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"results": [
{
"id": "mp-18191",
"created_at": "2022-09-04T14:41:47.937199Z",
"structure_string": "Tl6 Te3 O18\n1.0\n4.641915 -8.040033 0.000000\n4.641915 8.040033 0.000000\n0.000000 0.000000 5.090608\nTl Te O\n6 3 18\ndirect\n0.711828 0.711828 0.500000 Tl\n0.000000 0.288172 0.500000 Tl\n0.288172 0.000000 0.500000 Tl\n0.374446 0.374446 0.000000 Tl\n0.000000 0.625554 0.000000 Tl\n0.625554 0.000000 0.000000 Tl\n0.666667 0.333333 0.485474 Te\n0.333333 0.666667 0.514526 Te\n0.000000 0.000000 0.000000 Te\n0.756935 0.222706 0.704492 O\n0.777294 0.534228 0.704492 O\n0.465772 0.243065 0.704492 O\n0.534228 0.777294 0.295508 O\n0.243065 0.465772 0.295508 O\n0.222706 0.756935 0.295508 O\n0.597031 0.462004 0.264705 O\n0.537996 0.135027 0.264705 O\n0.864973 0.402969 0.264705 O\n0.079657 0.879853 0.783727 O\n0.120147 0.199804 0.783727 O\n0.800196 0.920343 0.783727 O\n0.199804 0.120147 0.216273 O\n0.920343 0.800196 0.216273 O\n0.879853 0.079657 0.216273 O\n0.462004 0.597031 0.735295 O\n0.402969 0.864973 0.735295 O\n0.135027 0.537996 0.735295 O\n",
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{
"id": "mp-558847",
"created_at": "2022-09-04T14:41:47.937618Z",
"structure_string": "Al4 S4 Br12 N4\n1.0\n10.842196 0.000000 0.000000\n0.000000 7.552753 0.000000\n0.000000 3.904052 9.449703\nAl S Br N\n4 4 12 4\ndirect\n0.376572 0.725752 0.657940 Al\n0.623428 0.274248 0.342060 Al\n0.876572 0.274248 0.842060 Al\n0.123428 0.725752 0.157940 Al\n0.971996 0.637972 0.891190 S\n0.028004 0.362028 0.108810 S\n0.471996 0.362028 0.608810 S\n0.528004 0.637972 0.391190 S\n0.478987 0.086005 0.291067 Br\n0.021013 0.086005 0.791067 Br\n0.345861 0.436230 0.847303 Br\n0.521013 0.913995 0.708933 Br\n0.978987 0.913995 0.208933 Br\n0.802271 0.133324 0.445997 Br\n0.845861 0.563770 0.652697 Br\n0.302271 0.866676 0.054003 Br\n0.654139 0.563770 0.152697 Br\n0.154139 0.436230 0.347303 Br\n0.197729 0.866676 0.554003 Br\n0.697729 0.133324 0.945997 Br\n0.541706 0.401150 0.454038 N\n0.958294 0.401150 0.954038 N\n0.041706 0.598850 0.045962 N\n0.458294 0.598850 0.545962 N\n",
"nsites": 24,
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"elements": [
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"N"
],
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"density": 2.6846450420521317,
"density_atomic": 0.031014911526285837,
"volume": 773.821327191582,
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"formula_full": "Al4 S4 Br12 N4",
"formula_reduced": "AlSBr3N",
"formula_anonymous": "ABCD3",
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"updated_at": "2021-11-28T01:35:25.953000Z",
"spacegroup": 14
},
{
"id": "mp-1098541",
"created_at": "2022-09-04T14:41:47.966018Z",
"structure_string": "Cs1 Mg30 B1 O32\n1.0\n8.599239 0.000000 0.000000\n0.000000 8.599239 0.000000\n0.000000 0.000000 8.712136\nCs Mg B O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256715 0.256715 0.000000 Mg\n0.256715 0.743285 0.000000 Mg\n0.743285 0.256715 0.000000 Mg\n0.743285 0.743285 0.000000 Mg\n0.249991 0.249991 0.500000 Mg\n0.249991 0.750009 0.500000 Mg\n0.750009 0.249991 0.500000 Mg\n0.750009 0.750009 0.500000 Mg\n0.000000 0.254113 0.255449 Mg\n0.000000 0.745887 0.255449 Mg\n0.500000 0.255332 0.251930 Mg\n0.500000 0.744668 0.251930 Mg\n0.000000 0.254113 0.744551 Mg\n0.000000 0.745887 0.744551 Mg\n0.500000 0.255332 0.748070 Mg\n0.500000 0.744668 0.748070 Mg\n0.254113 0.000000 0.255449 Mg\n0.255332 0.500000 0.251930 Mg\n0.745887 0.000000 0.255449 Mg\n0.744668 0.500000 0.251930 Mg\n0.254113 0.000000 0.744551 Mg\n0.255332 0.500000 0.748070 Mg\n0.745887 0.000000 0.744551 Mg\n0.744668 0.500000 0.748070 Mg\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.284994 O\n0.000000 0.500000 0.251743 O\n0.500000 0.000000 0.251743 O\n0.500000 0.500000 0.256560 O\n0.000000 0.000000 0.715006 O\n0.000000 0.500000 0.748257 