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{
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"results": [
{
"id": "mp-1228325",
"created_at": "2022-09-04T14:46:16.785213Z",
"structure_string": "Ba1 Ca2 In6 O12\n1.0\n0.000004 0.000004 -3.291551\n-10.055942 0.000048 0.000013\n-5.028013 8.708877 -0.000005\nBa Ca In O\n1 2 6 12\ndirect\n0.667350 0.999997 0.999993 Ba\n0.749664 0.666669 0.666679 Ca\n0.249663 0.333332 0.333333 Ca\n0.750249 0.353747 0.651671 In\n0.750247 0.994588 0.353753 In\n0.750250 0.651655 0.994579 In\n0.247454 0.647982 0.347560 In\n0.247453 0.004426 0.647991 In\n0.247444 0.347604 0.004446 In\n0.749037 0.134391 0.468083 O\n0.749045 0.397521 0.134391 O\n0.749042 0.468093 0.397518 O\n0.249958 0.868266 0.530359 O\n0.249959 0.601369 0.868279 O\n0.249961 0.530360 0.601374 O\n0.748439 0.889684 0.803293 O\n0.748444 0.307026 0.889685 O\n0.748433 0.803291 0.307013 O\n0.246961 0.101919 0.186448 O\n0.246972 0.711625 0.101925 O\n0.246975 0.186456 0.711627 O\n",
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"formula_full": "Ba1 Ca2 In6 O12",
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"updated_at": "2021-11-28T01:37:26.667000Z",
"spacegroup": 143
},
{
"id": "mp-1198499",
"created_at": "2022-09-04T14:46:16.805020Z",
"structure_string": "Co4 As8 S16 O32 F48\n1.0\n14.011714 0.000000 0.000000\n0.000000 8.819089 0.000000\n0.000000 2.336319 15.165101\nCo As S O F\n4 8 16 32 48\ndirect\n0.813039 0.225588 0.257272 Co\n0.313039 0.774412 0.242728 Co\n0.186961 0.774412 0.742728 Co\n0.686961 0.225588 0.757272 Co\n0.613945 0.410300 0.368378 As\n0.113945 0.589700 0.131622 As\n0.386055 0.589700 0.631622 As\n0.886055 0.410300 0.868378 As\n0.646952 0.036292 0.109272 As\n0.146952 0.963708 0.390728 As\n0.353048 0.963708 0.890728 As\n0.853048 0.036292 0.609272 As\n0.798673 0.575194 0.112631 S\n0.298673 0.424806 0.387369 S\n0.201327 0.424806 0.887369 S\n0.701327 0.575194 0.612631 S\n0.973861 0.374582 0.393072 S\n0.473861 0.625418 0.106928 S\n0.026139 0.625418 0.606928 S\n0.526139 0.374582 0.893072 S\n0.827674 0.846522 0.342889 S\n0.327674 0.153478 0.157111 S\n0.172326 0.153478 0.657111 S\n0.672326 0.846522 0.842889 S\n0.967748 0.091050 0.105390 S\n0.467748 0.908950 0.394610 S\n0.032252 0.908950 0.894610 S\n0.532252 0.091050 0.605390 S\n0.814728 0.442195 0.180248 O\n0.314728 0.557805 0.319752 O\n0.185272 0.557805 0.819752 O\n0.685272 0.442195 0.680248 O\n0.707971 0.586458 0.068154 O\n0.207971 0.413542 0.431846 O\n0.292029 0.413542 0.931846 O\n0.792029 0.586458 0.568154 O\n0.922655 0.286832 0.334190 O\n0.422655 0.713168 0.165810 O\n0.077345 0.713168 0.665810 O\n0.577345 0.286832 0.834190 O\n0.931567 0.516826 0.408400 O\n0.431567 0.483174 0.091600 O\n0.068433 0.483174 0.591600 O\n0.568433 0.516826 0.908400 O\n0.810655 0.011702 0.337583 O\n0.310655 0.988298 0.162417 O\n0.189345 0.988298 0.662417 O\n0.689345 0.011702 0.837583 O\n0.857135 0.792629 0.262996 O\n0.357135 0.207371 0.237004 O\n0.142865 0.207371 0.737004 O\n0.642865 0.792629 0.762996 O\n0.920690 0.157543 0.175755 O\n0.420690 0.842457 0.324245 O\n0.079310 0.842457 0.824245 O\n0.579310 0.157543 0.675755 O\n0.067569 0.124814 0.092195 O\n0.567569 0.875186 0.407805 O\n0.932431 0.875186 0.907805 O\n0.432431 0.124814 0.592195 O\n0.714255 0.286359 0.344820 F\n0.214255 0.713641 0.155180 F\n0.285745 0.713641 0.655180 F\n0.785745 0.286359 0.844820 F\n0.641532 0.361235 0.481867 F\n0.141532 0.638765 0.018133 F\n0.358468 0.638765 0.518133 