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{
"id": "mp-27758",
"created_at": "2022-09-04T14:40:19.793695Z",
"structure_string": "Al2 Tl4 F10\n1.0\n4.482266 -4.519328 0.000000\n4.482266 4.519328 0.000000\n0.000000 0.000000 7.592248\nAl Tl F\n2 4 10\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.031831 0.490250 0.750000 Tl\n0.968169 0.509750 0.250000 Tl\n0.509750 0.968169 0.750000 Tl\n0.490250 0.031831 0.250000 Tl\n0.200494 0.799506 0.488330 F\n0.202572 0.202572 0.000000 F\n0.009942 0.990058 0.750000 F\n0.797428 0.797428 0.000000 F\n0.797428 0.797428 0.500000 F\n0.202572 0.202572 0.500000 F\n0.799506 0.200494 0.511670 F\n0.200494 0.799506 0.011670 F\n0.799506 0.200494 0.988330 F\n0.990058 0.009942 0.250000 F\n",
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"spacegroup": 63
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{
"id": "mp-1247669",
"created_at": "2022-09-04T14:40:19.792164Z",
"structure_string": "Sr1 Ca7 Ti3 Mn5 O20\n1.0\n7.935315 -0.015676 -0.049830\n-0.017843 7.915023 -0.066130\n-0.050493 -0.065690 7.927073\nSr Ca Ti Mn O\n1 7 3 5 20\ndirect\n0.233026 0.250428 0.256812 Sr\n0.232218 0.283786 0.686758 Ca\n0.247818 0.743203 0.273195 Ca\n0.232255 0.694702 0.771227 Ca\n0.736412 0.257110 0.292660 Ca\n0.733853 0.305052 0.716841 Ca\n0.733351 0.754929 0.292394 Ca\n0.732751 0.699651 0.758519 Ca\n0.997860 0.022755 0.966464 Ti\n0.986514 0.987444 0.531299 Ti\n0.561900 0.006653 0.003319 Ti\n0.989000 0.482120 0.007394 Mn\n0.986630 0.510178 0.487006 Mn\n0.497384 0.004677 0.519018 Mn\n0.486641 0.500488 0.013209 Mn\n0.484579 0.514073 0.499808 Mn\n0.978902 0.905112 0.758914 O\n0.968647 0.418415 0.238143 O\n0.992616 0.544744 0.764463 O\n0.790036 0.015224 0.078274 O\n0.570167 0.008034 0.776458 O\n0.469569 0.517456 0.759308 O\n0.165280 0.952669 0.094759 O\n0.225051 0.029800 0.507707 O\n0.231858 0.548400 0.042049 O\n0.242860 0.499496 0.483411 O\n0.757220 0.002036 0.443287 O\n0.742600 0.494469 0.984608 O\n0.729493 0.526868 0.504975 O\n0.056301 0.233411 0.922600 O\n0.966753 0.233846 0.552165 O\n0.999125 0.776127 0.416649 O\n0.490682 0.212754 0.088852 O\n0.504526 0.266302 0.485555 O\n0.513175 0.793536 0.071806 O\n0.482946 0.754052 0.450094 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.6906195664281096,
"density_atomic": 0.07231406317647143,
"volume": 497.82847787362596,
"volume_molar": 8.327758800254225,
"formula_full": "Sr1 Ca7 Ti3 Mn5 O20",
"formula_reduced": "SrCa7Ti3Mn5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -289.08827206,
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"updated_at": "2021-11-28T01:34:53.170000Z",
"spacegroup": 1
},
{
"id": "mp-19906",
"created_at": "2022-09-04T14:40:19.791644Z",
"structure_string": "Zr4 In2 Ni4\n1.0\n7.216720 0.000000 0.000000\n0.000000 7.216720 0.000000\n0.000000 0.000000 3.350824\nZr In Ni\n4 2 4\ndirect\n0.167759 0.667759 0.500000 Zr\n0.667759 0.832241 0.500000 Zr\n0.332241 0.167759 0.500000 Zr\n0.832241 0.332241 0.500000 Zr\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.124769 0.375231 0.000000 Ni\n0.375231 0.875231 0.000000 Ni\n0.624769 0.124769 0.000000 Ni\n0.875231 0.624769 0.000000 Ni\n",
"nsites": 10,
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"elements": [
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"In",
"Ni"
],
"chemical_system": "In-Ni-Zr",
