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{
"id": "mp-8175",
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{
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{
"id": "mp-817649",
"created_at": "2022-09-04T14:48:12.060601Z",
"structure_string": "Ba16 Co14 O38\n1.0\n10.677467 0.000000 0.000000\n-4.525034 9.694429 0.000000\n-2.994198 -4.891209 10.197768\nBa Co O\n16 14 38\ndirect\n0.001447 0.004287 0.331275 Ba\n0.356643 0.596729 0.677506 Ba\n0.885602 0.099616 0.162543 Ba\n0.857555 0.136580 0.662568 Ba\n0.747602 0.257182 0.831059 Ba\n0.465486 0.459501 0.359616 Ba\n0.535773 0.541065 0.818019 Ba\n0.757989 0.260899 0.316671 Ba\n0.355195 0.611555 0.175660 Ba\n0.166607 0.878322 0.660709 Ba\n0.626885 0.407389 0.161693 Ba\n0.213443 0.707776 0.858697 Ba\n0.019598 0.004264 0.813751 Ba\n0.306370 0.790333 0.313423 Ba\n0.122841 0.861968 0.176117 Ba\n0.613588 0.370957 0.674866 Ba\n0.175119 0.872244 0.995540 Co\n0.838552 0.145805 0.998491 Co\n0.415031 0.547593 0.006099 Co\n0.297290 0.664896 0.506999 Co\n0.714067 0.300645 0.002391 Co\n0.271196 0.686690 0.006584 Co\n0.566773 0.434268 0.006003 Co\n0.044965 0.959895 0.506304 Co\n0.438836 0.525899 0.505935 Co\n0.186905 0.818806 0.505442 Co\n0.616618 0.425969 0.494660 Co\n0.738503 0.254159 0.510588 Co\n0.889514 0.085836 0.497327 Co\n0.956474 0.978512 0.011178 Co\n0.234011 0.766595 0.073523 O\n0.465879 0.963393 0.357564 O\n0.343611 0.111888 0.416199 O\n0.989837 0.468525 0.845070 O\n0.135168 0.409241 0.144382 O\n0.606380 0.940358 0.636547 O\n0.860915 0.592969 0.918326 O\n0.903642 0.740235 0.132824 O\n0.909831 0.684307 0.644357 O\n0.549357 0.018866 0.068684 O\n0.990200 0.575303 0.070275 O\n0.517747 0.500368 0.573194 O\n0.792425 0.219874 0.072918 O\n0.398508 0.629871 0.421421 O\n0.429763 0.157752 0.144953 O\n0.743772 0.720168 0.347592 O\n0.308315 0.236048 0.574649 O\n0.194704 0.229543 0.357420 O\n0.285723 0.258553 0.071478 O\n0.449746 0.984110 0.856970 O\n0.713424 0.713651 0.857412 O\n0.905328 0.600101 0.420771 O\n0.106389 0.958527 0.922268 O\n0.276697 0.750645 0.571342 O\n0.389848 0.161417 0.913121 O\n0.154871 0.383899 0.646546 O\n0.962478 0.046420 0.571566 O\n0.500200 0.527240 0.071698 O\n0.763096 0.796418 0.573779 O\n0.124989 0.279000 0.929598 O\n0.022551 0.374148 0.425994 O\n0.690779 0.334473 0.425575 O\n0.462923 0.119821 0.652145 O\n0.885607 0.073821 0.927409 O\n0.384722 0.653621 0.918547 O\n0.006552 0.535433 0.572460 O\n0.847798 0.122184 0.415008 O\n0.667285 0.825776 0.158572 O\n",
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"volume": 1055.590807796826,
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"formula_full": "Ba16 Co14 O38",
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{
"id": "mp-8177",
"created_at": "2022-09-04T14:39:07.527965Z",
"structure_string": "Hg1 F2\n1.0\n0.000000 2.826404 2.826404\n2.826404 0.000000 2.826404\n2.826404 2.826404 0.000000\nHg F\n1 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 F\n0.750000 0.750000 0.750000 F\n",
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"density": 8.773296534472575,
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"volume": 45.15779345264638,
