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{
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"results": [
{
"id": "mp-1214499",
"created_at": "2022-09-04T14:47:03.133050Z",
"structure_string": "Ba4 Cr4 Cd4 F28\n1.0\n2.739840 7.107375 0.000000\n-2.739840 7.107375 0.000000\n0.000000 0.410651 15.292395\nBa Cr Cd F\n4 4 4 28\ndirect\n0.647967 0.730051 0.876480 Ba\n0.352033 0.269949 0.123520 Ba\n0.269949 0.352033 0.623520 Ba\n0.730051 0.647967 0.376480 Ba\n0.385880 0.369423 0.875299 Cr\n0.614120 0.630577 0.124701 Cr\n0.630577 0.614120 0.624701 Cr\n0.369423 0.385880 0.375299 Cr\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.952947 0.047053 0.750000 Cd\n0.047053 0.952947 0.250000 Cd\n0.424445 0.748002 0.518819 F\n0.575555 0.251998 0.481181 F\n0.251998 0.575555 0.981181 F\n0.748002 0.424445 0.018819 F\n0.687085 0.813661 0.591288 F\n0.312915 0.186339 0.408712 F\n0.186339 0.312915 0.908712 F\n0.813661 0.687085 0.091288 F\n0.545348 0.124161 0.778371 F\n0.454652 0.875839 0.221629 F\n0.875839 0.454652 0.721629 F\n0.124161 0.545348 0.278371 F\n0.603609 0.383954 0.656469 F\n0.396391 0.616046 0.343531 F\n0.616046 0.396391 0.843531 F\n0.383954 0.603609 0.156469 F\n0.347266 0.896638 0.701203 F\n0.652734 0.103362 0.298797 F\n0.103362 0.652734 0.798797 F\n0.896638 0.347266 0.201203 F\n0.662373 0.068257 0.951501 F\n0.337627 0.931743 0.048499 F\n0.931743 0.337627 0.548499 F\n0.068257 0.662373 0.451501 F\n0.842452 0.032029 0.128651 F\n0.157548 0.967971 0.871349 F\n0.967971 0.157548 0.371349 F\n0.032029 0.842452 0.628651 F\n",
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"formula_full": "Ba4 Cr4 Cd4 F28",
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"updated_at": "2021-11-28T01:37:53.278000Z",
"spacegroup": 15
},
{
"id": "mp-1207683",
"created_at": "2022-09-04T14:47:03.160574Z",
"structure_string": "Tm4 Mn4 Si4\n1.0\n4.014964 0.000000 0.000000\n0.000000 6.850589 0.000000\n0.000000 0.000000 7.650363\nTm Mn Si\n4 4 4\ndirect\n0.250000 0.518534 0.183842 Tm\n0.750000 0.481466 0.816158 Tm\n0.750000 0.981466 0.683842 Tm\n0.250000 0.018534 0.316158 Tm\n0.250000 0.637567 0.557467 Mn\n0.750000 0.362433 0.442533 Mn\n0.750000 0.862433 0.057467 Mn\n0.250000 0.137567 0.942533 Mn\n0.250000 0.782170 0.885436 Si\n0.750000 0.217830 0.114564 Si\n0.750000 0.717830 0.385436 Si\n0.250000 0.282170 0.614564 Si\n",
"nsites": 12,
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"elements": [
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"Si"
],
"chemical_system": "Mn-Si-Tm",
"density": 7.953260509773895,
"density_atomic": 0.05702819622364011,
"volume": 210.42222610270102,
"volume_molar": 10.559935538525098,
"formula_full": "Tm4 Mn4 Si4",
"formula_reduced": "TmMnSi",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:37:54.811000Z",
"spacegroup": 62
},
{
"id": "mp-849619",