"density": 7.891005881157678,
"density_atomic": 0.05730185370838148,
"volume": 174.5144241038281,
"volume_molar": 10.509504266035897,
"formula_full": "Zr4 In2 Ni4",
"formula_reduced": "Zr2InNi2",
"formula_anonymous": "AB2C2",
"energy": -67.82727019,
"energy_per_atom": -6.782727018999999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:56.106000Z",
"spacegroup": 127
},
{
"id": "mp-1195269",
"created_at": "2022-09-04T14:40:19.790908Z",
"structure_string": "Ca16 Co16 O40\n1.0\n5.337860 0.000000 0.000000\n0.000000 11.119988 0.000000\n0.000000 0.000000 14.918502\nCa Co O\n16 16 40\ndirect\n0.012456 0.260526 0.392557 Ca\n0.987544 0.739474 0.892557 Ca\n0.012456 0.239474 0.607443 Ca\n0.987544 0.760526 0.107443 Ca\n0.987544 0.739474 0.607443 Ca\n0.012456 0.260526 0.107443 Ca\n0.987544 0.760526 0.392557 Ca\n0.012456 0.239474 0.892557 Ca\n0.510904 0.989832 0.107533 Ca\n0.489096 0.010168 0.607533 Ca\n0.510904 0.510168 0.892467 Ca\n0.489096 0.489832 0.392467 Ca\n0.489096 0.010168 0.892467 Ca\n0.510904 0.989832 0.392467 Ca\n0.489096 0.489832 0.107533 Ca\n0.510904 0.510168 0.607533 Ca\n0.549039 0.218937 0.250000 Co\n0.450961 0.781063 0.750000 Co\n0.549039 0.281063 0.750000 Co\n0.450961 0.718937 0.250000 Co\n0.045819 0.031495 0.250000 Co\n0.954181 0.968505 0.750000 Co\n0.045819 0.468505 0.750000 Co\n0.954181 0.531495 0.250000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.503847 0.250000 0.500000 Co\n0.496153 0.750000 0.000000 Co\n0.496153 0.750000 0.500000 Co\n0.503847 0.250000 0.000000 Co\n0.913823 0.193537 0.250000 O\n0.086177 0.806463 0.750000 O\n0.913823 0.306463 0.750000 O\n0.086177 0.693537 0.250000 O\n0.409652 0.057373 0.250000 O\n0.590348 0.942627 0.750000 O\n0.409652 0.442627 0.750000 O\n0.590348 0.557373 0.250000 O\n0.977202 0.968694 0.140688 O\n0.022798 0.031306 0.640688 O\n0.977202 0.531306 0.859312 O\n0.022798 0.468694 0.359312 O\n0.022798 0.031306 0.859312 O\n0.977202 0.968694 0.359312 O\n0.022798 0.468694 0.140688 O\n0.977202 0.531306 0.640688 O\n0.488553 0.280629 0.359810 O\n0.511447 0.719371 0.859810 O\n0.488553 0.219371 0.640190 O\n0.511447 0.780629 0.140190 O\n0.511447 0.719371 0.640190 O\n0.488553 0.280629 0.140190 O\n0.511447 0.780629 0.359810 O\n0.488553 0.219371 0.859810 O\n0.244634 0.873781 0.510412 O\n0.755366 0.126219 0.010412 O\n0.244634 0.626219 0.489588 O\n0.755366 0.373781 0.989588 O\n0.755366 0.126219 0.489588 O\n0.244634 0.873781 0.989588 O\n0.755366 0.373781 0.510412 O\n0.244634 0.626219 0.010412 O\n0.255005 0.123733 0.485333 O\n0.744995 0.876267 0.985333 O\n0.255005 0.376267 0.514667 O\n0.744995 0.623733 0.014667 O\n0.744995 0.876267 0.514667 O\n0.255005 0.123733 0.014667 O\n0.744995 0.623733 0.485333 O\n0.255005 0.376267 0.985333 O\n",
"nsites": 72,
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"elements": [
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"Co",
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],
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"density": 4.170781669006097,
"density_atomic": 0.08130846869636006,
"volume": 885.5166153587053,
"volume_molar": 7.406535698623474,
"formula_full": "Ca16 Co16 O40",
"formula_reduced": "Ca2Co2O5",
"formula_anonymous": "A2B2C5",
"energy": -501.44859542,
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"updated_at": "2021-11-28T01:34:52.993000Z",
