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{
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"results": [
{
"id": "mp-1233700",
"created_at": "2022-09-04T14:39:38.589288Z",
"structure_string": "Mg1 Ti2 Zn2 P2 O10\n1.0\n3.728222 0.077699 4.309661\n-3.215305 6.788342 0.103685\n0.183969 0.208559 8.497443\nMg Ti Zn P O\n1 2 2 2 10\ndirect\n0.064692 0.814841 0.080652 Mg\n0.423283 0.463294 0.552809 Ti\n0.497498 0.994401 0.511473 Ti\n0.389809 0.279606 0.252514 Zn\n0.736362 0.824992 0.637494 Zn\n0.520056 0.275479 0.829156 P\n0.460197 0.727788 0.177782 P\n0.767914 0.216830 0.580380 O\n0.400873 0.427564 0.808122 O\n0.300396 0.846905 0.367128 O\n0.527359 0.565746 0.245003 O\n0.162234 0.632528 0.197623 O\n0.901158 0.872795 0.901304 O\n0.769077 0.352675 0.858441 O\n0.129734 0.090815 0.089458 O\n0.557251 0.735873 0.491299 O\n0.465463 0.230405 0.436897 O\n",
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"formula_full": "Mg1 Ti2 Zn2 P2 O10",
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"updated_at": "2021-11-28T01:34:25.615000Z",
"spacegroup": 1
},
{
"id": "mp-1233970",
"created_at": "2022-09-04T14:44:08.780734Z",
"structure_string": "Mg1 Ti2 Zn2 P2 O10\n1.0\n4.229174 0.183809 4.352995\n-3.449801 6.550954 0.027786\n0.253752 0.161045 8.524173\nMg Ti Zn P O\n1 2 2 2 10\ndirect\n0.136487 0.896991 0.235982 Mg\n0.330205 0.477195 0.559266 Ti\n0.520235 0.010890 0.482264 Ti\n0.016596 0.077410 0.551436 Zn\n0.624505 0.728283 0.731196 Zn\n0.500890 0.282678 0.831957 P\n0.613998 0.761614 0.098005 P\n0.637448 0.164284 0.648510 O\n0.416795 0.436653 0.780065 O\n0.532198 0.925464 0.224269 O\n0.479811 0.563709 0.262321 O\n0.366849 0.716942 0.075019 O\n0.014998 0.836514 0.841451 O\n0.810042 0.392054 0.791552 O\n0.158301 0.135486 0.105862 O\n0.600269 0.748806 0.480848 O\n0.397063 0.243857 0.495310 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 3.385565474427548,
"density_atomic": 0.07330860055437885,
"volume": 231.89639239381933,
"volume_molar": 8.214780686657491,
"formula_full": "Mg1 Ti2 Zn2 P2 O10",
"formula_reduced": "MgTi2Zn2(PO5)2",
"formula_anonymous": "AB2C2D2E10",
"energy": -122.54700621,
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"updated_at": "2021-11-28T01:36:32.811000Z",
"spacegroup": 1
},
{
"id": "mp-556009",
"created_at": "2022-09-04T14:41:25.636134Z",
"structure_string": "Mg2 Tl2 As2 H24 O20\n1.0\n6.257892 0.000000 0.000000\n0.000000 7.059749 0.000000\n0.000000 0.000000 11.447852\nMg Tl As H O\n2 2 2 24 20\ndirect\n0.379576 0.500000 0.880343 Mg\n0.620424 0.000000 0.380343 Mg\n0.369500 0.500000 0.223124 Tl\n0.630500 0.000000 0.723124 Tl\n0.993683 0.500000 0.508614 As\n0.006317 0.000000 0.008614 As\n0.610579 0.679763 0.525961 H\n0.999821 0.114252 0.498960 H\n0.182913 0.177668 0.807477 H\n0.389421 0.179763 0.025961 H\n0.216364 0.295638 0.689627 H\n0.216364 0.704362 0.689627 H\n0.783636 0.795638 0.189627 H\n0.629992 0.744502 0.012704 H\n0.279227 0.000000 0.217625 H\n0.817087 0.322332 0.307477 H\n0.783636 0.204362 0.189627 H\n0.000179 0.614252 0.998960 H\n0.610579 0.320237 0.525961 