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{
"id": "mp-1236608",
"created_at": "2022-09-04T14:44:04.418655Z",
"structure_string": "Li1 Cr2 Cu2 W4 O16\n1.0\n0.026575 0.022692 -5.116105\n-4.756749 -5.818825 0.084002\n-4.671711 5.748482 0.032717\nLi Cr Cu W O\n1 2 2 4 16\ndirect\n0.745114 0.086874 0.456318 Li\n0.750272 0.816066 0.171893 Cr\n0.255349 0.175199 0.813002 Cr\n0.747454 0.364974 0.694294 Cu\n0.247756 0.663655 0.335669 Cu\n0.753009 0.330795 0.163930 W\n0.244963 0.665483 0.836910 W\n0.748094 0.831684 0.671460 W\n0.246313 0.165804 0.323969 W\n0.409800 0.699225 0.065239 O\n0.584179 0.294642 0.934787 O\n0.072832 0.938610 0.296095 O\n0.918588 0.056793 0.694834 O\n0.919485 0.799750 0.922792 O\n0.074220 0.199529 0.070037 O\n0.596530 0.070541 0.199681 O\n0.422892 0.921105 0.802759 O\n0.885711 0.565932 0.181312 O\n0.115161 0.429362 0.810669 O\n0.618800 0.816386 0.432259 O\n0.412946 0.179319 0.567916 O\n0.558620 0.596079 0.695000 O\n0.435780 0.403365 0.301136 O\n0.924472 0.306945 0.410168 O\n0.061658 0.693312 0.594299 O\n",
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{
"id": "mp-560687",
"created_at": "2022-09-04T14:44:04.293540Z",
"structure_string": "Nb12 Te32 I28 O4\n1.0\n16.603450 0.000000 0.000000\n0.000000 9.213007 0.000000\n0.000000 5.159981 19.994057\nNb Te I O\n12 32 28 4\ndirect\n0.143689 0.816538 0.620850 Nb\n0.794451 0.267054 0.948798 Nb\n0.643689 0.183462 0.879150 Nb\n0.294451 0.732946 0.551202 Nb\n0.869383 0.203478 0.823588 Nb\n0.856311 0.183462 0.379150 Nb\n0.630617 0.203478 0.323588 Nb\n0.130617 0.796522 0.176412 Nb\n0.705549 0.267054 0.448798 Nb\n0.205549 0.732946 0.051202 Nb\n0.369383 0.796522 0.676412 Nb\n0.356311 0.816538 0.120850 Nb\n0.628922 0.074873 0.755499 Te\n0.796592 0.397814 0.705168 Te\n0.868560 0.385730 0.246017 Te\n0.136160 0.780656 0.489912 Te\n0.368560 0.614270 0.253983 Te\n0.871078 0.074873 0.255499 Te\n0.128922 0.925127 0.744501 Te\n0.615637 0.490572 0.352464 Te\n0.966655 0.251364 0.927730 Te\n0.203408 0.602186 0.294832 Te\n0.131440 0.614270 0.753983 Te\n0.533345 0.251364 0.427730 Te\n0.115637 0.509428 0.147536 Te\n0.159956 0.530178 0.590799 Te\n0.703408 0.397814 0.205168 Te\n0.863840 0.219344 0.510088 Te\n0.706270 0.086029 0.215702 Te\n0.371078 0.925127 0.244501 Te\n0.363840 0.780656 0.989912 Te\n0.631440 0.385730 0.746017 Te\n0.296592 0.602186 0.794832 Te\n0.793730 0.086029 0.715702 Te\n0.466655 0.748636 0.572270 Te\n0.636160 0.219344 0.010088 Te\n0.293730 0.913971 0.784298 Te\n0.033345 0.748636 0.072270 Te\n0.340044 0.530178 0.090799 Te\n0.384363 0.509428 0.647536 Te\n0.659956 0.469822 0.909201 Te\n0.206270 0.913971 0.284298 Te\n0.840044 0.469822 0.409201 Te\n0.884363 0.490572 0.852464 Te\n0.126134 0.117296 0.556354 I\n0.270947 0.287576 0.248792 I\n0.984602 0.273548 0.715343 I\n0.373866 0.117296 0.056354 I\n0.475780 0.224813 0.846118 I\n0.333504 0.555657 0.460743 I\n0.676720 0.993587 0.539603 I\n0.422925 0.089147 0.629462 I\n0.524220 0.775187 0.153882 