"spacegroup": 57
},
{
"id": "mp-1228277",
"created_at": "2022-09-04T14:40:19.790780Z",
"structure_string": "Ba6 Ca2 Bi4 O18\n1.0\n-3.084074 4.353866 9.268306\n3.084074 -4.353866 9.268306\n3.084074 4.353866 -9.268306\nBa Ca Bi O\n6 2 4 18\ndirect\n0.758240 0.500000 0.258240 Ba\n0.416858 0.169578 0.247279 Ba\n0.077701 0.830422 0.247279 Ba\n0.241760 0.500000 0.741760 Ba\n0.922299 0.169578 0.752721 Ba\n0.583142 0.830422 0.752721 Ba\n0.166002 0.666002 0.500000 Ca\n0.833998 0.333998 0.500000 Ca\n0.000000 0.000000 0.000000 Bi\n0.667578 0.667578 0.000000 Bi\n0.332422 0.332422 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.744691 0.000000 0.744691 O\n0.422627 0.661021 0.761606 O\n0.100585 0.338979 0.761606 O\n0.581068 0.834032 0.252964 O\n0.254278 0.499548 0.245271 O\n0.920639 0.160395 0.239756 O\n0.418932 0.671896 0.252964 O\n0.079361 0.319117 0.239756 O\n0.745722 0.990993 0.245271 O\n0.255309 0.000000 0.255309 O\n0.899415 0.661021 0.238394 O\n0.577373 0.338979 0.238394 O\n0.418932 0.165968 0.747036 O\n0.079361 0.839605 0.760244 O\n0.745722 0.500452 0.754729 O\n0.581068 0.328104 0.747036 O\n0.254278 0.009007 0.754729 O\n0.920639 0.680883 0.760244 O\n",
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],
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"density": 6.764925399342935,
"density_atomic": 0.060264429676473545,
"volume": 497.80608828546855,
"volume_molar": 9.992861116133597,
"formula_full": "Ba6 Ca2 Bi4 O18",
"formula_reduced": "Ba3CaBi2O9",
"formula_anonymous": "AB2C3D9",
"energy": -192.70587788,
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"updated_at": "2021-11-28T01:34:50.352000Z",
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},
{
"id": "mp-1234744",
"created_at": "2022-09-04T14:40:19.790678Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.790326 0.042575 -0.034290\n4.332208 -7.455635 0.000518\n4.384782 -2.465441 -7.054365\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.750920 0.750509 0.744891 Mg\n0.115469 0.627278 0.631964 Mn\n0.385902 0.867715 0.872236 Mn\n0.948957 0.347173 0.354649 Mn\n0.557629 0.149125 0.149367 V\n0.980118 0.006834 0.005000 Cr\n0.520250 0.491810 0.492648 Cr\n0.252767 0.250002 0.544285 P\n0.249537 0.960785 0.248701 P\n0.247731 0.540124 0.961372 P\n0.744469 0.451683 0.051536 P\n0.748562 0.052382 0.749333 P\n0.756784 0.747069 0.443351 P\n0.075478 0.092107 0.357644 O\n0.076082 0.474365 0.091588 O\n0.086365 0.355283 0.479463 O\n0.189186 0.110184 0.753724 O\n0.425618 0.144370 0.410962 O\n0.320151 0.386098 0.550280 O\n0.184956 0.950643 0.114941 O\n0.313620 0.753818 0.387975 O\n0.578356 0.614919 0.993746 O\n0.316394 0.545734 0.751712 O\n0.770069 0.249722 0.068562 O\n0.579565 0.001095 0.804539 O\n0.413167 0.034569 0.143893 O\n0.181328 0.751562 0.952569 O\n0.714905 0.433440 0.251931 O\n0.411934 0.411684 0.032152 O\n0.728829 0.252109 0.588939 O\n0.768096 0.073864 0.907643 O\n0.739446 0.584366 0.424141 O\n0.583146 0.801093 0.609870 O\n0.775095 0.906397 0.243597 O\n0.923254 0.698329 0.492869 O\n0.916647 0.502344 0.887267 O\n0.919211 0.886562 0.693516 O\n",
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"density": 3.2784428451547414,
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"volume": 462.8828947224244,
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"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
