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{
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{
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"structure_string": "Na10 Lu2 H8 C8 O28\n1.0\n7.645634 0.000000 0.000000\n0.000000 7.645634 0.000000\n0.000000 0.000000 11.670033\nNa Lu H C O\n10 2 8 8 28\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.318660 0.823807 0.707758 Na\n0.818660 0.676193 0.792242 Na\n0.681340 0.176193 0.707758 Na\n0.181340 0.323807 0.792242 Na\n0.823807 0.681340 0.292242 Na\n0.676193 0.181340 0.207758 Na\n0.176193 0.318660 0.292242 Na\n0.323807 0.818660 0.207758 Na\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.579007 0.934845 0.882971 H\n0.079007 0.565155 0.617029 H\n0.420993 0.065155 0.882971 H\n0.920993 0.434845 0.617029 H\n0.934845 0.420993 0.117029 H\n0.565155 0.920993 0.382971 H\n0.065155 0.579007 0.117029 H\n0.434845 0.079007 0.382971 H\n0.319910 0.215754 0.578072 C\n0.819910 0.284246 0.921928 C\n0.680090 0.784246 0.578072 C\n0.180090 0.715754 0.921928 C\n0.215754 0.680090 0.421928 C\n0.284246 0.180090 0.078072 C\n0.784246 0.319910 0.421928 C\n0.715754 0.819910 0.078072 C\n0.500000 0.000000 0.830800 O\n0.000000 0.500000 0.669200 O\n0.000000 0.500000 0.169200 O\n0.500000 0.000000 0.330800 O\n0.248858 0.664417 0.532868 O\n0.748858 0.835583 0.967132 O\n0.751142 0.335583 0.532868 O\n0.251142 0.164417 0.967132 O\n0.664417 0.751142 0.467132 O\n0.835583 0.251142 0.032868 O\n0.335583 0.248858 0.467132 O\n0.164417 0.748858 0.032868 O\n0.406503 0.323451 0.645727 O\n0.906503 0.176549 0.854273 O\n0.593497 0.676549 0.645727 O\n0.093497 0.823451 0.854273 O\n0.323451 0.593497 0.354273 O\n0.176549 0.093497 0.145727 O\n0.676549 0.406503 0.354273 O\n0.823451 0.906503 0.145727 O\n0.227346 0.092241 0.617649 O\n0.727346 0.407759 0.882351 O\n0.772654 0.907759 0.617649 O\n0.272654 0.592241 0.882351 O\n0.092241 0.772654 0.382351 O\n0.407759 0.272654 0.117649 O\n0.907759 0.227346 0.382351 O\n0.592241 0.727346 0.117649 O\n",
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{
"id": "mp-558303",
"created_at": "2022-09-04T14:43:39.017976Z",
"structure_string": "Ce6 Cu2 Ge2 S14\n1.0\n5.098950 -8.831641 0.000000\n5.098950 8.831641 0.000000\n0.000000 0.000000 5.863652\nCe Cu Ge S\n6 2 2 14\ndirect\n0.770129 0.643415 0.250722 Ce\n0.356585 0.126714 0.250722 Ce\n0.126714 0.770129 0.750722 Ce\n0.643415 0.873286 0.750722 Ce\n0.873286 0.229871 0.250722 Ce\n0.229871 0.356585 0.750722 Ce\n0.000000 0.000000 0.223020 Cu\n0.000000 0.000000 0.723020 Cu\n0.666667 0.333333 0.831644 Ge\n0.333333 0.666667 0.331644 Ge\n0.666667 0.333333 0.454353 S\n0.519793 0.416944 0.986247 S\n0.250873 0.088996 0.735359 S\n0.583056 0.102849 0.986247 S\n0.749127 0.911004 0.235359 S\n0.911004 0.161877 0.735359 S\n0.088996 0.838123 0.235359 S\n0.838123 0.749127 0.735359 S\n0.333333 0.666667 0.954353 S\n0.161877 0.250873 0.235359 S\n0.102849 0.519793 0.486247 S\n0.480207 0.583056 0.486247 S\n0.897151 0.480207 0.986247 S\n0.416944 0.897151 0.486247 S\n",
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{
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"structure_string": "Sr6 Rh6 N10\n1.0\n6.329064 -0.351672 -0.468474\n-1.120843 7.765002 0.344047\n-2.604200 -2.809368 7.445830\nSr Rh N\n6 6 10\ndirect\n0.737510 0.406537 0.590520 Sr\n0.262490 0.593463 0.409480 Sr\n0.674514 0.847991 0.886499 Sr\n0.325486 0.152009 0.113501 Sr\n0.719003 0.680509 0.237367 Sr\n0.280997 0.319491 0.762633 Sr\n0.860906 0.345184 0.999186 Rh\n0.139094 0.654816 0.000814 Rh\n0.746190 0.990007 0.584696 Rh\n0.253810 0.009993 0.415304 Rh\n0.076438 0.810342 0.683880 Rh\n0.923562 0.189658 0.316120 Rh\n0.911299 0.148947 0.835245 N\n0.088701 0.851053 0.164755 N\n0.719631 0.729428 0.577632 N\n0.280369 0.270572 0.422368 N\n0.724918 0.513881 0.902062 N\n0.275082 0.486119 0.097938 N\n0.294683 0.958200 0.630216 N\n0.705317 0.041800 0.369784 N\n0.208601 0.638347 0.782317 N\n0.791399 0.361653 0.217683 N\n",