"created_at": "2022-09-04T14:47:03.110092Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n-5.258280 0.000000 0.000000\n2.597718 4.589768 0.000000\n-0.036737 -0.188786 -20.163927\nLi Fe B O\n3 8 8 24\ndirect\n0.359664 0.332354 0.667885 Li\n0.332209 0.356998 0.920471 Li\n0.333749 0.359127 0.418090 Li\n0.323201 0.983439 0.810542 Fe\n0.322229 0.982067 0.310223 Fe\n0.991018 0.684806 0.937471 Fe\n0.993485 0.684763 0.436684 Fe\n0.984458 0.324735 0.560210 Fe\n0.999455 0.327866 0.059537 Fe\n0.685440 0.992309 0.686550 Fe\n0.672894 0.000711 0.183962 Fe\n0.660307 0.004094 0.935940 B\n0.664616 0.004764 0.435585 B\n0.989558 0.327042 0.813264 B\n0.990475 0.328304 0.311759 B\n0.004665 0.663019 0.685757 B\n0.999720 0.659243 0.185442 B\n0.327434 0.989582 0.562673 B\n0.335240 0.997459 0.061702 B\n0.725255 0.111068 0.788268 O\n0.727381 0.117447 0.283830 O\n0.912624 0.257915 0.958817 O\n0.421629 0.032577 0.913594 O\n0.918055 0.256368 0.458625 O\n0.427424 0.035988 0.412816 O\n0.020701 0.595376 0.831634 O\n0.280479 0.221465 0.570161 O\n0.018548 0.592914 0.332377 O\n0.300734 0.235647 0.059287 O\n0.220914 0.279233 0.821632 O\n0.214886 0.273444 0.322273 O\n0.740698 0.649000 0.684172 O\n0.767169 0.702362 0.183505 O\n0.648959 0.742465 0.935086 O\n0.036168 0.425107 0.663577 O\n0.649924 0.741460 0.434045 O\n0.989580 0.402115 0.163090 O\n0.596017 0.021415 0.581365 O\n0.598480 0.019102 0.084513 O\n0.111286 0.725046 0.538098 O\n0.116376 0.727491 0.039835 O\n0.256367 0.917930 0.708408 O\n0.268423 0.878585 0.211350 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
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"B",
"O"
],
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"density": 3.200874026506619,
"density_atomic": 0.08836064900779192,
"volume": 486.64196656373724,
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"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
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"energy": -342.78474582,
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"updated_at": "2021-11-28T01:37:53.269000Z",
"spacegroup": 1
},
{
"id": "mp-1216236",
"created_at": "2022-09-04T14:47:03.175802Z",
"structure_string": "V1 Pt1\n1.0\n4.534192 -1.371776 0.000000\n4.534192 1.371776 0.000000\n4.119174 0.000000 2.339459\nV Pt\n1 1\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 2,
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"elements": [
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],
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"density": 14.037852660273506,
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"volume": 29.102382252944842,
"volume_molar": 8.762932118927989,
"formula_full": "V1 Pt1",
"formula_reduced": "VPt",
"formula_anonymous": "AB",
"energy": -15.75425018,
"energy_per_atom": -7.87712509,
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"updated_at": "2021-11-28T01:37:53.350000Z",
"spacegroup": 166
},
{
"id": "mp-1185725",
"created_at": "2022-09-04T14:47:03.177866Z",