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"energy": -301.04468858,
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"spacegroup": 1
},
{
"id": "mp-1233779",
"created_at": "2022-09-04T14:40:19.789715Z",
"structure_string": "Sr2 Ca1 O12\n1.0\n4.167807 2.490915 0.401216\n-4.841824 3.694599 -1.190224\n-0.180526 -1.226129 8.844137\nSr Ca O\n2 1 12\ndirect\n0.734934 0.951199 0.812518 Sr\n0.288355 0.053868 0.187791 Sr\n0.017396 0.519052 0.512037 Ca\n0.206068 0.891985 0.898119 O\n0.838321 0.156449 0.595226 O\n0.817984 0.116647 0.111556 O\n0.194113 0.859433 0.409568 O\n0.204847 0.890361 0.738189 O\n0.926461 0.340722 0.727788 O\n0.820703 0.118072 0.267211 O\n0.101454 0.668246 0.280151 O\n0.532864 0.566720 0.576637 O\n0.510054 0.499125 0.917213 O\n0.496584 0.440509 0.423820 O\n0.472363 0.440112 0.042176 O\n",
"nsites": 15,
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"elements": [
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"density": 2.81869939606162,
"density_atomic": 0.06251223093916045,
"volume": 239.95304238299602,
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"formula_full": "Sr2 Ca1 O12",
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"energy": -82.67380603000001,
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{
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},
{
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"structure_string": "Cr16 Bi4 N4 O56\n1.0\n17.347340 0.000000 0.000000\n0.000000 8.516262 0.000000\n0.000000 0.235701 8.907604\nCr Bi N O\n16 4 4 56\ndirect\n0.316045 0.583466 0.790061 Cr\n0.816045 0.916534 0.209939 Cr\n0.683955 0.416534 0.209939 Cr\n0.183955 0.083466 0.790061 Cr\n0.447728 0.869406 0.736185 Cr\n0.947728 0.630594 0.263815 Cr\n0.552272 0.130594 0.263815 Cr\n0.052272 0.369406 0.736185 Cr\n0.795900 0.666112 0.766262 Cr\n0.295900 0.833888 0.233738 Cr\n0.204100 0.333888 0.233738 Cr\n0.704100 0.166112 0.766262 Cr\n0.941574 0.911496 0.795664 Cr\n0.441574 0.588504 0.204336 Cr\n0.058426 0.088504 0.204336 Cr\n0.558426 0.411496 0.795664 Cr\n0.625306 0.791321 0.005968 Bi\n0.125306 0.708679 0.994032 Bi\n0.374694 0.208679 0.994032 Bi\n0.874694 0.291321 0.005968 Bi\n0.124510 0.748455 0.500848 N\n0.624510 0.751545 0.499152 N\n0.875490 0.251545 0.499152 N\n0.375490 0.248455 0.500848 N\n0.745760 0.367688 0.077442 O\n0.245760 0.132312 0.922558 O\n0.254240 0.632312 0.922558 O\n0.754240 0.867688 0.077442 O\n0.496931 0.725507 0.125999 O\n0.996931 0.774493 0.874001 O\n0.503069 0.274493 0.874001 O\n0.003069 0.225507 0.125999 O\n0.898889 0.798357 0.189640 O\n0.398889 0.701643 0.810360 O\n0.101111 0.201643 0.810360 O\n0.601111 0.298357 0.189640 O\n0.601196 0.969999 0.218383 O\n0.101196 0.530001 0.781617 O\n0.398804 0.030001 0.781617 O\n0.898804 0.469999 0.218383 O\n0.536296 0.867481 0.807086 O\n0.036296 0.632519 0.192914 O\n0.463704 0.132519 0.192914 O\n0.963704 0.367481 0.807086 O\n0.355341 0.669067 0.276051 O\n0.855341 0.830933 0.723949 O\n0.644659 0.330933 0.723949 O\n0.144659 0.169067 0.276051 O\n0.582371 0.541528 0.924933 O\n0.082371 0.958472 0.075067 O\n0.417629 0.458472 0.075067 O\n0.917629 0.041528 0.924933 O\n0.705239 0.724357 0.806770 O\n0.205239 0.775643 0.193230 O\n0.294761 0.275643 0.193230 O\n0.794761 0.224357 0.806770 O\n0.792300 