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{
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{
"id": "mp-555884",
"created_at": "2022-09-04T14:44:04.353437Z",
"structure_string": "Er4 Cu4 Te8 Cl4 O24\n1.0\n14.956528 0.000000 0.000000\n0.000000 5.418769 0.000000\n0.000000 1.561106 9.149368\nEr Cu Te Cl O\n4 4 8 4 24\ndirect\n0.413440 0.745653 0.025665 Er\n0.913440 0.254347 0.474335 Er\n0.586560 0.254347 0.974335 Er\n0.086560 0.745653 0.525665 Er\n0.775546 0.272322 0.174050 Cu\n0.275546 0.727678 0.325950 Cu\n0.724454 0.272322 0.674050 Cu\n0.224454 0.727678 0.825950 Cu\n0.348000 0.254746 0.781176 Te\n0.652000 0.745254 0.218824 Te\n0.587239 0.780058 0.705570 Te\n0.152000 0.254746 0.281176 Te\n0.087239 0.219942 0.794430 Te\n0.848000 0.745254 0.718824 Te\n0.412761 0.219942 0.294430 Te\n0.912761 0.780058 0.205570 Te\n0.895611 0.269912 0.944570 Cl\n0.104389 0.730088 0.055430 Cl\n0.604389 0.269912 0.444570 Cl\n0.395611 0.730088 0.555430 Cl\n0.017548 0.372998 0.633590 O\n0.639088 0.038787 0.795529 O\n0.482452 0.372998 0.133590 O\n0.517548 0.627002 0.866410 O\n0.678145 0.532137 0.773877 O\n0.787969 0.016277 0.594214 O\n0.674633 0.498053 0.098589 O\n0.825367 0.498053 0.598589 O\n0.860912 0.038787 0.295529 O\n0.325367 0.501947 0.901411 O\n0.712031 0.016277 0.094214 O\n0.287969 0.983723 0.905786 O\n0.321855 0.467863 0.226123 O\n0.178145 0.467863 0.726123 O\n0.360912 0.961213 0.204471 O\n0.956193 0.878041 0.626197 O\n0.139088 0.961213 0.704471 O\n0.456193 0.121959 0.873803 O\n0.821855 0.532137 0.273877 O\n0.543807 0.878041 0.126197 O\n0.212031 0.983723 0.405786 O\n0.982452 0.627002 0.366410 O\n0.043807 0.121959 0.373803 O\n0.174633 0.501947 0.401411 O\n",
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],
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"volume": 741.5194069541797,
"volume_molar": 10.148941465794984,
"formula_full": "Er4 Cu4 Te8 Cl4 O24",
"formula_reduced": "ErCuTe2ClO6",
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"updated_at": "2021-11-28T01:36:21.044000Z",
"spacegroup": 14
},
{
"id": "mp-1174745",
"created_at": "2022-09-04T14:44:04.394907Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.906744 0.000000 0.000000\n-0.127829 9.799320 0.000000\n-1.346685 -4.067583 8.855441\nLi Mn Co O\n8 2 4 14\ndirect\n0.090341 0.775559 0.148147 Li\n0.783367 0.624995 0.551878 Li\n0.508020 0.503553 0.012829 Li\n0.205730 0.361334 0.425573 Li\n0.916851 0.225765 0.860235 Li\n0.627417 0.080552 0.286970 Li\n0.363414 0.925635 0.712912 Li\n0.142739 0.573939 0.281468 Li\n0.001097 0.003089 0.002319 Mn\n0.723183 0.847298 0.421297 Mn\n0.423975 0.710293 0.853086 Co\n0.848995 0.428946 0.714095 Co\n0.578921 0.309513 0.159380 Co\n0.283911 0.142848 0.575487 Co\n0.526418 0.905007 0.062215 O\n0.254610 0.762691 0.493005 O\n0.958572 0.604597 0.916588 O\n0.673105 0.452020 0.347491 O\n0.376796 0.321851 0.776388 O\n0.094327 0.170794 0.194987 O\n0.834293 0.032377 0.629006 O\n0.625850 0.695712 0.230724 O\n0.316535 0.534250 0.648541 O\n0.038974 0.382641 0.072628 O\n0.726021 0.245714 0.509916 O\n0.474661 0.094933 0.938573 O\n0.201711 0.954955 0.369440 O\n0.900165 0.829141 0.804824 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 4.115337496382213,
"density_atomic": 0.11100565732147147,
"volume": 252.23939640222326,
"volume_molar": 5.425075536970094,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.39453216,
"energy_per_atom": -6.514090434285714,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:25.895000Z",
"spacegroup": 1
},
{
"id": "mp-1212288",
"created_at": "2022-09-04T14:44:04.396492Z",
"structure_string": "Ho4 Sb4 O16\n1.0\n5.384911 -0.270900 0.045110\n0.088170 7.572418 1.206396\n-0.172869 -0.004709 7.560579\nHo Sb O\n4 4 16\ndirect\n0.258292 0.137012 0.620231 Ho\n0.741708 0.862988 0.379769 Ho\n0.212810 0.158602 0.109434 Ho\n0.787190 0.841398 0.890566 Ho\n0.239827 0.660273 0.195105 Sb\n0.760173 0.339727 0.804895 Sb\n0.729164 0.331982 0.307546 Sb\n0.270836 0.668018 0.692454 Sb\n0.084567 0.436797 0.687700 O\n0.915434 0.563203 0.312300 O\n0.611345 0.317422 0.559673 O\n0.388655 0.682578 0.440327 O\n0.875783 0.335046 0.060222 O\n0.124217 0.664954 0.939778 O\n0.399377 0.426397 0.202770 O\n0.600623 0.573603 0.797230 O\n0.044544 0.884417 0.170784 O\n0.955456 0.115583 0.829216 O\n0.523516 0.106472 0.310486 O\n0.476484 0.893528 0.689514 O\n0.459176 0.198161 0.879430 O\n0.540824 0.801839 0.120570 O\n0.002636 0.169220 0.380633 O\n0.997364 0.830780 0.619367 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ho-O-Sb",
"density": 7.547476106302329,
"density_atomic": 0.07776480611695422,
"volume": 308.62290023465437,
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"formula_full": "Ho4 Sb4 O16",
"formula_reduced": "HoSbO4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:36:23.112000Z",
"spacegroup": 2
},
{
"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",
"nsites": 25,
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"elements": [
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"Cr",
"Cu",
"W",
"O"
],
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"density": 7.318317543317157,
"density_atomic": 0.08962260676774382,
"volume": 278.94747655340217,
"volume_molar": 6.71944387380555,
"formula_full": "Li1 Cr2 Cu2 W4 O16",
"formula_reduced": "LiCr2Cu2(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -209.51404077,
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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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"formula_full": "Nb12 Te32 I28 O4",
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{
"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",
"nsites": 14,
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],
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"volume_molar": 7.627003657259878,
"formula_full": "Ba1 Na2 Mg1 P2 O8",
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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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"formula_full": "Ca2 Fe6 P8 O28",
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{
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