O\n0.500000 0.000000 0.748257 O\n0.500000 0.500000 0.743440 O\n0.250575 0.250575 0.247535 O\n0.250575 0.749425 0.247535 O\n0.749425 0.250575 0.247535 O\n0.749425 0.749425 0.247535 O\n0.250575 0.250575 0.752465 O\n0.250575 0.749425 0.752465 O\n0.749425 0.250575 0.752465 O\n0.749425 0.749425 0.752465 O\n0.000000 0.287428 0.000000 O\n0.000000 0.712572 0.000000 O\n0.500000 0.299595 0.000000 O\n0.500000 0.700405 0.000000 O\n0.000000 0.257762 0.500000 O\n0.000000 0.742238 0.500000 O\n0.500000 0.251758 0.500000 O\n0.500000 0.748242 0.500000 O\n0.287428 0.000000 0.000000 O\n0.299595 0.500000 0.000000 O\n0.712572 0.000000 0.000000 O\n0.700405 0.500000 0.000000 O\n0.257762 0.000000 0.500000 O\n0.251758 0.500000 0.500000 O\n0.742238 0.000000 0.500000 O\n0.748242 0.500000 0.500000 O\n",
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"density": 3.569490953488879,
"density_atomic": 0.09934254656960499,
"volume": 644.2355487148499,
"volume_molar": 6.061995557744787,
"formula_full": "Cs1 Mg30 B1 O32",
"formula_reduced": "CsMg30BO32",
"formula_anonymous": "ABC30D32",
"energy": -394.21003507,
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"updated_at": "2021-11-28T01:35:38.497000Z",
"spacegroup": 123
},
{
"id": "mp-29930",
"created_at": "2022-09-04T14:41:48.472508Z",
"structure_string": "Na5 Li1 N2\n1.0\n4.429271 0.000000 0.000000\n0.000000 4.400267 0.000000\n0.000000 0.000650 7.672752\nNa Li N\n5 1 2\ndirect\n0.500000 0.394826 0.044142 Na\n0.000000 0.592925 0.881945 Na\n0.500000 0.591395 0.372126 Na\n0.000000 0.419179 0.543282 Na\n0.500000 0.001611 0.706005 Na\n0.000000 0.998592 0.212706 Li\n0.500000 0.501814 0.711640 N\n0.000000 0.496658 0.211153 N\n",
"nsites": 8,
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"elements": [
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],
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"density": 1.66455324715638,
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"volume": 149.54174477903047,
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"formula_full": "Na5 Li1 N2",
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"updated_at": "2021-11-28T01:35:27.948000Z",
"spacegroup": 6
},
{
"id": "mp-128",
"created_at": "2022-09-04T14:41:48.483009Z",
"structure_string": "Ge8\n1.0\n3.511326 -5.012402 0.000000\n3.511326 5.012402 0.000000\n-3.643856 0.000000 4.916898\nGe\n8\ndirect\n0.285519 0.285519 0.285519 Ge\n0.714481 0.714481 0.714481 Ge\n0.973070 0.469947 0.278233 Ge\n0.469947 0.278233 0.973070 Ge\n0.278233 0.973070 0.469947 Ge\n0.026930 0.530053 0.721767 Ge\n0.530053 0.721767 0.026930 Ge\n0.721767 0.026930 0.530053 Ge\n",
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"energy": -35.80346761,
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{
"id": "mp-605691",
"created_at": "2022-09-04T14:41:48.484998Z",
"structure_string": "La4 P6 H14 O22\n1.0\n8.149453 0.000000 0.000000\n2.715032 8.410632 0.000000\n3.714036 3.396278 8.219599\nLa P H O\n4 6 14 22\ndirect\n0.402643 0.441812 0.352168 La\n0.162517 0.758635 0.002378 La\n0.837483 0.241365 0.997622 La\n0.597357 0.558188 0.647832 La\n0.016153 0.172476 0.655069 P\n0.983847 0.827524 0.344931 P\n0.833801 0.469479 0.259549 P\n0.166199 0.530521 0.740451 P\n0.605853 0.706860 0.900903 P\n0.394147 0.293140 0.099097 P\n0.672370 0.113753 0.474448 H\n0.474986 0.078640 0.569317 H\n0.716039 0.827368 0.853386 H\n0.628006 0.956782 0.206913 H\n0.947443 0.092302 0.595720 H\n0.327630 0.886247 0.525552 H\n0.422575 0.135448 0.868294 H\n0.525014 0.921360 0.430683 H\n0.032919 0.626911 0.661259 H\n0.967081 0.373089 0.338741 H\n0.577425 0.864552 0.131706 H\n0.283961 0.172632 0.146614 H\n0.052557 0.907698 0.404280 H\n0.371994 0.043218 0.793087 H\n0.479010 0.779528 0.790633 O\n0.960619 0.962367 0.178005 O\n0.219862 0.651583 0.785545 O\n0.909639 0.625239 0.115865 O\n0.335056 0.478542 0.613825 O\n0.494016 0.671654 0.079456 O\n0.806070 0.774432 0.470848 O\n0.641645 0.956718 0.102569 O\n0.442759 0.843103 0.462318 O\n0.358355 0.043282 0.897431 O\n0.780138 0.348417 0.214455 O\n0.557241 0.156897 0.537682 O\n0.272223 0.451598 0.132995 O\n0.131892 0.678043 0.313292 O\n0.727777 0.548402 0.867005 O\n0.505984 0.328346 0.920544 O\n0.520990 0.220472 0.209367 O\n0.090361 0.374761 0.884135 O\n0.664944 0.521458 0.386175 O\n0.868108 0.321957 0.686708 O\n0.039381 0.037633 0.821995 O\n0.193930 0.225568 0.529152 O\n",