H\n0.182913 0.822332 0.807477 H\n0.174941 0.000000 0.346613 H\n0.999821 0.885748 0.498960 H\n0.817087 0.677668 0.307477 H\n0.825059 0.500000 0.846613 H\n0.370008 0.244502 0.512704 H\n0.629992 0.255498 0.012704 H\n0.389421 0.820237 0.025961 H\n0.720773 0.500000 0.717625 H\n0.000179 0.385748 0.998960 H\n0.370008 0.755498 0.512704 H\n0.277926 0.276577 0.770175 O\n0.523541 0.206061 0.501229 O\n0.311845 0.000000 0.303936 O\n0.873917 0.201338 0.053921 O\n0.873917 0.798662 0.053921 O\n0.688155 0.500000 0.803936 O\n0.035789 0.000000 0.859319 O\n0.256373 0.000000 0.073644 O\n0.277926 0.723423 0.770175 O\n0.936755 0.000000 0.458294 O\n0.523541 0.793939 0.501229 O\n0.063245 0.500000 0.958294 O\n0.722074 0.776577 0.270175 O\n0.126083 0.701338 0.553921 O\n0.722074 0.223423 0.270175 O\n0.126083 0.298662 0.553921 O\n0.476459 0.293939 0.001229 O\n0.964211 0.500000 0.359319 O\n0.743627 0.500000 0.573644 O\n0.476459 0.706061 0.001229 O\n",
"nsites": 50,
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"elements": [
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"Tl",
"As",
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],
"chemical_system": "As-H-Mg-O-Tl",
"density": 3.1237060985658927,
"density_atomic": 0.09886183651259951,
"volume": 505.7563339279836,
"volume_molar": 6.091471666351762,
"formula_full": "Mg2 Tl2 As2 H24 O20",
"formula_reduced": "MgTlAs(H6O5)2",
"formula_anonymous": "ABCD10E12",
"energy": -272.83178715,
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"energy_uncorrected": -259.09178715,
"band_gap": 4.3344000000000005,
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"updated_at": "2021-11-28T01:35:19.302000Z",
"spacegroup": 31
},
{
"id": "mp-1234865",
"created_at": "2022-09-04T14:48:17.217628Z",
"structure_string": "Mg1 Tl6 C2 O6 F2\n1.0\n6.326044 0.042088 -0.024330\n0.111885 6.265108 -4.443396\n-0.140093 0.110987 9.291393\nMg Tl C O F\n1 6 2 6 2\ndirect\n0.747452 0.819918 0.426727 Mg\n0.274713 0.670559 0.498005 Tl\n0.685425 0.891016 0.798189 Tl\n0.779118 0.344692 0.560635 Tl\n0.262422 0.070046 0.234888 Tl\n0.279611 0.238952 0.797992 Tl\n0.791731 0.755240 0.058579 Tl\n0.256266 0.671010 0.832767 C\n0.759196 0.323499 0.197587 C\n0.212586 0.674453 0.971839 O\n0.256761 0.846974 0.842567 O\n0.296994 0.490395 0.685658 O\n0.695592 0.277897 0.048432 O\n0.807357 0.178570 0.225990 O\n0.775936 0.521625 0.332499 O\n0.998497 0.981082 0.518729 F\n0.526591 0.985740 0.418915 F\n",
"nsites": 17,
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"elements": [
"Mg",
"Tl",
"C",
"O",
"F"
],
"chemical_system": "C-F-Mg-O-Tl",
"density": 6.299168793129375,
"density_atomic": 0.0457814351220537,
"volume": 371.32955650424356,
"volume_molar": 13.154110927158403,
"formula_full": "Mg1 Tl6 C2 O6 F2",
"formula_reduced": "MgTl6C2(O3F)2",
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"energy": -94.02163178,
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"updated_at": "2021-11-28T01:38:56.471000Z",
"spacegroup": 1
},
{
"id": "mp-1201988",
"created_at": "2022-09-04T14:40:59.879585Z",
