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{
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{
"id": "mp-1184479",
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"structure_string": "Gd3 In1\n1.0\n4.892010 0.000000 0.000000\n0.000000 4.892010 0.000000\n0.000000 0.000000 4.892010\nGd In\n3 1\ndirect\n0.500000 0.000000 0.500000 Gd\n0.000000 0.500000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.000000 0.000000 0.000000 In\n",
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"formula_full": "Gd3 In1",
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{
"id": "mp-772500",
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"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.849405 0.000000 0.000000\n-0.052055 8.847814 0.000000\n-0.025667 -0.131013 10.230288\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.246501 0.917058 0.879039 Na\n0.999686 0.743130 0.622914 Na\n0.500033 0.742605 0.622610 Na\n0.999744 0.742877 0.126281 Na\n0.500409 0.742847 0.125769 Na\n0.501682 0.255724 0.874814 Na\n0.499722 0.257053 0.376714 Na\n0.000834 0.256215 0.376081 Na\n0.249818 0.915580 0.377047 Li\n0.980371 0.270817 0.883114 Li\n0.756485 0.088662 0.625070 Li\n0.753439 0.090384 0.124421 Li\n0.748789 0.638233 0.886521 Mn\n0.750491 0.638961 0.388090 Mn\n0.248067 0.356786 0.613364 Mn\n0.246919 0.357452 0.109944 Mn\n0.244374 0.585791 0.851708 P\n0.250286 0.595308 0.352458 P\n0.753858 0.401776 0.648446 P\n0.749237 0.404581 0.145135 P\n0.758357 0.953708 0.868147 C\n0.750221 0.947881 0.366051 C\n0.249189 0.052446 0.628760 C\n0.249358 0.058104 0.138139 C\n0.251245 0.909467 0.649220 O\n0.251218 0.914025 0.155868 O\n0.750712 0.909563 0.989191 O\n0.751211 0.905988 0.488065 O\n0.748345 0.853207 0.773213 O\n0.751035 0.845940 0.272507 O\n0.065500 0.682570 0.893252 O\n0.431162 0.673332 0.896489 O\n0.069532 0.691731 0.391751 O\n0.432508 0.692131 0.391495 O\n0.248029 0.570488 0.699622 O\n0.749663 0.562455 0.587725 O\n0.249124 0.570101 0.200791 O\n0.749840 0.564356 0.083961 O\n0.232519 0.423167 0.908309 O\n0.766057 0.422337 0.800815 O\n0.250866 0.437368 0.416542 O\n0.754226 0.427554 0.296842 O\n0.569036 0.307098 0.612259 O\n0.930745 0.306558 0.602362 O\n0.566006 0.309317 0.106777 O\n0.927144 0.307654 0.100451 O\n0.247093 0.147499 0.727845 O\n0.246893 0.149452 0.238836 O\n0.249288 0.103383 0.509597 O\n0.249644 0.115378 0.021239 O\n0.774841 0.095249 0.839356 O\n0.748646 0.088653 0.334985 O\n",
"nsites": 52,
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"elements": [
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"Li",
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"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8159306121578678,
"density_atomic": 0.08387386435402637,
"volume": 619.9785880916519,
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"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -375.40261456,
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"energy_uncorrected": -349.49461456,
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"updated_at": "2021-11-28T01:34:34.984000Z",
"spacegroup": 1
},
{
"id": "mp-1093872",
"created_at": "2022-09-04T14:39:07.746326Z",
"structure_string": "Mn2 Si1 W1\n1.0\n-5.082613 5.170883 7.312711\n5.082613 -5.170883 7.312711\n5.082613 5.170883 -7.312711\nMn Si W\n2 1 1\ndirect\n0.000000 0.227464 0.227464 Mn\n0.000000 0.772536 0.772536 Mn\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Si",