0.560880 0.620821 O\n0.292300 0.939120 0.379179 O\n0.207700 0.439120 0.379179 O\n0.707700 0.060880 0.620821 O\n0.665417 0.063869 0.905735 O\n0.165417 0.436131 0.094265 O\n0.334583 0.936131 0.094265 O\n0.834583 0.563869 0.905735 O\n0.660244 0.608190 0.195508 O\n0.160244 0.891810 0.804492 O\n0.339756 0.391810 0.804492 O\n0.839756 0.108190 0.195508 O\n0.778404 0.882269 0.370288 O\n0.278404 0.617731 0.629712 O\n0.221596 0.117731 0.629712 O\n0.721596 0.382269 0.370288 O\n0.548335 0.138530 0.442914 O\n0.048335 0.361470 0.557086 O\n0.451665 0.861470 0.557086 O\n0.951665 0.638530 0.442914 O\n0.486005 0.501689 0.340411 O\n0.986005 0.998311 0.659589 O\n0.513995 0.498311 0.659589 O\n0.013995 0.001689 0.340411 O\n",
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{
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{
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"structure_string": "Ni4 P16 O44\n1.0\n8.162292 0.000000 0.000000\n0.000000 9.545062 0.000000\n0.000000 7.358256 11.122703\nNi P O\n4 16 44\ndirect\n0.486205 0.752530 0.281871 Ni\n0.986205 0.247470 0.218129 Ni\n0.513795 0.247470 0.718129 Ni\n0.013795 0.752530 0.781871 Ni\n0.498277 0.330019 0.926837 P\n0.998277 0.669981 0.573163 P\n0.501723 0.669981 0.073163 P\n0.001723 0.330019 0.426837 P\n0.888147 0.683478 0.255837 P\n0.388147 0.316522 0.244163 P\n0.111853 0.316522 0.744163 P\n0.611853 0.683478 0.755837 P\n0.613619 0.137512 0.174693 P\n0.113619 0.862488 0.325307 P\n0.625366 0.666572 0.544268 P\n0.886381 0.137512 0.674693 P\n0.874634 0.666572 0.044268 P\n0.374634 0.333428 0.455732 P\n0.125366 0.333428 0.955732 P\n0.386381 0.862488 0.825307 P\n0.542271 0.770340 0.426311 O\n0.042271 0.229660 0.073689 O\n0.457729 0.229660 0.573689 O\n0.957729 0.770340 0.926311 O\n0.011509 0.530972 0.338115 O\n0.511509 0.469028 0.161885 O\n0.988491 0.469028 0.661885 O\n0.488491 0.530972 0.838115 O\n0.680120 0.721774 0.021651 O\n0.180120 0.278226 0.478349 O\n0.319880 0.278226 0.978349 O\n0.819880 0.721774 0.521651 O\n0.383166 0.518805 0.378195 O\n0.883166 0.481195 0.121805 O\n0.616834 0.481195 0.621805 O\n0.450397 0.172110 0.231472 O\n0.931583 0.746611 0.121814 O\n0.431583 0.253389 0.378186 O\n0.068417 0.253389 0.878186 O\n0.568417 0.746611 0.621814 O\n0.921071 0.988347 0.670297 O\n0.421071 0.011653 0.829703 O\n0.078929 0.011653 0.329703 O\n0.578929 0.988347 0.170297 O\n0.896629 0.305239 0.535324 O\n0.396629 0.694761 0.964676 O\n0.103371 0.694761 0.464676 O\n0.603371 0.305239 0.035324 O\n0.240289 0.847191 0.766993 O\n0.740289 0.152809 0.733007 O\n0.759711 0.152809 0.233007 O\n0.259711 0.847191 0.266993 O\n0.785289 0.637251 0.790358 O\n0.285289 0.362749 0.709642 O\n0.214711 0.362749 0.209642 O\n0.714711 0.637251 0.290358 O\n0.066995 0.754591 0.628148 O\n0.566995 0.245409 0.871852 O\n0.933005 0.245409 0.371852 O\n0.433005 0.754591 0.128148 O\n0.049603 0.172110 0.731472 O\n0.549603 0.827890 0.768528 O\n0.950397 0.827890 0.268528 O\n0.116834 0.518805 0.878195 O\n",
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{
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"structure_string": "Ca2 Tl1 Hg1\n1.0\n0.000000 3.839705 3.839705\n3.839705 0.000000 3.839705\n3.839705 3.839705 0.000000\nCa Tl Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n",
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]
}