"structure_string": "Mg2 Tl4 H24 S4 O28\n1.0\n12.607259 0.000000 0.000000\n0.000000 6.275988 0.000000\n0.000000 2.614145 8.976073\nMg Tl H S O\n2 4 24 4 28\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.144957 0.650080 0.625282 Tl\n0.644957 0.349920 0.874718 Tl\n0.855043 0.349920 0.374718 Tl\n0.355043 0.650080 0.125282 Tl\n0.405607 0.684948 0.712758 H\n0.905607 0.315052 0.787242 H\n0.594393 0.315052 0.287242 H\n0.094393 0.684948 0.212758 H\n0.372096 0.918968 0.739411 H\n0.872096 0.081032 0.760589 H\n0.627904 0.081032 0.260589 H\n0.127904 0.918968 0.239411 H\n0.403408 0.061914 0.232360 H\n0.903408 0.938086 0.267640 H\n0.596592 0.938086 0.767640 H\n0.096592 0.061914 0.732360 H\n0.314676 0.004269 0.358420 H\n0.814676 0.995731 0.141580 H\n0.685324 0.995731 0.641580 H\n0.185324 0.004269 0.858420 H\n0.556651 0.653505 0.407491 H\n0.056651 0.346495 0.092509 H\n0.443349 0.346495 0.592509 H\n0.943349 0.653505 0.907491 H\n0.641528 0.669500 0.528560 H\n0.141528 0.330500 0.971440 H\n0.358472 0.330500 0.471440 H\n0.858472 0.669500 0.028560 H\n0.361455 0.264183 0.905630 S\n0.861455 0.735817 0.594370 S\n0.638545 0.735817 0.094370 S\n0.138545 0.264183 0.405630 S\n0.268618 0.407463 0.916109 O\n0.768618 0.592537 0.583891 O\n0.731382 0.592537 0.083891 O\n0.231382 0.407463 0.416109 O\n0.424971 0.213833 0.045361 O\n0.924971 0.786167 0.454639 O\n0.575029 0.786167 0.954638 O\n0.075029 0.213833 0.545362 O\n0.430463 0.388902 0.778400 O\n0.930463 0.611098 0.721600 O\n0.569537 0.611098 0.221600 O\n0.069537 0.388902 0.278400 O\n0.322908 0.052950 0.877208 O\n0.822908 0.947050 0.622792 O\n0.677092 0.947050 0.122792 O\n0.177092 0.052950 0.377209 O\n0.390422 0.843005 0.662724 O\n0.890422 0.156995 0.837276 O\n0.609578 0.156995 0.337276 O\n0.109578 0.843005 0.162724 O\n0.389661 0.974648 0.336884 O\n0.889661 0.025352 0.163116 O\n0.610339 0.025352 0.663116 O\n0.110339 0.974648 0.836884 O\n0.565639 0.697614 0.500234 O\n0.065639 0.302386 0.999766 O\n0.434361 0.302386 0.499766 O\n0.934361 0.697614 0.000234 O\n",
"nsites": 62,
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"elements": [
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"S",
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],
"chemical_system": "H-Mg-O-S-Tl",
"density": 3.4289787994816567,
"density_atomic": 0.0872976462170502,
"volume": 710.213879602755,
"volume_molar": 6.898399923666909,
"formula_full": "Mg2 Tl4 H24 S4 O28",
"formula_reduced": "MgTl2H12(SO7)2",
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"energy": -348.12452055,
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"updated_at": "2021-11-28T01:34:57.671000Z",
"spacegroup": 14
},
{
"id": "mp-1197665",
"created_at": "2022-09-04T14:47:14.052694Z",