"W"
],
"chemical_system": "Mn-Si-W",
"density": 0.6950997418291321,
"density_atomic": 0.005203191803969995,
"volume": 768.7588985184116,
"volume_molar": 115.73935743451075,
"formula_full": "Mn2 Si1 W1",
"formula_reduced": "Mn2SiW",
"formula_anonymous": "ABC2",
"energy": -22.6902931,
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"updated_at": "2021-11-28T01:34:32.612000Z",
"spacegroup": 71
},
{
"id": "mp-1216383",
"created_at": "2022-09-04T14:39:08.269326Z",
"structure_string": "V1 Cr1 C2\n1.0\n4.813826 -1.460632 0.000000\n4.813826 1.460632 0.000000\n4.370635 0.000000 2.490767\nV Cr C\n1 1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Cr\n0.248759 0.248759 0.248759 C\n0.751241 0.751241 0.751241 C\n",
"nsites": 4,
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"elements": [
"V",
"Cr",
"C"
],
"chemical_system": "C-Cr-V",
"density": 6.0189161382308605,
"density_atomic": 0.11419989199533066,
"volume": 35.02630282840854,
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"formula_full": "V1 Cr1 C2",
"formula_reduced": "VCrC2",
"formula_anonymous": "ABC2",
"energy": -37.60498569,
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"updated_at": "2021-11-28T01:34:23.634000Z",
"spacegroup": 166
},
{
"id": "mp-567910",
"created_at": "2022-09-04T14:39:08.287975Z",
"structure_string": "Cd4 Hg24 As16 Br24\n1.0\n12.702590 0.000000 0.000000\n0.000000 12.702590 0.000000\n0.000000 0.000000 12.702590\nCd Hg As Br\n4 24 16 24\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.714215 0.717806 0.475993 Hg\n0.217806 0.024007 0.285785 Hg\n0.975993 0.714215 0.782194 Hg\n0.785785 0.282194 0.975993 Hg\n0.524007 0.285785 0.282194 Hg\n0.782194 0.975993 0.714215 Hg\n0.024007 0.214215 0.717806 Hg\n0.475993 0.785785 0.217806 Hg\n0.217806 0.475993 0.785785 Hg\n0.475993 0.714215 0.717806 Hg\n0.785785 0.217806 0.475993 Hg\n0.285785 0.282194 0.524007 Hg\n0.024007 0.285785 0.217806 Hg\n0.975993 0.785785 0.282194 Hg\n0.782194 0.524007 0.214215 Hg\n0.282194 0.524007 0.285785 Hg\n0.285785 0.217806 0.024007 Hg\n0.282194 0.975993 0.785785 Hg\n0.524007 0.214215 0.782194 Hg\n0.214215 0.717806 0.024007 Hg\n0.717806 0.475993 0.714215 Hg\n0.714215 0.782194 0.975993 Hg\n0.214215 0.782194 0.524007 Hg\n0.717806 0.024007 0.214215 Hg\n0.829089 0.170911 0.670911 As\n0.782698 0.717302 0.282698 As\n0.829089 0.329089 0.170911 As\n0.170911 0.670911 0.829089 As\n0.329089 0.170911 0.829089 As\n0.329089 0.329089 0.329089 As\n0.217302 0.282698 0.717302 As\n0.717302 0.217302 0.282698 As\n0.170911 0.829089 0.329089 As\n0.670911 0.829089 0.170911 As\n0.782698 0.782698 0.782698 As\n0.217302 0.217302 0.217302 As\n0.282698 0.782698 0.717302 As\n0.717302 0.282698 0.782698 As\n0.670911 0.670911 0.670911 As\n0.282698 0.717302 0.217302 As\n0.031742 0.217815 0.962188 Br\n0.782185 0.462188 0.468258 Br\n0.968258 0.782185 0.037812 Br\n0.531742 0.282185 0.037812 Br\n0.968258 0.717815 0.537812 Br\n0.282185 0.462188 0.031742 Br\n0.037812 0.531742 0.282185 Br\n0.462188 0.031742 0.282185 Br\n0.782185 0.037812 0.968258 Br\n0.537812 0.531742 0.217815 Br\n0.717815 0.962188 0.468258 Br\n0.217815 0.962188 0.031742 Br\n0.462188 0.468258 0.782185 Br\n0.282185 0.037812 0.531742 Br\n0.962188 0.031742 0.217815 Br\n0.031742 0.282185 0.462188 Br\n0.537812 0.968258 0.717815 Br\n0.717815 0.537812 0.968258 Br\n0.217815 0.537812 0.531742 Br\n0.531742 0.217815 0.537812 Br\n0.962188 0.468258 0.717815 Br\n0.037812 0.968258 0.782185 Br\n0.468258 0.782185 0.462188 Br\n0.468258 0.717815 0.962188 Br\n",