I\n0.823280 0.993587 0.039603 I\n0.323280 0.006413 0.460397 I\n0.975780 0.775187 0.653882 I\n0.770947 0.712424 0.251208 I\n0.166496 0.555657 0.960743 I\n0.077075 0.089147 0.129462 I\n0.729053 0.712424 0.751208 I\n0.666496 0.444343 0.539257 I\n0.833504 0.444343 0.039257 I\n0.922925 0.910853 0.870538 I\n0.176720 0.006413 0.960397 I\n0.229053 0.287576 0.748792 I\n0.626134 0.882704 0.943646 I\n0.515398 0.273548 0.215343 I\n0.577075 0.910853 0.370538 I\n0.484602 0.726452 0.784657 I\n0.015398 0.726452 0.284657 I\n0.024220 0.224813 0.346118 I\n0.873866 0.882704 0.443646 I\n0.738698 0.178689 0.364478 O\n0.261302 0.821311 0.635522 O\n0.761302 0.178689 0.864478 O\n0.238698 0.821311 0.135522 O\n",
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"volume": 3058.444934435516,
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"formula_full": "Nb12 Te32 I28 O4",
"formula_reduced": "Nb3Te8I7O",
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"energy": -351.45302019,
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"spacegroup": 14
},
{
"id": "mp-1019551",
"created_at": "2022-09-04T14:44:04.300812Z",
"structure_string": "Ba1 Na2 Mg1 P2 O8\n1.0\n2.691922 -4.662545 0.000000\n2.691922 4.662545 0.000000\n0.000000 0.000000 7.063429\nBa Na Mg P O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.180922 Na\n0.666667 0.333333 0.819078 Na\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.743207 P\n0.666667 0.333333 0.256793 P\n0.333333 0.666667 0.525363 O\n0.666667 0.333333 0.474637 O\n0.822931 0.645861 0.178685 O\n0.822931 0.177069 0.178685 O\n0.354139 0.177069 0.178685 O\n0.177069 0.354139 0.821315 O\n0.177069 0.822931 0.821315 O\n0.645861 0.822931 0.821315 O\n",
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],
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"density": 3.7231833504048266,
"density_atomic": 0.07895814700793718,
"volume": 177.3091255370097,
"volume_molar": 7.627003657259878,
"formula_full": "Ba1 Na2 Mg1 P2 O8",
"formula_reduced": "BaNa2Mg(PO4)2",
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"energy": -97.99096074,
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"updated_at": "2021-11-28T01:36:33.547000Z",
"spacegroup": 164
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{
"id": "mp-1040883",
"created_at": "2022-09-04T14:44:04.304528Z",
"structure_string": "Ca2 Fe6 P8 O28\n1.0\n7.781437 0.000000 0.000000\n0.000000 7.566593 0.000000\n0.000000 3.572406 8.909855\nCa Fe P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.124320 0.810074 0.526854 Fe\n0.624320 0.189926 0.973146 Fe\n0.875680 0.189926 0.473146 Fe\n0.375680 0.810074 0.026854 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.936030 0.402708 0.704545 P\n0.436030 0.597292 0.795455 P\n0.063970 0.597292 0.295455 P\n0.563970 0.402708 0.204545 P\n0.202383 0.122460 0.689663 P\n0.702383 0.877540 0.810337 P\n0.797617 0.877540 0.310337 P\n0.297617 0.122460 0.189663 P\n0.373873 0.174326 0.607367 O\n0.873873 