"structure_string": "Mg2 Tl4 H24 Se4 O28\n1.0\n12.910125 0.000000 0.000000\n0.000000 6.475879 0.000000\n0.000000 2.603040 9.182553\nMg Tl H Se O\n2 4 24 4 28\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.141963 0.646537 0.620359 Tl\n0.641963 0.353463 0.879641 Tl\n0.858037 0.353463 0.379641 Tl\n0.358037 0.646537 0.120359 Tl\n0.411803 0.680038 0.709136 H\n0.911803 0.319962 0.790864 H\n0.588197 0.319962 0.290864 H\n0.088197 0.680038 0.209136 H\n0.374527 0.901571 0.737217 H\n0.874527 0.098429 0.762783 H\n0.625473 0.098429 0.262783 H\n0.125473 0.901571 0.237217 H\n0.403142 0.064895 0.237813 H\n0.903142 0.935105 0.262187 H\n0.596858 0.935105 0.762187 H\n0.096858 0.064895 0.737813 H\n0.317512 0.997436 0.360309 H\n0.817512 0.002564 0.139691 H\n0.682488 0.002564 0.639691 H\n0.182488 0.997436 0.860309 H\n0.558775 0.669341 0.400984 H\n0.058775 0.330659 0.099016 H\n0.441225 0.330659 0.599016 H\n0.941225 0.669341 0.900984 H\n0.638611 0.675183 0.525375 H\n0.138611 0.324817 0.974625 H\n0.361389 0.324817 0.474625 H\n0.861389 0.675183 0.025375 H\n0.358914 0.261408 0.905666 Se\n0.858914 0.738592 0.594334 Se\n0.641086 0.738592 0.094334 Se\n0.141086 0.261408 0.405666 Se\n0.257471 0.421599 0.910368 O\n0.757471 0.578401 0.589632 O\n0.742529 0.578401 0.089632 O\n0.242529 0.421599 0.410368 O\n0.426614 0.217321 0.060870 O\n0.926614 0.782679 0.439130 O\n0.573386 0.782679 0.939130 O\n0.073386 0.217321 0.560870 O\n0.438295 0.393374 0.770028 O\n0.938295 0.606626 0.729972 O\n0.561705 0.606626 0.229972 O\n0.061705 0.393374 0.270028 O\n0.318470 0.028847 0.877266 O\n0.818470 0.971153 0.622734 O\n0.681530 0.971153 0.122734 O\n0.181530 0.028847 0.377266 O\n0.396215 0.832826 0.661391 O\n0.896215 0.167174 0.838609 O\n0.603785 0.167174 0.338609 O\n0.103785 0.832826 0.161391 O\n0.391903 0.977383 0.339663 O\n0.891903 0.022617 0.160337 O\n0.608097 0.022617 0.660337 O\n0.108097 0.977383 0.839663 O\n0.566751 0.715820 0.490857 O\n0.066751 0.284180 0.009143 O\n0.433249 0.284180 0.509143 O\n0.933249 0.715820 0.990857 O\n",
"nsites": 62,
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"elements": [
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],
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"volume": 767.7019017533806,
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"formula_full": "Mg2 Tl4 H24 Se4 O28",
"formula_reduced": "MgTl2H12(SeO7)2",
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"spacegroup": 14
},
{
"id": "mp-554894",
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"structure_string": "Mg2 Tl2 P2 H24 O20\n1.0\n6.142846 0.000000 0.000000\n0.000000 6.909106 0.000000\n0.000000 0.000000 11.366224\nMg Tl P H O\n2 2 2 24 20\ndirect\n0.383194 0.500000 0.878259 Mg\n0.616806 0.000000 0.378259 Mg\n0.628330 0.000000 0.733152 Tl\n0.371670 0.500000 0.233152 Tl\n0.013754 0.000000 0.012536 P\n0.986246 0.500000 0.512536 P\n0.168302 0.000000 0.342664 H\n0.603992 0.323500 0.523000 H\n0.800251 0.204800 0.189953 H\n0.826858 0.675827 0.311379 H\n0.199749 0.295200 0.689953 H\n0.603992 0.676500 0.523000 H\n0.006834 0.617806 0.000939 H\n0.800251 0.795200 0.189953 H\n0.199749 0.704800 0.689953 H\n0.173142 0.824173 0.811379 H\n0.272242 0.000000 0.211373 H\n0.643870 0.249391 0.011602 H\n0.396008 0.823500 0.023000 H\n0.173142 0.175827 0.811379 H\n0.356130 0.749391 0.511602 H\n0.993166 0.117806 0.500939 H\n0.727758 0.500000 0.711373 H\n0.006834 0.382194 0.000939 H\n0.396008 0.176500 