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"formula_full": "La4 P6 H14 O22",
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{
"id": "mp-1105501",
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"structure_string": "Dy12 Rh4\n1.0\n0.000000 0.000000 6.255324\n7.140850 0.000000 0.000000\n0.000000 9.532853 0.000000\nDy Rh\n12 4\ndirect\n0.330511 0.677793 0.062849 Dy\n0.169489 0.177793 0.437151 Dy\n0.669489 0.322207 0.562849 Dy\n0.830511 0.822207 0.937151 Dy\n0.669489 0.322207 0.937151 Dy\n0.830511 0.822207 0.562849 Dy\n0.330511 0.677793 0.437151 Dy\n0.169489 0.177793 0.062849 Dy\n0.866459 0.531229 0.250000 Dy\n0.633541 0.031229 0.250000 Dy\n0.133541 0.468771 0.750000 Dy\n0.366459 0.968771 0.750000 Dy\n0.061012 0.882411 0.250000 Rh\n0.438988 0.382411 0.250000 Rh\n0.938988 0.117589 0.750000 Rh\n0.561012 0.617589 0.750000 Rh\n",
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"density": 9.209517289704213,
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"formula_full": "Dy12 Rh4",
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"spacegroup": 62
},
{
"id": "mp-756018",
"created_at": "2022-09-04T14:41:48.502157Z",
"structure_string": "Ba3 Mg3 O6\n1.0\n2.987720 -5.174884 0.000000\n2.987720 5.174884 0.000000\n0.000000 0.000000 6.838510\nBa Mg O\n3 3 6\ndirect\n0.000000 0.653650 0.166667 Ba\n0.346350 0.346350 0.500000 Ba\n0.653650 0.000000 0.833333 Ba\n0.000000 0.574765 0.666667 Mg\n0.425235 0.425235 0.000000 Mg\n0.574765 0.000000 0.333333 Mg\n0.297598 0.869018 0.540124 O\n0.130982 0.428580 0.873457 O\n0.571420 0.702402 0.206791 O\n0.428580 0.130982 0.126543 O\n0.702402 0.571420 0.793209 O\n0.869018 0.297598 0.459876 O\n",
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"formula_full": "Ba3 Mg3 O6",
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{
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"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n5.070518 0.000000 0.000000\n0.000000 8.182561 0.000000\n0.000000 0.000000 10.113106\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.753912 0.133530 0.650218 Li\n0.253912 0.866470 0.349782 Li\n0.253912 0.633530 0.849782 Li\n0.753912 0.366470 0.150218 Li\n0.750942 0.548909 0.674488 Al\n0.250942 0.451091 0.325512 Al\n0.250942 0.048909 0.825512 Al\n0.750942 0.951091 0.174488 Al\n0.752200 0.846804 0.866713 Si\n0.252200 0.153196 0.133287 Si\n0.252200 0.346804 0.633287 Si\n0.752200 0.653196 0.366713 Si\n0.054836 0.697441 0.055260 H\n0.554836 0.302559 0.944740 H\n0.554836 0.197441 0.444740 H\n0.054836 0.802559 0.555260 H\n0.344970 0.666183 0.102211 H\n0.844970 0.333817 0.897789 H\n0.844970 0.166183 0.397789 H\n0.344970 0.833817 0.602211 H\n0.797262 0.660331 0.526872 O\n0.297262 0.339669 0.473128 O\n0.297262 0.160331 0.973128 O\n0.797262 0.839669 0.026872 O\n0.869105 0.677958 0.801535 O\n0.369105 0.322042 0.198465 O\n0.369105 0.177958 0.698465 O\n0.869105 0.822042 0.301535 O\n0.411338 0.504747 0.695870 O\n0.911338 0.495253 0.304130 O\n0.911338 0.004747 0.804130 O\n0.411338 0.995253 0.195870 O\n0.937692 0.363902 0.672717 O\n0.437692 0.636098 0.327283 O\n0.437692 0.863902 0.827283 O\n0.937692 0.136098 0.172717 O\n0.208644 0.622571 0.043761 O\n0.708644 0.377429 0.956239 O\n0.708644 0.122571 0.456239 O\n0.208644 0.877429 0.543761 O\n",
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"formula_full": "Li4 Al4 Si4 H8 O20",
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}