0.825674 0.892633 O\n0.626127 0.825674 0.392633 O\n0.126127 0.174326 0.107367 O\n0.386584 0.718474 0.629078 O\n0.886584 0.281526 0.870922 O\n0.613416 0.281526 0.370922 O\n0.113416 0.718474 0.129078 O\n0.806881 0.381699 0.592908 O\n0.306881 0.618301 0.907092 O\n0.193119 0.618301 0.407092 O\n0.693119 0.381699 0.092908 O\n0.120122 0.324470 0.673907 O\n0.620122 0.675530 0.826093 O\n0.879878 0.675530 0.326093 O\n0.379878 0.324470 0.173907 O\n0.519092 0.602928 0.194770 O\n0.019092 0.397072 0.305230 O\n0.480908 0.397072 0.805230 O\n0.980908 0.602928 0.694770 O\n0.788581 0.987884 0.139446 O\n0.288581 0.012116 0.360554 O\n0.211419 0.012116 0.860554 O\n0.711419 0.987884 0.639446 O\n0.419795 0.031880 0.110765 O\n0.919795 0.968120 0.389235 O\n0.580205 0.968120 0.889235 O\n0.080205 0.031880 0.610765 O\n",
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"volume": 524.6030561510199,
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"formula_full": "Ca2 Fe6 P8 O28",
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{
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"structure_string": "V2 Bi2 O8\n1.0\n-3.704397 3.704397 3.253938\n3.704397 -3.704397 3.253938\n3.704397 3.704397 -3.253938\nV Bi O\n2 2 8\ndirect\n0.875000 0.125000 0.250000 V\n0.125000 0.875000 0.750000 V\n0.625000 0.375000 0.750000 Bi\n0.375000 0.625000 0.250000 Bi\n0.135231 0.703648 0.931583 O\n0.703648 0.135231 0.431583 O\n0.227935 0.296352 0.431583 O\n0.703648 0.772065 0.068417 O\n0.296352 0.227935 0.931583 O\n0.772065 0.703648 0.568417 O\n0.296352 0.864769 0.568417 O\n0.864769 0.296352 0.068417 O\n",
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{
"id": "mp-1226087",
"created_at": "2022-09-04T14:44:04.637446Z",
"structure_string": "Cu8 Sn4 Te12\n1.0\n0.000000 6.171288 13.133185\n4.396947 0.000000 13.133185\n4.396947 6.171288 0.000000\nCu Sn Te\n8 4 12\ndirect\n0.587985 0.245557 0.239454 Cu\n0.923640 0.576360 0.923640 Cu\n0.239454 0.927004 0.587985 Cu\n0.004443 0.662015 0.322996 Cu\n0.322996 0.010546 0.004443 Cu\n0.673640 0.326360 0.673640 Cu\n0.416442 0.083558 0.416442 Cu\n0.166442 0.833558 0.166442 Cu\n0.757886 0.403908 0.076330 Sn\n0.076330 0.761876 0.757886 Sn\n0.488124 0.173670 0.846092 Sn\n0.846092 0.492114 0.488124 Sn\n0.692536 0.654498 0.887165 Te\n0.040101 0.972170 0.522779 Te\n0.365884 0.300866 0.239789 Te\n0.239789 0.093460 0.365884 Te\n0.522779 0.464950 0.040101 Te\n0.887165 0.765801 0.692536 Te\n0.277830 0.209899 0.785050 Te\n0.595502 0.557464 0.484199 Te\n0.949134 0.884116 0.156540 Te\n0.484199 0.362835 0.595502 Te\n0.785050 0.727221 0.277830 Te\n0.156540 0.010211 0.949134 Te\n",
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{
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"structure_string": "Sr1 Fe2 P2\n1.0\n-1.909323 1.909323 5.689040\n1.909323 -1.909323 5.689040\n1.909323 1.909323 -5.689040\nSr Fe P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.654098 0.654098 0.000000 P\n0.345902 0.345902 0.000000 P\n",