0.023000 H\n0.831698 0.500000 0.842664 H\n0.826858 0.324173 0.311379 H\n0.993166 0.882194 0.500939 H\n0.643870 0.750609 0.011602 H\n0.356130 0.250609 0.511602 H\n0.510851 0.788816 0.496504 O\n0.693502 0.500000 0.798411 O\n0.731566 0.773183 0.269481 O\n0.892033 0.814538 0.054778 O\n0.268434 0.726817 0.769481 O\n0.107967 0.685462 0.554778 O\n0.966252 0.500000 0.376450 O\n0.246445 0.000000 0.068997 O\n0.268434 0.273183 0.769481 O\n0.489149 0.711184 0.996504 O\n0.731566 0.226817 0.269481 O\n0.510851 0.211184 0.496504 O\n0.306498 0.000000 0.298411 O\n0.753555 0.500000 0.568997 O\n0.892033 0.185462 0.054778 O\n0.065626 0.500000 0.959044 O\n0.033748 0.000000 0.876450 O\n0.107967 0.314538 0.554778 O\n0.934374 0.000000 0.459044 O\n0.489149 0.288816 0.996504 O\n",
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"formula_full": "Mg2 Tl2 P2 H24 O20",
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{
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"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.445584 0.000000 -0.000000\n0.000000 12.610913 -0.000000\n0.000000 0.000000 12.610913\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.107289 0.750000 0.750000 Mg\n0.669481 0.750000 0.750000 Tl\n0.332131 0.250000 0.250000 Tl\n0.822410 0.334024 0.981636 Pb\n0.354924 0.194679 0.613340 Pb\n0.176524 0.665424 0.018536 Pb\n0.645025 0.386358 0.694304 Pb\n0.645025 0.113642 0.805696 Pb\n0.645025 0.805696 0.386358 Pb\n0.176524 0.834576 0.481464 Pb\n0.822410 0.981636 0.165976 Pb\n0.354924 0.613340 0.305321 Pb\n0.176524 0.481464 0.665424 Pb\n0.822410 0.165976 0.518364 Pb\n0.354924 0.886660 0.194679 Pb\n0.354924 0.305321 0.886660 Pb\n0.176524 0.018536 0.834576 Pb\n0.645025 0.694304 0.113642 Pb\n0.822410 0.518364 0.334024 Pb\n0.884797 0.867821 0.962992 Br\n0.113875 0.132967 0.037970 Br\n0.113875 0.462030 0.132967 Br\n0.599349 0.432014 0.130027 Br\n0.403208 0.567468 0.870494 Br\n0.403208 0.629506 0.567468 Br\n0.113875 0.367033 0.462030 Br\n0.113875 0.037970 0.367033 Br\n0.599349 0.067986 0.369973 Br\n0.000287 0.750000 0.250000 Br\n0.884797 0.962992 0.632179 Br\n0.403208 0.932532 0.629506 Br\n0.884797 0.537008 0.867821 Br\n0.599349 0.369973 0.432014 Br\n0.403208 0.870494 0.932532 Br\n0.884797 0.632179 0.537008 Br\n0.599349 0.130027 0.067986 Br\n0.000287 0.250000 0.750000 Br\n0.627857 0.204013 0.641794 O\n0.372007 0.141696 0.795912 O\n0.372007 0.704088 0.141696 O\n0.627857 0.641794 0.295987 O\n0.627857 0.858206 0.204013 O\n0.372007 0.358304 0.704088 O\n0.627857 0.295987 0.858206 O\n0.372007 0.795912 0.358304 O\n",
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{
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{
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{
"id": "mp-1233796",