"volume_molar": 9.064886286094763,
"formula_full": "Hg1 F2",
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"updated_at": "2021-11-28T01:34:29.713000Z",
"spacegroup": 225
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{
"id": "mp-8179",
"created_at": "2022-09-04T14:46:11.655161Z",
"structure_string": "Li2 Tl2 O4\n1.0\n-2.317934 2.317934 4.652337\n2.317934 -2.317934 4.652337\n2.317934 2.317934 -4.652337\nLi Tl O\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Tl\n0.243437 0.243437 0.000000 O\n0.756563 0.756563 0.000000 O\n0.993437 0.493437 0.500000 O\n0.506563 0.006563 0.500000 O\n",
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"formula_full": "Li2 Tl2 O4",
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{
"id": "mp-817963",
"created_at": "2022-09-04T14:39:16.679105Z",
"structure_string": "P2 W2 O8 F2\n1.0\n5.385068 0.000000 0.000000\n-0.466733 5.361309 0.000000\n-2.171441 -2.719501 6.897828\nP W O F\n2 2 8 2\ndirect\n0.425137 0.591029 0.761965 P\n0.574863 0.408971 0.238035 P\n0.000000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.278324 0.582240 0.115670 O\n0.739602 0.642640 0.100832 O\n0.653555 0.409802 0.384493 O\n0.635637 0.996287 0.349766 O\n0.260398 0.357360 0.899168 O\n0.346445 0.590198 0.615507 O\n0.364363 0.003713 0.650234 O\n0.721676 0.417760 0.884330 O\n0.146691 0.799302 0.264799 F\n0.853309 0.200698 0.735201 F\n",
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"density": 4.966422195316164,
"density_atomic": 0.07029972797172242,
"volume": 199.14728554328696,
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"formula_full": "P2 W2 O8 F2",
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{
"id": "mp-817982",
"created_at": "2022-09-04T14:47:18.847334Z",
"structure_string": "Mn4 Se4 O16\n1.0\n4.920701 0.000000 0.000000\n0.000000 5.817336 0.000000\n0.000000 0.000000 12.776769\nMn Se O\n4 4 16\ndirect\n0.607006 0.750000 0.771816 Mn\n0.892994 0.750000 0.271816 Mn\n0.392994 0.250000 0.228184 Mn\n0.107006 0.250000 0.728184 Mn\n0.944680 0.250000 0.397263 Se\n0.555320 0.250000 0.897263 Se\n0.055320 0.750000 0.602737 Se\n0.444680 0.750000 0.102737 Se\n0.614502 0.250000 0.359660 O\n0.885498 0.250000 0.859660 O\n0.385498 0.750000 0.640340 O\n0.114502 0.750000 0.140340 O\n0.604484 0.533481 0.176857 O\n0.895516 0.966519 0.676857 O\n0.395516 0.033481 0.823143 O\n0.104484 0.466519 0.323143 O\n0.395516 0.466519 0.823143 O\n0.104484 0.033481 0.323143 O\n0.604484 0.966519 0.176857 O\n0.895516 0.533481 0.676857 O\n0.823262 0.750000 0.880003 O\n0.676738 0.750000 0.380003 O\n0.176738 0.250000 0.119997 O\n0.323262 0.250000 0.619997 O\n",
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{
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"structure_string": "Fe1 As2 Pb4 Cl4 O8\n1.0\n6.640069 0.000000 0.000000\n-2.231670 10.110930 0.000000\n-0.130232 -0.687313 5.522867\nFe As Pb Cl O\n1 2 4 4 8\ndirect\n0.000000 0.000000 0.500000 Fe\n0.297968 0.202543 0.687257 As\n0.702032 0.797457 0.312743 As\n0.542054 0.759150 0.794823 Pb\n0.457946 0.240850 0.205177 Pb\n0.162042 0.666179 0.892068 Pb\n0.837958 0.333821 0.107932 Pb\n0.609910 0.278927 0.644710 Cl\n0.390090 0.721073 0.355290 Cl\n0.874039 0.858617 0.792298 Cl\n0.125961 0.141383 0.207702 Cl\n0.361005 0.464348 0.858484 O\n0.638995 0.535652 0.141516 O\n0.353983 0.980630 0.868110 O\n0.646017 0.019370 0.131890 O\n0.128873 0.221165 0.700026 O\n0.871127 0.778835 0.299974 O\n0.107998 0.769827 0.561360 O\n0.892002 0.230173 0.438640 O\n",