"structure_string": "Mg16 Pa1 Al12\n1.0\n7.448781 -4.300556 3.040952\n0.000000 8.601112 3.040952\n-7.448781 -4.300556 3.040952\nMg Pa Al\n16 1 12\ndirect\n0.320878 0.604450 0.999999 Mg\n0.362063 0.000000 0.000000 Mg\n0.000000 0.362063 0.000000 Mg\n0.604449 0.320878 0.000000 Mg\n0.679122 0.679122 0.283571 Mg\n0.604450 0.000000 0.320878 Mg\n0.999999 0.604450 0.320878 Mg\n0.000000 0.000000 0.362063 Mg\n0.716430 0.395551 0.395550 Mg\n0.395551 0.716430 0.395551 Mg\n0.000000 0.320878 0.604449 Mg\n0.320878 0.000000 0.604450 Mg\n0.637936 0.637936 0.637936 Mg\n0.679122 0.283571 0.679122 Mg\n0.283571 0.679122 0.679122 Mg\n0.395550 0.395551 0.716430 Mg\n0.000000 0.000000 0.000000 Pa\n0.814515 0.633388 0.000000 Al\n0.633388 0.814514 0.000000 Al\n0.366613 0.366613 0.181127 Al\n0.818872 0.185485 0.185485 Al\n0.185485 0.818872 0.185485 Al\n0.366613 0.181127 0.366613 Al\n0.181127 0.366613 0.366613 Al\n0.814515 0.000000 0.633388 Al\n0.000000 0.814514 0.633388 Al\n0.000000 0.633388 0.814515 Al\n0.633388 0.000000 0.814515 Al\n0.185485 0.185485 0.818872 Al\n",
"nsites": 29,
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"elements": [
"Mg",
"Pa",
"Al"
],
"chemical_system": "Al-Mg-Pa",
"density": 2.6810802945236576,
"density_atomic": 0.04961664211381256,
"volume": 584.4813103933693,
"volume_molar": 12.137340423372834,
"formula_full": "Mg16 Pa1 Al12",
"formula_reduced": "Mg16PaAl12",
"formula_anonymous": "AB12C16",
"energy": -81.23246744,
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"updated_at": "2021-11-28T01:37:51.877000Z",
"spacegroup": 217
},
{
"id": "mp-849678",
"created_at": "2022-09-04T14:47:03.373361Z",
"structure_string": "Li8 Fe16 O4 F32\n1.0\n4.601588 7.617710 0.000000\n-4.601588 7.617710 0.000000\n0.000000 0.932066 10.633720\nLi Fe O F\n8 16 4 32\ndirect\n0.670406 0.675383 0.708141 Li\n0.675383 0.670406 0.208141 Li\n0.008756 0.000456 0.495135 Li\n0.000456 0.008756 0.995135 Li\n0.352188 0.324067 0.797223 Li\n0.324067 0.352188 0.297223 Li\n0.300420 0.000900 0.745293 Li\n0.000900 0.300420 0.245293 Li\n0.992350 0.687100 0.755266 Fe\n0.687100 0.992350 0.255266 Fe\n0.667558 0.907306 0.942555 Fe\n0.907306 0.667558 0.442555 Fe\n0.847907 0.493939 0.955293 Fe\n0.493939 0.847907 0.455293 Fe\n0.359401 0.688662 0.947851 Fe\n0.688662 0.359401 0.447851 Fe\n0.837342 0.158011 0.748948 Fe\n0.158011 0.837342 0.248948 Fe\n0.320525 0.648183 0.530258 Fe\n0.648183 0.320525 0.030258 Fe\n0.519153 0.146407 0.543983 Fe\n0.146407 0.519153 0.043983 Fe\n0.058441 0.355939 0.583955 Fe\n0.355939 0.058441 0.083955 Fe\n0.783237 0.706492 0.853276 O\n0.914558 0.587051 0.618846 O\n0.706492 0.783237 0.353276 O\n0.587051 0.914558 0.118846 O\n0.934184 0.926526 0.663600 F\n0.926526 0.934184 0.163600 F\n0.567039 0.911141 0.618299 F\n0.911141 0.567039 0.118299 F\n0.429490 0.765961 0.794218 F\n0.733059 0.392430 0.838899 F\n0.765961 0.429490 0.294218 F\n0.392430 0.733059 0.338899 F\n0.263085 0.905324 0.553547 F\n0.577853 0.578317 0.554391 F\n0.904080 0.239842 0.563422 F\n0.905324 0.263085 0.053547 F\n0.578317 0.577853 0.054391 F\n0.239842 0.904080 0.063422 F\n0.753552 0.093947 0.931681 F\n0.401819 0.430971 0.952032 F\n0.102850 0.744061 0.931722 F\n0.093947 0.753552 0.431681 F\n0.430971 0.401819 0.452032 F\n0.744061 0.102850 0.431722 F\n0.593005 0.234987 0.686310 F\n0.249403 0.571748 0.694476 F\n0.234987 0.593005 0.186310 F\n0.571748 0.249403 0.194476 F\n0.111748 0.426893 0.884178 F\n0.411422 0.089718 0.888041 F\n0.426893 0.111748 0.384178 F\n0.284407 0.213809 0.650281 F\n0.089718 0.411422 0.388041 F\n0.213809 0.284407 0.150281 F\n0.067226 0.077961 0.818878 F\n0.077961 0.067226 0.318878 F\n",