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"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.560186 -0.131814 -0.019370\n-0.204450 12.752792 0.217923\n-0.030541 0.213663 12.865032\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.356509 0.972079 0.437235 Mg\n0.662422 0.749232 0.753124 Tl\n0.350478 0.282493 0.246670 Tl\n0.826171 0.334019 0.977841 Pb\n0.357262 0.203362 0.622752 Pb\n0.177666 0.663304 0.022215 Pb\n0.650447 0.391831 0.697006 Pb\n0.639002 0.116830 0.812330 Pb\n0.653968 0.800715 0.371824 Pb\n0.189639 0.731323 0.438573 Pb\n0.824514 0.972070 0.145114 Pb\n0.348569 0.561884 0.299332 Pb\n0.185937 0.479634 0.669550 Pb\n0.824446 0.172364 0.537939 Pb\n0.358287 0.876997 0.182977 Pb\n0.363465 0.305521 0.888733 Pb\n0.170889 0.022985 0.837025 Pb\n0.629129 0.684353 0.117507 Pb\n0.814930 0.522945 0.340963 Pb\n0.869564 0.865702 0.953421 Br\n0.117292 0.129155 0.031369 Br\n0.088427 0.464971 0.136554 Br\n0.621235 0.426779 0.125338 Br\n0.395649 0.567916 0.882080 Br\n0.431900 0.623651 0.579380 Br\n0.127134 0.382763 0.467886 Br\n0.129628 0.072977 0.369606 Br\n0.606771 0.076600 0.377067 Br\n0.992115 0.766042 0.234188 Br\n0.871616 0.973807 0.645717 Br\n0.385951 0.940635 0.630235 Br\n0.887328 0.537257 0.859762 Br\n0.603698 0.368448 0.439574 Br\n0.387261 0.868492 0.924409 Br\n0.870380 0.621453 0.541442 Br\n0.601306 0.129120 0.068271 Br\n0.004456 0.256197 0.746634 Br\n0.627410 0.209692 0.650179 O\n0.370614 0.145631 0.800345 O\n0.363718 0.693537 0.148913 O\n0.620264 0.639033 0.298086 O\n0.625765 0.853530 0.192646 O\n0.377907 0.362505 0.709643 O\n0.630277 0.299283 0.858956 O\n0.391415 0.844428 0.361881 O\n",
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{
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"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.482053 0.032710 0.120161\n0.047323 12.601601 -0.043934\n0.182672 -0.042653 12.800738\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.809280 0.363988 0.906567 Mg\n0.661889 0.756822 0.749122 Tl\n0.330234 0.253255 0.248472 Tl\n0.874711 0.285261 0.113463 Pb\n0.355272 0.186960 0.610626 Pb\n0.188507 0.671132 0.018813 Pb\n0.626642 0.393035 0.667336 Pb\n0.653754 0.128627 0.797485 Pb\n0.643161 0.805848 0.382901 Pb\n0.171317 0.832640 0.475567 Pb\n0.822443 0.979039 0.164041 Pb\n0.362836 0.610501 0.301295 Pb\n0.165891 0.479466 0.649607 Pb\n0.818894 0.162119 0.504450 Pb\n0.358111 0.885276 0.195433 Pb\n0.354914 0.317252 0.873325 Pb\n0.187233 0.022653 0.835039 Pb\n0.654503 0.691333 0.113604 Pb\n0.825941 0.517646 0.330812 Pb\n0.890891 0.866916 0.961946 Br\n0.142694 0.127358 0.044810 Br\n0.115901 0.468133 0.134984 Br\n0.584633 0.437464 0.128333 Br\n0.397917 0.572464 0.859134 Br\n0.396240 0.626893 0.558729 Br\n0.110284 0.361573 0.455024 Br\n0.118338 0.035546 0.367255 Br\n0.592272 0.066195 0.366913 Br\n0.003442 0.754069 0.249171 Br\n0.872433 0.965148 0.626466 Br\n0.381273 0.927501 0.631029 Br\n0.892208 0.551634 0.849773 Br\n0.598041 0.367479 0.421602 Br\n0.399490 0.872706 0.932041 Br\n0.879890 0.630997 0.531146 Br\n0.604524 0.124521 0.061059 Br\n0.994365 0.257232 0.752025 Br\n0.625589 0.205794 0.629671 O\n0.376404 0.145638 0.791131 O\n0.380447 0.702866 0.139057 O\n0.633401 0.642293 0.293764 O\n0.630189 0.856332 0.202583 O\n0.362328 0.358827 0.689981 O\n0.622344 0.311819 0.836545 O\n0.372678 0.794749 0.355162 O\n",
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}
]
}