F\n0.858468 0.361235 0.981867 F\n0.518650 0.526816 0.391265 F\n0.018650 0.473184 0.108735 F\n0.481350 0.473184 0.608735 F\n0.981350 0.526816 0.891265 F\n0.695379 0.563896 0.360584 F\n0.195379 0.436104 0.139416 F\n0.304621 0.436104 0.639416 F\n0.804621 0.563896 0.860584 F\n0.539469 0.247034 0.376888 F\n0.039469 0.752966 0.123112 F\n0.460531 0.752966 0.623112 F\n0.960531 0.247034 0.876888 F\n0.592437 0.449864 0.253703 F\n0.092437 0.550136 0.246297 F\n0.407563 0.550136 0.746297 F\n0.907563 0.449864 0.753703 F\n0.642877 0.200486 0.027908 F\n0.142877 0.799514 0.472092 F\n0.357123 0.799514 0.972092 F\n0.857123 0.200486 0.527908 F\n0.704665 0.157764 0.183284 F\n0.204665 0.842236 0.316716 F\n0.295335 0.842236 0.816716 F\n0.795335 0.157764 0.683284 F\n0.653819 0.881678 0.196660 F\n0.153819 0.118322 0.303340 F\n0.346181 0.118322 0.803340 F\n0.846181 0.881678 0.696660 F\n0.593518 0.921359 0.039047 F\n0.093518 0.078641 0.460953 F\n0.406482 0.078641 0.960953 F\n0.906482 0.921359 0.539047 F\n0.762443 0.992812 0.074349 F\n0.262443 0.007188 0.425651 F\n0.237557 0.007188 0.925651 F\n0.737557 0.992812 0.574349 F\n0.535995 0.088874 0.150131 F\n0.035995 0.911126 0.349869 F\n0.464005 0.911126 0.849869 F\n0.964005 0.088874 0.650131 F\n",
"nsites": 108,
"nelements": 5,
"elements": [
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"As",
"S",
"O",
"F"
],
"chemical_system": "As-Co-F-O-S",
"density": 2.45634756799868,
"density_atomic": 0.05763196917662394,
"volume": 1873.9599139674337,
"volume_molar": 10.449305907879054,
"formula_full": "Co4 As8 S16 O32 F48",
"formula_reduced": "CoAs2S4(O2F3)4",
"formula_anonymous": "AB2C4D8E12",
"energy": -598.09987367,
"energy_per_atom": -5.537961793240741,
"energy_above_hull": null,
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"energy_uncorrected": -547.38787367,
"band_gap": 2.5374000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0146091,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.791000Z",
"spacegroup": 14
},
{
"id": "mp-1110567",
"created_at": "2022-09-04T14:46:16.816682Z",
"structure_string": "Na3 Mo1 F6\n1.0\n6.009087 0.000000 0.000000\n3.004544 5.204022 0.000000\n3.004544 1.734674 4.906399\nNa Mo F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.242314 0.757686 0.242314 F\n0.757686 0.757686 0.242314 F\n0.757686 0.242314 0.757686 F\n0.757686 0.242314 0.242314 F\n0.242314 0.757686 0.757686 F\n0.242314 0.242314 0.757686 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Mo",
"F"
],
"chemical_system": "F-Mo-Na",
"density": 3.018468915773997,
"density_atomic": 0.0651762728120216,
"volume": 153.43006846742432,
"volume_molar": 9.239774691272666,
"formula_full": "Na3 Mo1 F6",
"formula_reduced": "Na3MoF6",
"formula_anonymous": "AB3C6",
"energy": -54.37117005,
"energy_per_atom": -5.437117005,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -48.39717005,
"band_gap": 2.6015,
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"updated_at": "2021-11-28T01:37:31.722000Z",
"spacegroup": 225
},
{
"id": "mp-1028147",
"created_at": "2022-09-04T14:46:17.401654Z",
"structure_string": "Mg14 Zr1 Mn1\n1.0\n6.383671 0.060329 0.000000\n-3.139589 5.437927 0.000000\n0.000000 0.000000 10.136794\nMg Zr Mn\n14 1 1\ndirect\n0.166149 0.333074 0.625000 Mg\n0.167524 0.833761 0.625000 Mg\n0.660161 0.336075 0.125000 Mg\n0.665460 0.331167 0.625000 Mg\n0.660161 0.824085 0.125000 Mg\n0.665460 0.834292 0.625000 Mg\n0.329584 0.166350 0.368397 Mg\n0.329584 0.166350 0.881603 Mg\n0.329584 0.663235 0.368397 Mg\n0.329584 0.663235 0.881603 Mg\n0.843075 0.171538 0.363799 Mg\n0.843075 0.171538 0.886201 Mg\n0.836792 0.668396 0.376129 Mg\n0.836792 0.668396 0.873871 Mg\n0.156588 0.828294 0.125000 Zr\n0.180429 0.340214 0.125000 Mn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"Mn"