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{
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"created_at": "2022-09-04T14:47:08.681786Z",
"structure_string": "Co2 P2 N2 O10\n1.0\n4.695236 0.000000 0.000000\n0.000000 5.460249 0.000000\n0.000000 0.000000 8.658367\nCo P N O\n2 2 2 10\ndirect\n0.048461 0.500000 0.019907 Co\n0.548461 0.000000 0.980093 Co\n0.610401 0.500000 0.806947 P\n0.110401 0.000000 0.193053 P\n0.160316 0.500000 0.448583 N\n0.660316 0.000000 0.551417 N\n0.291193 0.500000 0.842994 O\n0.791193 0.000000 0.157006 O\n0.670503 0.500000 0.634055 O\n0.170503 0.000000 0.365945 O\n0.769309 0.719551 0.892526 O\n0.769309 0.280449 0.892526 O\n0.269309 0.780449 0.107474 O\n0.269309 0.219551 0.107474 O\n0.834509 0.500000 0.167888 O\n0.334509 0.000000 0.832112 O\n",
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{
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"structure_string": "Si4 Rh4\n1.0\n3.110720 0.000000 0.000000\n0.000000 5.595494 0.000000\n0.000000 0.000000 6.438250\nSi Rh\n4 4\ndirect\n0.250000 0.684784 0.056218 Si\n0.750000 0.315216 0.943782 Si\n0.250000 0.184784 0.443782 Si\n0.750000 0.815216 0.556218 Si\n0.250000 0.502878 0.702653 Rh\n0.750000 0.497122 0.297347 Rh\n0.250000 0.002878 0.797347 Rh\n0.750000 0.997122 0.202653 Rh\n",
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{
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"structure_string": "Li2 N2 O6\n1.0\n5.316925 -2.382512 0.000000\n5.316925 2.382512 0.000000\n4.249323 0.000000 3.986140\nLi N O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.484175 0.015825 0.750000 O\n0.015825 0.750000 0.484175 O\n0.750000 0.484175 0.015825 O\n0.515825 0.984175 0.250000 O\n0.984175 0.250000 0.515825 O\n0.250000 0.515825 0.984175 O\n",
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.024000Z",
"spacegroup": 167
},
{
"id": "mp-8181",
"created_at": "2022-09-04T14:39:14.911968Z",
"structure_string": "Li2 Ce1 N2\n1.0\n1.795641 -3.110141 0.000000\n1.795641 3.110141 0.000000\n0.000000 0.000000 5.471570\nLi Ce N\n2 1 2\ndirect\n0.666667 0.333333 0.394251 Li\n0.333333 0.666667 0.605749 Li\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.774309 N\n0.333333 0.666667 0.225691 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Ce",
"N"
],
"chemical_system": "Ce-Li-N",
"density": 4.945453704820285,
"density_atomic": 0.08181415653850073,
"volume": 61.11411779509164,
"volume_molar": 7.360756395705253,
"formula_full": "Li2 Ce1 N2",
"formula_reduced": "Li2CeN2",
"formula_anonymous": "AB2C2",
"energy": -32.08331392,
"energy_per_atom": -6.416662784000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.36131392,
"band_gap": 1.2035999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.139000Z",
"spacegroup": 164
}
]
}