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],
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"formula_full": "Li8 Fe16 O4 F32",
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"energy": -381.93183023,
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"updated_at": "2021-11-28T01:37:53.456000Z",
"spacegroup": 9
},
{
"id": "mp-705376",
"created_at": "2022-09-04T14:47:03.412682Z",
"structure_string": "Li2 Fe10 P16 O56\n1.0\n9.458399 0.000000 0.000000\n-4.700613 -9.644107 0.000000\n-3.678037 0.624782 -12.166922\nLi Fe P O\n2 10 16 56\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.513157 0.759370 0.072273 Fe\n0.910336 0.286125 0.378503 Fe\n0.097010 0.702030 0.108519 Fe\n0.089664 0.713875 0.621497 Fe\n0.179187 0.987933 0.257254 Fe\n0.902990 0.297970 0.891481 Fe\n0.486843 0.240630 0.927727 Fe\n0.820813 0.012067 0.742746 Fe\n0.515277 0.251065 0.434091 Fe\n0.484723 0.748935 0.565909 Fe\n0.188715 0.455447 0.596678 P\n0.835307 0.704595 0.206494 P\n0.563138 0.194057 0.689351 P\n0.436862 0.805943 0.310649 P\n0.209987 0.455086 0.098117 P\n0.292981 0.951161 0.536026 P\n0.201389 0.291678 0.292153 P\n0.302729 0.962208 0.046402 P\n0.790013 0.544914 0.901883 P\n0.548392 0.192987 0.190386 P\n0.798611 0.708322 0.707847 P\n0.164693 0.295405 0.793506 P\n0.697271 0.037792 0.953598 P\n0.451608 0.807013 0.809614 P\n0.707019 0.048839 0.463974 P\n0.811285 0.544553 0.403322 P\n0.041071 0.146603 0.746545 O\n0.130339 0.143566 0.242348 O\n0.255156 0.386001 0.706291 O\n0.479111 0.720933 0.908719 O\n0.309631 0.815093 0.527498 O\n0.321427 0.047973 0.945910 O\n0.356588 0.547375 0.054822 O\n0.932645 0.670312 0.701710 O\n0.690536 0.698267 0.109634 O\n0.923253 0.668596 0.482595 O\n0.643412 0.452625 0.945178 O\n0.076747 0.331404 0.517405 O\n0.105363 0.537819 0.620565 O\n0.715340 0.186696 0.968194 O\n0.554005 0.289026 0.594006 O\n0.894637 0.462181 0.379435 O\n0.958929 0.853397 0.253455 O\n0.858808 0.084886 0.427679 O\n0.708202 0.598854 0.789266 O\n0.471058 0.034702 0.141895 O\n0.503267 0.779764 0.222794 O\n0.447991 0.183484 0.271388 O\n0.552009 0.816516 0.728612 O\n0.080555 0.325296 0.027960 O\n0.732576 0.190811 0.738862 O\n0.528942 0.965298 0.858105 O\n0.692298 0.965451 0.569949 O\n0.678573 0.952027 0.054090 O\n0.348330 0.547897 0.566682 O\n0.309464 0.301733 0.890366 O\n0.073026 0.370438 0.818516 O\n0.284660 0.813304 0.031806 O\n0.496733 0.220236 0.777206 O\n0.267424 0.809189 0.261138 O\n0.663633 0.683627 0.599614 O\n0.869661 0.856434 0.757652 O\n0.549338 0.960598 0.365673 O\n0.868360 0.458577 0.874395 O\n0.067355 0.329688 0.298290 O\n0.275378 0.774054 0.753161 O\n0.926974 0.629562 0.181484 O\n0.690369 0.184907 0.472502 O\n0.336367 0.316373 0.400386 O\n0.131640 0.541423 0.125605 O\n0.141192 0.915114 0.572321 O\n0.445995 0.710974 0.405994 O\n0.836512 0.052740 0.903635 O\n0.919445 0.674704 0.972040 O\n0.520889 0.279067 0.091281 O\n0.724622 0.225946 0.246839 O\n0.450662 0.039402 0.634327 O\n0.163488 0.947260 0.096365 O\n0.291798 0.401146 0.210734 O\n0.307702 0.034549 0.430051 O\n0.744844 0.613999 0.293709 O\n0.651670 0.452103 0.433318 O\n",