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{
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"created_at": "2022-09-04T14:43:39.073917Z",
"structure_string": "Li2 V4 P8 H4 O32\n1.0\n4.900559 -7.926939 -0.003913\n4.851693 7.898870 0.011475\n3.016853 -0.001702 7.135766\nLi V P H O\n2 4 8 4 32\ndirect\n0.460190 0.092829 0.347614 Li\n0.042225 0.411492 0.652678 Li\n0.248557 0.249309 0.500377 V\n0.499307 0.997667 0.994885 V\n0.996545 0.500546 0.014775 V\n0.755121 0.753529 0.497194 V\n0.259686 0.606456 0.267791 P\n0.754702 0.104858 0.269112 P\n0.643656 0.498538 0.227588 P\n0.146012 0.000398 0.227337 P\n0.355662 0.506423 0.765455 P\n0.852178 0.005277 0.767702 P\n0.740585 0.396265 0.737936 P\n0.240571 0.893098 0.739728 P\n0.757494 0.266522 0.513818 H\n0.254097 0.762560 0.510682 H\n0.486422 0.495360 0.987764 H\n0.984850 0.991326 0.988507 H\n0.116687 0.064329 0.052485 O\n0.172435 0.118659 0.351362 O\n0.010693 0.185527 0.643642 O\n0.224207 0.050704 0.687175 O\n0.628979 0.076605 0.156489 O\n0.133494 0.577852 0.148675 O\n0.271830 0.444918 0.314497 O\n0.492415 0.316511 0.356953 O\n0.680789 0.135486 0.441223 O\n0.182967 0.628382 0.446731 O\n0.325640 0.382791 0.649417 O\n0.190787 0.517163 0.814386 O\n0.695247 0.024469 0.814606 O\n0.622509 0.567429 0.049067 O\n0.930148 0.268387 0.136313 O\n0.431409 0.764331 0.137739 O\n0.566702 0.238897 0.861770 O\n0.067607 0.727931 0.862361 O\n0.376719 0.433971 0.947512 O\n0.809792 0.481335 0.173786 O\n0.305122 0.981347 0.191567 O\n0.676279 0.617020 0.348606 O\n0.822833 0.372296 0.558013 O\n0.315132 0.871962 0.554190 O\n0.518271 0.680502 0.636534 O\n0.729873 0.559624 0.676355 O\n0.871581 0.424994 0.843558 O\n0.363854 0.916094 0.851921 O\n0.775119 0.946125 0.320405 O\n0.980636 0.822736 0.362611 O\n0.828274 0.885334 0.647130 O\n0.875649 0.929131 0.946445 O\n",
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"structure_string": "Zr5 Ti5 Pb6\n1.0\n-0.001924 -0.003333 -5.780377\n-4.313922 -7.471932 -0.005616\n-4.221682 7.418677 0.002808\nZr Ti Pb\n5 5 6\ndirect\n0.750199 0.761522 0.763176 Zr\n0.750199 0.998347 0.236824 Zr\n0.249851 0.757365 0.000000 Zr\n0.249790 0.233852 0.234697 Zr\n0.249790 0.999155 0.765303 Zr\n0.499928 0.333460 0.664280 Ti\n0.499928 0.669180 0.335720 Ti\n0.000134 0.669288 0.335767 Ti\n0.000134 0.333521 0.664233 Ti\n0.750212 0.249779 0.000000 Ti\n0.750059 0.594999 0.000000 Pb\n0.749966 0.395884 0.388917 Pb\n0.749966 0.006967 0.611083 Pb\n0.249867 0.397563 0.000000 Pb\n0.249989 0.598771 0.598425 Pb\n0.249989 0.000346 0.401575 Pb\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ti",
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],
"chemical_system": "Pb-Ti-Zr",
"density": 8.763825337401585,
"density_atomic": 0.04355761271283477,
"volume": 367.329589559563,
"volume_molar": 13.825690585254469,
"formula_full": "Zr5 Ti5 Pb6",
"formula_reduced": "Zr5Ti5Pb6",
"formula_anonymous": "A5B5C6",
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"updated_at": "2021-11-28T01:36:14.989000Z",
"spacegroup": 38
},
{
"id": "mp-1183448",
"created_at": "2022-09-04T14:43:52.010277Z",