"nsites": 68,
"nelements": 4,
"elements": [
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"Hg",
"As",
"Br"
],
"chemical_system": "As-Br-Cd-Hg",
"density": 6.7893625771133435,
"density_atomic": 0.03317661482909765,
"volume": 2049.636478895984,
"volume_molar": 18.15176379815057,
"formula_full": "Cd4 Hg24 As16 Br24",
"formula_reduced": "CdHg6(As2Br3)2",
"formula_anonymous": "AB4C6D6",
"energy": -163.00282608,
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"energy_uncorrected": -150.18682608,
"band_gap": 1.3414,
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"total_magnetization": 6.2e-06,
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"updated_at": "2021-11-28T01:34:41.511000Z",
"spacegroup": 205
},
{
"id": "mp-1221083",
"created_at": "2022-09-04T14:39:08.304464Z",
"structure_string": "Na2 Nb2 W2 O12\n1.0\n-3.706321 3.719976 5.252197\n3.706321 -3.719976 5.252197\n3.706321 3.719976 -5.252197\nNa Nb W O\n2 2 2 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.317053 0.065558 0.624368 O\n0.317053 0.692685 0.251495 O\n0.306544 0.056544 0.250000 O\n0.941190 0.692685 0.875632 O\n0.941190 0.065558 0.248505 O\n0.928965 0.678965 0.250000 O\n0.682947 0.934442 0.375632 O\n0.682947 0.307315 0.748505 O\n0.693456 0.943456 0.750000 O\n0.058810 0.307315 0.124368 O\n0.058810 0.934442 0.751495 O\n0.071035 0.321035 0.750000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Nb",
"W",
"O"
],
"chemical_system": "Na-Nb-O-W",
"density": 4.537291681688614,
"density_atomic": 0.06214244522447373,
"volume": 289.65709242659494,
"volume_molar": 9.690865459584913,
"formula_full": "Na2 Nb2 W2 O12",
"formula_reduced": "NaNbWO6",
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"updated_at": "2021-11-28T01:34:28.269000Z",
"spacegroup": 74
},
{
"id": "mp-1200080",
"created_at": "2022-09-04T14:39:08.306277Z",
"structure_string": "Pr6 Rh8 Pb26\n1.0\n10.190965 0.000000 0.000000\n0.000000 10.190965 0.000000\n0.000000 0.000000 10.190965\nPr Rh Pb\n6 8 26\ndirect\n0.000000 0.500000 0.750000 Pr\n0.500000 0.250000 0.000000 Pr\n0.750000 0.000000 0.500000 Pr\n0.000000 0.500000 0.250000 Pr\n0.500000 0.750000 0.000000 Pr\n0.250000 0.000000 0.500000 Pr\n0.750000 0.250000 0.750000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.750000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.250000 0.750000 0.750000 Rh\n0.750000 0.250000 0.250000 Rh\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.806369 0.345025 0.500000 Pb\n0.654975 0.500000 0.806369 Pb\n0.500000 0.193631 0.654975 Pb\n0.193631 0.654975 0.500000 Pb\n0.345025 0.500000 0.193631 Pb\n0.500000 0.806369 0.345025 Pb\n0.806369 0.654975 0.500000 Pb\n0.654975 0.500000 0.193631 Pb\n0.193631 0.345025 0.500000 Pb\n0.345025 0.500000 0.806369 Pb\n0.500000 0.806369 0.654975 Pb\n0.500000 0.193631 0.345025 Pb\n0.306369 0.000000 0.845025 Pb\n0.154975 0.306369 0.000000 Pb\n0.000000 0.154975 0.693631 Pb\n0.693631 0.000000 0.154975 Pb\n0.845025 0.693631 0.000000 Pb\n0.000000 0.845025 0.306369 Pb\n0.306369 0.000000 0.154975 Pb\n0.154975 0.693631 0.000000 Pb\n0.693631 0.000000 0.845025 Pb\n0.845025 0.306369 0.000000 Pb\n0.000000 0.154975 0.306369 Pb\n0.000000 0.845025 0.693631 Pb\n",
"nsites": 40,
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"elements": [