],
"chemical_system": "Mg-Mn-Zr",
"density": 2.28298786033905,
"density_atomic": 0.04522226492075508,
"volume": 353.80801974508546,
"volume_molar": 13.316760605761026,
"formula_full": "Mg14 Zr1 Mn1",
"formula_reduced": "Mg14ZrMn",
"formula_anonymous": "ABC14",
"energy": -39.06370172,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:27.409000Z",
"spacegroup": 38
},
{
"id": "mp-1214890",
"created_at": "2022-09-04T14:46:16.608719Z",
"structure_string": "Al2 Co2 O12 F12\n1.0\n-0.320024 0.000000 -5.523564\n-5.075400 -6.117735 0.542010\n-5.075400 6.117735 0.542010\nAl Co O F\n2 2 12 12\ndirect\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.685993 0.456494 0.456494 O\n0.314007 0.543506 0.543506 O\n0.000000 0.851129 0.148871 O\n0.000000 0.148871 0.851129 O\n0.175985 0.853146 0.853146 O\n0.824015 0.146854 0.146854 O\n0.748946 0.886819 0.886819 O\n0.251054 0.113181 0.113181 O\n0.958490 0.530787 0.728643 O\n0.041510 0.469213 0.271357 O\n0.041510 0.271357 0.469213 O\n0.958490 0.728643 0.530787 O\n0.582759 0.519898 0.783791 F\n0.417241 0.480102 0.216209 F\n0.417241 0.216209 0.480102 F\n0.582759 0.783791 0.519898 F\n0.791136 0.594427 0.086385 F\n0.208864 0.405573 0.913615 F\n0.208864 0.913615 0.405573 F\n0.791136 0.086385 0.594427 F\n0.373232 0.713212 0.029648 F\n0.626768 0.286788 0.970352 F\n0.626768 0.970352 0.286788 F\n0.373232 0.029648 0.713212 F\n",
"nsites": 28,
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"elements": [
"Al",
"Co",
"O",
"F"
],
"chemical_system": "Al-Co-F-O",
"density": 2.8473259731442266,
"density_atomic": 0.08112764769555413,
"volume": 345.1351147894114,
"volume_molar": 7.423043723144975,
"formula_full": "Al2 Co2 O12 F12",
"formula_reduced": "AlCo(OF)6",
"formula_anonymous": "ABC6D6",
"energy": -130.24857847,
"energy_per_atom": -4.651734945357143,
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"updated_at": "2021-11-28T01:37:23.685000Z",
"spacegroup": 12
},
{
"id": "mp-1200188",
"created_at": "2022-09-04T14:46:16.609378Z",
"structure_string": "Re4 Ir4 Br24 N20 Cl4\n1.0\n8.378741 0.000000 0.000000\n0.100105 11.430909 0.000000\n0.245663 3.875395 15.640261\nRe Ir Br N Cl\n4 4 24 20 4\ndirect\n0.757895 0.216014 0.858639 Re\n0.242105 0.783986 0.141361 Re\n0.754430 0.198950 0.363083 Re\n0.245570 0.801050 0.636917 Re\n0.731305 0.728903 0.865383 Ir\n0.268695 0.271097 0.134617 Ir\n0.729650 0.716664 0.381150 Ir\n0.270350 0.283336 0.618850 Ir\n0.752559 0.021905 0.972671 Br\n0.247441 0.978095 0.027329 Br\n0.775115 0.333010 0.964497 Br\n0.224885 0.666990 0.035503 Br\n0.466885 0.223787 0.862609 Br\n0.533115 0.776213 0.137391 Br\n0.743199 0.090765 0.752327 Br\n0.256801 0.909235 0.247673 Br\n0.048408 0.202917 0.850243 Br\n0.951592 0.797083 0.149757 Br\n0.759927 0.399365 0.741606 Br\n0.240073 0.600635 0.258394 Br\n0.973105 0.338334 0.361464 Br\n0.026895 0.661666 0.638536 Br\n0.738790 0.155294 0.518564 Br\n0.261210 0.844706 0.481436 Br\n0.551308 0.355644 0.352947 Br\n0.448692 0.644356 0.647053 Br\n0.770527 0.244068 0.203878 Br\n0.229473 0.755932 0.796122 Br\n0.950951 0.033232 0.370635 Br\n0.049049 0.966768 0.629365 Br\n0.543635 0.049667 0.360695 Br\n0.456365 0.950333 0.639305 Br\n0.717362 