n0.301118 0.567113 0.618861 F\n0.923471 0.888662 0.607149 F\n0.620343 0.324668 0.968603 F\n0.120343 0.675332 0.531397 F\n0.921639 0.716613 0.029213 F\n0.423471 0.111338 0.892851 F\n0.576529 0.888662 0.107149 F\n0.879657 0.324668 0.468603 F\n0.403037 0.501812 0.184005 F\n0.328704 0.139935 0.306549 F\n0.076529 0.111338 0.392851 F\n0.300497 0.417583 0.858677 F\n0.794901 0.027482 0.991378 F\n0.199503 0.417583 0.358677 F\n0.421639 0.283387 0.470787 F\n0.198882 0.567113 0.118861 F\n",
"nsites": 56,
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"elements": [
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"C",
"S",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-S-Sb",
"density": 2.7427102013775673,
"density_atomic": 0.056713837974179476,
"volume": 987.4133368560867,
"volume_molar": 10.61846804080116,
"formula_full": "Sb4 C4 S4 Cl8 F36",
"formula_reduced": "SbCSCl2F9",
"formula_anonymous": "ABCD2E9",
"energy": -265.19502643,
"energy_per_atom": -4.735625471964285,
"energy_above_hull": null,
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"energy_uncorrected": -243.65102643,
"band_gap": 3.8,
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"total_magnetization": 5.4e-06,
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"updated_at": "2021-11-28T01:37:40.108000Z",
"spacegroup": 14
},
{
"id": "mp-1214179",
"created_at": "2022-09-04T14:45:31.258838Z",
"structure_string": "C8 S2 Br8\n1.0\n0.000000 4.412900 0.000000\n8.346002 0.000000 -3.452228\n-8.326779 0.000000 -9.697584\nC S Br\n8 2 8\ndirect\n0.334004 0.074556 0.704934 C\n0.665996 0.574556 0.204934 C\n0.191195 0.986808 0.851664 C\n0.808805 0.486808 0.351664 C\n0.322080 0.853912 0.781365 C\n0.677920 0.353912 0.281365 C\n0.199149 0.114959 0.807414 C\n0.800851 0.614959 0.307414 C\n0.453507 0.883321 0.662530 S\n0.546493 0.383321 0.162530 S\n0.034493 0.001336 0.991135 Br\n0.965507 0.501336 0.491135 Br\n0.366597 0.657360 0.799579 Br\n0.633403 0.157360 0.299579 Br\n0.052499 0.315114 0.883046 Br\n0.947501 0.815114 0.383046 Br\n0.409315 0.198132 0.614333 Br\n0.590685 0.698132 0.114333 Br\n",
"nsites": 18,
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"elements": [
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"S",
"Br"
],
"chemical_system": "Br-C-S",
"density": 2.7427086294291394,
"density_atomic": 0.037188878150906164,
"volume": 484.0156760566708,
"volume_molar": 16.193391840332406,
"formula_full": "C8 S2 Br8",
"formula_reduced": "C4SBr4",
"formula_anonymous": "AB4C4",
"energy": -95.91342519,
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"updated_at": "2021-11-28T01:36:56.053000Z",
"spacegroup": 7
},
{
"id": "mp-571661",
"created_at": "2022-09-04T14:46:57.064410Z",
"structure_string": "K8 Hg4 Cl16\n1.0\n8.118706 0.000000 0.000000\n0.000000 9.191802 0.000000\n0.000000 0.000000 13.649457\nK Hg Cl\n8 4 16\ndirect\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.275018 0.250000 0.766571 Hg\n0.724982 0.750000 0.233429 Hg\n0.775018 0.750000 0.733429 Hg\n0.224982 0.250000 0.266571 Hg\n0.773684 0.499208 0.695877 Cl\n0.749048 0.250000 0.954334 Cl\n0.726316 0.000792 0.195877 Cl\n0.755256 0.750000 0.931742 Cl\n0.250952 0.750000 0.045666 Cl\n0.226316 0.500792 0.304123 Cl\n0.273684 0.500792 0.804123 Cl\n0.244744 0.250000 0.068258 Cl\n0.773684 0.000792 0.695877 Cl\n0.226316 0.999208 0.304123 Cl\n0.744744 0.750000 0.431742 Cl\n0.750952 0.250000 0.454334 Cl\n0.273684 0.999208 0.804123 Cl\n0.249048 0.750000 0.545666 Cl\n0.726316 0.499208 0.195877 Cl\n0.255256 0.250000 0.568258 Cl\n",
"nsites": 28,
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"elements": [