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"Rh",
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],
"chemical_system": "Pb-Pr-Rh",
"density": 11.070187143888582,
"density_atomic": 0.03779323441148243,
"volume": 1058.390492977947,
"volume_molar": 15.934441319397472,
"formula_full": "Pr6 Rh8 Pb26",
"formula_reduced": "Pr3Rh4Pb13",
"formula_anonymous": "A3B4C13",
"energy": -195.70433256,
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"updated_at": "2021-11-28T01:34:32.953000Z",
"spacegroup": 223
},
{
"id": "mp-759320",
"created_at": "2022-09-04T14:39:08.654388Z",
"structure_string": "Li9 Mn9 P12 O48\n1.0\n8.101257 0.000000 0.000000\n-0.003598 9.068907 0.000000\n-0.023082 -1.072805 13.380986\nLi Mn P O\n9 9 12 48\ndirect\n0.514754 0.342610 0.833894 Li\n0.484906 0.992193 0.498056 Li\n0.853877 0.442504 0.826600 Li\n0.352437 0.055272 0.175091 Li\n0.996014 0.820652 0.839689 Li\n0.008703 0.513449 0.498089 Li\n0.016716 0.156525 0.166371 Li\n0.147656 0.892266 0.505755 Li\n0.493034 0.681830 0.163051 Li\n0.144170 0.224163 0.831978 Mn\n0.857179 0.107948 0.501858 Mn\n0.348073 0.714532 0.844295 Mn\n0.350796 0.388800 0.499127 Mn\n0.644908 0.941727 0.835999 Mn\n0.645454 0.614641 0.496161 Mn\n0.641015 0.272921 0.168742 Mn\n0.152118 0.555903 0.171276 Mn\n0.849896 0.786832 0.155496 Mn\n0.803960 0.145962 0.945555 P\n0.302746 0.023457 0.719599 P\n0.701673 0.635165 0.944337 P\n0.698328 0.309276 0.613547 P\n0.202902 0.518952 0.721585 P\n0.193927 0.187171 0.385870 P\n0.797625 0.814794 0.612549 P\n0.801146 0.476118 0.277846 P\n0.298033 0.697171 0.388940 P\n0.302855 0.354648 0.054740 P\n0.703860 0.980625 0.279124 P\n0.200182 0.864221 0.055863 P\n0.132442 0.015875 0.775909 O\n0.633164 0.150782 0.889208 O\n0.933128 0.244417 0.898185 O\n0.292875 0.316583 0.942884 O\n0.343523 0.191693 0.750777 O\n0.636594 0.478802 0.927123 O\n0.656748 0.141610 0.582566 O\n0.703032 0.349744 0.723536 O\n0.082771 0.413147 0.768772 O\n0.710167 0.013954 0.391857 O\n0.067239 0.088592 0.436660 O\n0.378681 0.518058 0.772409 O\n0.864442 0.655631 0.891610 O\n0.366060 0.183380 0.442248 O\n0.867971 0.317669 0.556822 O\n0.569186 0.748450 0.898917 O\n0.204974 0.815046 0.941269 O\n0.570689 0.410764 0.560615 O\n0.208726 0.486098 0.608394 O\n0.582436 0.085844 0.231353 O\n0.156047 0.684620 0.753127 O\n0.202702 0.151012 0.275332 O\n0.154984 0.356650 0.416999 O\n0.136226 0.021130 0.072234 O\n0.841510 0.976338 0.918292 O\n0.841629 0.647412 0.581707 O\n0.789905 0.848496 0.725321 O\n0.842176 0.308350 0.251180 O\n0.429745 0.921744 0.771789 O\n0.790761 0.515540 0.390073 O\n0.429672 0.583519 0.436003 O\n0.791893 0.185822 0.057058 O\n0.431095 0.253648 0.101738 O\n0.134121 0.676626 0.440735 O\n0.622548 0.815417 0.560142 O\n0.131187 0.350209 0.109234 O\n0.631732 0.484320 0.222352 O\n0.918872 0.918755 0.565107 O\n0.297709 0.984428 0.609387 O\n0.931178 0.577828 0.231630 O\n0.296864 0.645294 0.275411 O\n0.362854 0.853225 0.407695 O\n0.343821 0.522780 0.084112 O\n0.658931 0.814443 0.246899 O\n0.706604 0.684697 0.058530 O\n0.068923 0.751276 0.101086 O\n0.364237 0.844385 0.107689 O\n0.878280 0.983570 0.226936 O\n",
"nsites": 78,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8656611114524724,
"density_atomic": 0.07934126643520872,
"volume": 983.0949706820722,
"volume_molar": 7.590174735763478,
"formula_full": "Li9 Mn9 P12 O48",
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