0.792052 0.757098 N\n0.282638 0.207948 0.242902 N\n0.540486 0.772849 0.917668 N\n0.459514 0.227151 0.082332 N\n0.630980 0.568159 0.876016 N\n0.369020 0.431841 0.123984 N\n0.935983 0.624596 0.862494 N\n0.064017 0.375404 0.137506 N\n0.869134 0.827444 0.909439 N\n0.130866 0.172556 0.090561 N\n0.756206 0.855129 0.308301 N\n0.243794 0.144871 0.691699 N\n0.755780 0.601577 0.317080 N\n0.244220 0.398423 0.682920 N\n0.511538 0.702569 0.406416 N\n0.488462 0.297431 0.593584 N\n0.767524 0.762618 0.490546 N\n0.232476 0.237382 0.509454 N\n0.977125 0.671060 0.403851 N\n0.022875 0.328940 0.596149 N\n0.772773 0.615516 0.026627 Cl\n0.227227 0.384484 0.973373 Cl\n0.730978 0.515278 0.498148 Cl\n0.269022 0.484722 0.501852 Cl\n",
"nsites": 56,
"nelements": 5,
"elements": [
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"Ir",
"Br",
"N",
"Cl"
],
"chemical_system": "Br-Cl-Ir-N-Re",
"density": 4.2715222540768885,
"density_atomic": 0.037383890637549363,
"volume": 1497.9714268624605,
"volume_molar": 16.108919262542468,
"formula_full": "Re4 Ir4 Br24 N20 Cl4",
"formula_reduced": "ReIrBr6N5Cl",
"formula_anonymous": "ABCD5E6",
"energy": -242.90291673,
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"energy_uncorrected": -233.22691673,
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"updated_at": "2021-11-28T01:37:31.811000Z",
"spacegroup": 2
},
{
"id": "mp-626552",
"created_at": "2022-09-04T14:46:16.610589Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.263189 0.000000 0.000000\n0.030738 6.264248 0.000000\n0.058172 0.018441 10.790843\nCa H O\n2 32 20\ndirect\n0.988712 0.993623 0.761624 Ca\n0.989066 0.990486 0.259566 Ca\n0.262760 0.657801 0.639695 H\n0.031541 0.565586 0.630363 H\n0.751770 0.386077 0.654022 H\n0.880571 0.307192 0.536773 H\n0.627358 0.759758 0.645323 H\n0.684141 0.893858 0.509456 H\n0.294170 0.130061 0.543066 H\n0.461243 0.039774 0.638312 H\n0.755145 0.632784 0.143316 H\n0.890385 0.687822 0.006622 H\n0.130998 0.300306 0.042346 H\n0.036601 0.465877 0.137582 H\n0.385983 0.748265 0.155450 H\n0.310406 0.875602 0.036689 H\n0.561222 0.031542 0.134148 H\n0.643664 0.265785 0.150843 H\n0.955191 0.449083 0.366747 H\n0.714585 0.371734 0.362247 H\n0.260762 0.606742 0.356859 H\n0.106654 0.701960 0.460865 H\n0.445256 0.014330 0.384478 H\n0.363441 0.251236 0.364320 H\n0.626181 0.743929 0.373241 H\n0.017818 0.449082 0.883723 H\n0.254784 0.368278 0.862235 H\n0.744898 0.627742 0.869322 H\n0.608155 0.271125 0.858856 H\n0.698413 0.123757 0.967893 H\n0.375327 0.721034 0.858198 H\n0.449939 0.962509 0.869149 H\n0.415681 0.348035 0.665244 H\n0.343769 0.416254 0.168525 H\n0.114609 0.701807 0.619945 O\n0.894801 0.331314 0.628496 O\n0.676890 0.902612 0.621688 O\n0.324229 0.131581 0.634887 O\n0.897212 0.682676 0.118900 O\n0.128737 0.329299 0.134523 O\n0.331397 0.890322 0.128635 O\n0.693938 0.121146 0.126458 O\n0.865037 0.318366 0.378181 O\n0.112250 0.670977 0.370443 O\n0.308442 0.105479 0.387713 O\n0.676493 0.888786 0.393260 O\n0.110034 0.313223 0.887877 O\n0.888927 0.678777 0.890576 O\n0.672441 0.124476 0.876679 O\n0.320474 0.870167 0.877923 O\n0.493164 0.490303 0.687541 O\n0.487095 0.491060 0.192615 O\n0.481310 0.483454 0.330194 O\n0.484165 0.489605 0.825140 O\n",
"nsites": 54,
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"elements": [
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],
"chemical_system": "Ca-H-O",
"density": 1.6959499059307217,
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