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"Hg",
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],
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"density": 2.7426731912507116,
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"volume": 1018.5980726909336,
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"formula_full": "K8 Hg4 Cl16",
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"energy": -86.77809703,
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"spacegroup": 62
},
{
"id": "mp-777817",
"created_at": "2022-09-04T14:44:10.992554Z",
"structure_string": "Li8 Mn8 S12 O48\n1.0\n8.770329 0.000000 0.000000\n0.000000 9.023850 0.000000\n0.000000 0.000000 12.605766\nLi Mn S O\n8 8 12 48\ndirect\n0.215927 0.277744 0.181218 Li\n0.784073 0.777744 0.181218 Li\n0.284073 0.777744 0.318782 Li\n0.715927 0.277744 0.318782 Li\n0.284073 0.722256 0.681218 Li\n0.715927 0.222256 0.681218 Li\n0.215927 0.222256 0.818782 Li\n0.784073 0.722256 0.818782 Li\n0.252468 0.958943 0.109238 Mn\n0.747532 0.458943 0.109238 Mn\n0.752468 0.958943 0.390762 Mn\n0.247532 0.458943 0.390762 Mn\n0.247532 0.041057 0.609238 Mn\n0.752468 0.541057 0.609238 Mn\n0.252468 0.541057 0.890762 Mn\n0.747532 0.041057 0.890762 Mn\n0.452677 0.250000 0.000000 S\n0.547323 0.750000 0.000000 S\n0.102360 0.605715 0.147519 S\n0.897640 0.105715 0.147519 S\n0.397640 0.105715 0.352481 S\n0.602360 0.605715 0.352481 S\n0.047323 0.750000 0.500000 S\n0.952677 0.250000 0.500000 S\n0.397640 0.394285 0.647519 S\n0.602360 0.894285 0.647519 S\n0.102360 0.894285 0.852481 S\n0.897640 0.394285 0.852481 S\n0.136055 0.578610 0.035462 O\n0.863945 0.078610 0.035462 O\n0.544721 0.361898 0.055070 O\n0.455279 0.861898 0.055070 O\n0.351233 0.176759 0.080209 O\n0.648767 0.676759 0.080209 O\n0.066705 0.114328 0.163005 O\n0.933295 0.614328 0.163005 O\n0.171657 0.749009 0.183497 O\n0.828343 0.249009 0.183497 O\n0.835383 0.982635 0.214441 O\n0.164617 0.482635 0.214441 O\n0.335383 0.982635 0.285559 O\n0.664617 0.482635 0.285559 O\n0.671657 0.749009 0.316503 O\n0.328343 0.249009 0.316503 O\n0.433295 0.614328 0.336995 O\n0.566705 0.114328 0.336995 O\n0.148767 0.676759 0.419791 O\n0.851233 0.176759 0.419791 O\n0.044721 0.361898 0.444930 O\n0.955279 0.861898 0.444930 O\n0.636055 0.578610 0.464538 O\n0.363945 0.078610 0.464538 O\n0.363945 0.421390 0.535462 O\n0.636055 0.921390 0.535462 O\n0.044721 0.138102 0.555070 O\n0.955279 0.638102 0.555070 O\n0.148767 0.823241 0.580209 O\n0.851233 0.323241 0.580209 O\n0.433295 0.885672 0.663005 O\n0.566705 0.385672 0.663005 O\n0.328343 0.250991 0.683497 O\n0.671657 0.750991 0.683497 O\n0.335383 0.517365 0.714441 O\n0.664617 0.017365 0.714441 O\n0.164617 0.017365 0.785559 O\n0.835383 0.517365 0.785559 O\n0.171657 0.750991 0.816503 O\n0.828343 0.250991 0.816503 O\n0.066705 0.385672 0.836995 O\n0.933295 0.885672 0.836995 O\n0.351233 0.323241 0.919791 O\n0.648767 0.823241 0.919791 O\n0.455279 0.638102 0.944930 O\n0.544721 0.138102 0.944930 O\n0.136055 0.921390 0.964538 O\n0.863945 0.421390 0.964538 O\n",
"nsites": 76,
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"elements": [
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"Mn",
"S",
"O"
],
"chemical_system": "Li-Mn-O-S",
"density": 2.742661871935276,
"density_atomic": 0.07617923345615993,
"volume": 997.6472137086668,
"volume_molar": 7.905226249704465,
"formula_full": "Li8 Mn8 S12 O48",
"formula_reduced": "Li2Mn2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -538.50035323,
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"updated_at": "2021-11-28T01:36:31.964000Z",
"spacegroup": 60
},
{
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