"structure_string": "Ca2 Cd1 Ga1\n1.0\n0.000000 3.758954 3.758954\n3.758954 0.000000 3.758954\n3.758954 3.758954 0.000000\nCa Cd Ga\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ca-Cd-Ga",
"density": 4.10015053233025,
"density_atomic": 0.03765554714463322,
"volume": 106.22604910336808,
"volume_molar": 15.992705501978861,
"formula_full": "Ca2 Cd1 Ga1",
"formula_reduced": "Ca2CdGa",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:21.187000Z",
"spacegroup": 225
},
{
"id": "mp-1043413",
"created_at": "2022-09-04T14:43:39.057850Z",
"structure_string": "Sr4 Cr2 Cu4 O14\n1.0\n-2.580587 2.655392 12.536070\n2.580587 -2.655392 12.536070\n2.580587 2.655392 -12.536070\nSr Cr Cu O\n4 2 4 14\ndirect\n0.636584 0.624802 0.970927 Sr\n0.363416 0.334343 0.988218 Sr\n0.153875 0.124802 0.988218 Sr\n0.846125 0.834343 0.970927 Sr\n0.181637 0.797779 0.479416 Cr\n0.818363 0.297779 0.616142 Cr\n0.563306 0.038674 0.479889 Cu\n0.436694 0.916584 0.475368 Cu\n0.058785 0.538674 0.475368 Cu\n0.941215 0.416584 0.479889 Cu\n0.858790 0.654047 0.012837 O\n0.141210 0.154047 0.795257 O\n0.326009 0.303345 0.478423 O\n0.673991 0.152414 0.977336 O\n0.324922 0.803345 0.977336 O\n0.675078 0.652414 0.478423 O\n0.827838 0.805510 0.477536 O\n0.172162 0.649698 0.977672 O\n0.827975 0.305510 0.977672 O\n0.172025 0.149698 0.477536 O\n0.229285 0.646101 0.502916 O\n0.770715 0.273630 0.416816 O\n0.643185 0.146101 0.416816 O\n0.356815 0.773630 0.502916 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-O-Sr",
"density": 4.507110649198827,
"density_atomic": 0.06984618569131928,
"volume": 343.61217813763596,
"volume_molar": 8.622003764979327,
"formula_full": "Sr4 Cr2 Cu4 O14",
"formula_reduced": "Sr2CrCu2O7",
"formula_anonymous": "AB2C2D7",
"energy": -156.57140056999998,
"energy_per_atom": -6.5238083570833325,
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"updated_at": "2021-11-28T01:36:21.247000Z",
"spacegroup": 46
},
{
"id": "mp-1308491",
"created_at": "2022-09-04T14:43:39.200608Z",
"structure_string": "Li10 Mn8 O16\n1.0\n5.821149 0.009432 -0.000434\n-2.895862 8.800071 -4.950273\n2.914886 2.891680 4.864536\nLi Mn O\n10 8 16\ndirect\n0.000970 0.250586 0.249488 Li\n0.999418 0.749634 0.750397 Li\n0.903310 0.395643 0.576960 Li\n0.918052 0.913563 0.066562 Li\n0.082295 0.586409 0.432669 Li\n0.096433 0.104786 0.923681 Li\n0.500001 0.250045 0.750417 Li\n0.500001 0.749889 0.249875 Li\n0.999614 0.749666 0.249737 Li\n0.000108 0.250345 0.750368 Li\n0.498531 0.996436 0.999399 Mn\n0.501682 0.503671 0.500275 Mn\n0.508501 0.003409 0.488407 Mn\n0.491446 0.496542 0.011516 Mn\n0.005717 0.002572 0.489912 Mn\n0.994259 0.497246 0.010053 Mn\n0.500022 0.250047 0.250193 Mn\n0.499920 0.749982 0.750077 Mn\n0.746765 0.121571 0.608612 O\n0.736229 0.616444 0.119766 O\n0.262974 0.883932 0.380264 O\n0.253603 0.377589 0.891709 O\n0.730824 0.876321 0.394367 O\n0.726119 0.374148 0.900512 O\n0.272695 0.125259 0.599647 O\n0.270330 0.624137 0.105318 O\n0.260914 0.869387 0.884315 O\n0.253786 0.389529 0.390260 O\n0.733578 0.873581 0.868342 O\n0.750467 0.391974 0.378581 O\n0.249554 0.107981 0.121696 O\n0.266708 0.626582 0.631216 O\n0.745749 0.110300 0.110427 O\n0.739424 0.630794 0.614981 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8196421430913974,
"density_atomic": 0.10224571879773665,
"volume": 332.5322605170304,
"volume_molar": 5.889870823748669,
"formula_full": "Li10 Mn8 O16",
"formula_reduced": "Li5Mn4O8",
"formula_anonymous": "A4B5C8",
"energy": -241.49721574,
"energy_per_atom": -7.102859286470588,
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"updated_at": "2021-11-28T01:36:16.816000Z",
"spacegroup": 2
}
]
}