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"formula_full": "Sr1 Fe2 P2",
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{
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"structure_string": "Nb3 Al1 Cr8\n1.0\n2.436633 -4.220372 0.000000\n2.436633 4.220372 0.000000\n0.000000 0.000000 8.004319\nNb Al Cr\n3 1 8\ndirect\n0.666667 0.333333 0.442928 Nb\n0.666667 0.333333 0.060400 Nb\n0.000000 0.000000 0.936114 Nb\n0.000000 0.000000 0.563457 Al\n0.333333 0.666667 0.499142 Cr\n0.333333 0.666667 0.998871 Cr\n0.502083 0.004165 0.747915 Cr\n0.502083 0.497917 0.747915 Cr\n0.995835 0.497917 0.747915 Cr\n0.162860 0.325720 0.251780 Cr\n0.162860 0.837140 0.251780 Cr\n0.674280 0.837140 0.251780 Cr\n",
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{
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"structure_string": "V4 Sn4 O12\n1.0\n5.417807 0.000000 0.000000\n0.000000 5.629041 0.000000\n0.000000 0.000000 7.854641\nV Sn O\n4 4 12\ndirect\n0.008680 0.453029 0.250000 V\n0.991320 0.546971 0.750000 V\n0.508680 0.046971 0.750000 V\n0.491320 0.953029 0.250000 V\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.321609 0.186777 0.070585 O\n0.678391 0.813223 0.929415 O\n0.821609 0.313223 0.929415 O\n0.678391 0.813223 0.570585 O\n0.178391 0.686777 0.070585 O\n0.321609 0.186777 0.429415 O\n0.178391 0.686777 0.429415 O\n0.821609 0.313223 0.570585 O\n0.635884 0.573568 0.250000 O\n0.364116 0.426432 0.750000 O\n0.135884 0.926432 0.750000 O\n0.864116 0.073568 0.250000 O\n",
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"spacegroup": 62
},
{
"id": "mp-554096",
"created_at": "2022-09-04T14:44:04.363013Z",
"structure_string": "Sn4 Hg8 S8 Br8\n1.0\n10.276943 0.000000 0.000000\n0.000000 10.510316 0.000000\n0.000000 3.814670 11.346572\nSn Hg S Br\n4 8 8 8\ndirect\n0.128961 0.838008 0.014817 Sn\n0.371039 0.838008 0.514817 Sn\n0.628961 0.161992 0.485183 Sn\n0.871039 0.161992 0.985183 Sn\n0.433313 0.684445 0.191175 Hg\n0.160170 0.537099 0.395699 Hg\n0.660170 0.462901 0.104301 Hg\n0.566687 0.315555 0.808825 Hg\n0.339830 0.537099 0.895699 Hg\n0.066687 0.684445 0.691175 Hg\n0.933313 0.315555 0.308825 Hg\n0.839830 0.462901 0.604301 Hg\n0.289689 0.736339 0.326336 S\n0.210311 0.736339 0.826336 S\n0.050976 0.327525 0.474132 S\n0.449024 0.327525 0.974132 S\n0.789689 0.263661 0.173664 S\n0.550976 0.672475 0.025868 S\n0.710311 0.263661 0.673664 S\n0.949024 0.672475 0.525868 S\n0.975988 0.639587 0.144092 Br\n0.024012 0.360413 0.855908 Br\n0.475988 0.360413 0.355908 Br\n0.941129 0.960442 0.861264 Br\n0.441129 0.039558 0.638736 Br\n0.058871 0.039558 0.138736 Br\n0.558871 0.960442 0.361264 Br\n0.524012 0.639587 0.644092 Br\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Hg",
"S",
"Br"
],
"chemical_system": "Br-Hg-S-Sn",
"density": 4.031226652106905,
"density_atomic": 0.022846182235662767,
"volume": 1225.5877026268377,
"volume_molar": 26.35950592479942,
"formula_full": "Sn4 Hg8 S8 Br8",
"formula_reduced": "SnHg2(SBr)2",
"formula_anonymous": "AB2C2D2",
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"energy_uncorrected": -75.04810886,
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"updated_at": "2021-11-28T01:36:22.237000Z",
"spacegroup": 14
},
{
"id": "mp-1096744",
"created_at": "2022-09-04T14:44:04.396608Z",
"structure_string": "Hf2 Tc1 Ir1\n1.0\n-4.795146 5.527735 7.833813\n4.795146 -5.527735 7.833813\n4.795146 5.527735 -7.833813\nHf Tc Ir\n2 1 1\ndirect\n0.000000 0.246946 0.246946 Hf\n0.000000 0.753054 0.753054 Hf\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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"Tc",
"Ir"
],
"chemical_system": "Hf-Ir-Tc",
"density": 1.293907861810803,
"density_atomic": 0.004815903211534087,
"volume": 830.5814764756901,
"volume_molar": 125.04696409963087,
"formula_full": "Hf2 Tc1 Ir1",
"formula_reduced": "Hf2TcIr",
"formula_anonymous": "ABC2",
"energy": -25.96902254,
"energy_per_atom": -6.492255635,
"energy_above_hull": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:37.479000Z",
"spacegroup": 71
},
{
"id": "mp-27283",
"created_at": "2022-09-04T14:44:04.419329Z",
"structure_string": "Tl4 Pb8 Cl20\n1.0\n8.092396 0.000000 0.000000\n0.000000 9.043365 0.000000\n0.000000 0.011763 12.782972\nTl Pb Cl\n4 8 20\ndirect\n0.953504 0.512461 0.831624 Tl\n0.453504 0.487539 0.668376 Tl\n0.046496 0.487539 0.168376 Tl\n0.546496 0.512461 0.331624 Tl\n0.503838 0.007738 0.324645 Pb\n0.003838 0.992262 0.175355 Pb\n0.496162 0.992262 0.675355 Pb\n0.996162 0.007738 0.824645 Pb\n0.561938 0.252524 0.004594 Pb\n0.061938 0.747476 0.495406 Pb\n0.438062 0.747476 0.995406 Pb\n0.938062 0.252524 0.504594 Pb\n0.846689 0.776725 0.312824 Cl\n0.346689 0.223275 0.187176 Cl\n0.153311 0.223275 0.687176 Cl\n0.653311 0.776725 0.812824 Cl\n0.815438 0.228371 0.281939 Cl\n0.315438 0.771629 0.218061 Cl\n0.184562 0.771629 0.718061 Cl\n0.684562 0.228371 0.781939 Cl\n0.673828 0.536655 0.082721 Cl\n0.173828 0.463345 0.417279 Cl\n0.326172 0.463345 0.917279 Cl\n0.826172 0.536655 0.582721 Cl\n0.835297 0.960163 0.600048 Cl\n0.335297 0.039837 0.899952 Cl\n0.164703 0.039837 0.399952 Cl\n0.664703 0.960163 0.100048 Cl\n0.954887 0.216590 0.001939 Cl\n0.454887 0.783410 0.498061 Cl\n0.045113 0.783410 0.998061 Cl\n0.545113 0.216590 0.501939 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Pb",
"Cl"
],
"chemical_system": "Cl-Pb-Tl",
"density": 5.652095403746244,
"density_atomic": 0.03420668230515322,
"volume": 935.4897301799778,
"volume_molar": 17.605158858369517,
"formula_full": "Tl4 Pb8 Cl20",
"formula_reduced": "TlPb2Cl5",
"formula_anonymous": "AB2C5",
"energy": -124.59738622,
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"energy_above_hull": null,
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"band_gap": 3.4637,
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"total_magnetization": 5.18e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.426000Z",
"spacegroup": 14
}
]
}