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"formula_full": "Li2 Fe10 P16 O56",
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},
{
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{
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"structure_string": "Lu1 Ti1 Fe11 C1\n1.0\n0.000000 0.000000 4.805178\n-4.265634 4.244790 2.402588\n-4.265634 -4.244790 -2.402588\nLu Ti Fe C\n1 1 11 1\ndirect\n0.007594 0.992406 0.007594 Lu\n0.634303 0.365697 0.634303 Ti\n0.723980 0.776020 0.223980 Fe\n0.278218 0.221782 0.778218 Fe\n0.498008 0.781892 0.777909 Fe\n0.498008 0.222091 0.218108 Fe\n0.500162 0.997650 0.499179 Fe\n0.001367 0.997650 0.499179 Fe\n0.500162 0.500821 0.002350 Fe\n0.001367 0.500821 0.002350 Fe\n0.355637 0.644363 0.355637 Fe\n0.999848 0.357922 0.357618 Fe\n0.999848 0.642382 0.642078 Fe\n0.501498 0.998502 0.001498 C\n",
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{
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"structure_string": "Rb4 Nb4 P4 S22\n1.0\n7.147721 0.000000 0.000000\n0.000000 7.134920 0.000000\n0.000000 2.821889 18.671610\nRb Nb P S\n4 4 4 22\ndirect\n0.250000 0.748337 0.996075 Rb\n0.750000 0.251663 0.003925 Rb\n0.250000 0.772459 0.507688 Rb\n0.750000 0.227541 0.492312 Rb\n0.950917 0.302662 0.755474 Nb\n0.450917 0.697338 0.244526 Nb\n0.049083 0.697338 0.244526 Nb\n0.549083 0.302662 0.755474 Nb\n0.250000 0.312669 0.892405 P\n0.250000 0.208101 0.626458 P\n0.750000 0.687331 0.107595 P\n0.750000 0.791899 0.373542 P\n0.750000 0.599756 0.732667 S\n0.750000 0.737060 0.481011 S\n0.522150 0.520036 0.142464 S\n0.250000 0.936015 0.187250 S\n0.750000 0.770176 0.002164 S\n0.750000 0.439170 0.653863 S\n0.250000 0.560830 0.346137 S\n0.250000 0.229824 0.997836 S\n0.250000 0.454086 0.676007 S\n0.750000 0.891427 0.174875 S\n0.750000 0.063985 0.812750 S\n0.016468 0.061652 0.666922 S\n0.977850 0.520036 0.142464 S\n0.250000 0.400244 0.267333 S\n0.250000 0.262940 0.518989 S\n0.483532 0.061652 0.666922 S\n0.022150 0.479964 0.857536 S\n0.477850 0.479964 0.857536 S\n0.983532 0.938348 0.333078 S\n0.250000 0.108573 0.825125 S\n0.750000 0.545914 0.323993 S\n0.516468 0.938348 0.333078 S\n",
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{
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"structure_string": "Na8 Nb8 O24\n1.0\n5.566538 0.000000 0.000000\n0.000000 5.644863 0.000000\n0.000000 0.000000 15.934179\nNa Nb O\n8 8 24\ndirect\n0.240148 0.781614 0.876400 Na\n0.240148 0.718386 0.376400 Na\n0.755142 0.223966 0.628627 Na\n0.244858 0.776034 0.128627 Na\n0.755142 0.276034 0.128627 Na\n0.759852 0.218386 0.376400 Na\n0.759852 0.281614 0.876400 Na\n0.244858 0.723966 0.628627 Na\n0.251609 0.271270 0.002313 Nb\n0.258266 0.241788 0.252707 Nb\n0.748391 0.771270 0.002313 Nb\n0.258266 0.258212 0.752707 Nb\n0.741734 0.741788 0.252707 Nb\n0.251609 0.228730 0.502313 Nb\n0.748391 0.728730 0.502313 Nb\n0.741734 0.758212 0.752707 Nb\n0.183504 0.247810 0.619564 O\n0.963164 0.025765 0.976682 O\n0.681373 0.775100 0.369815 O\n0.036836 0.974235 0.476682 O\n0.541531 0.451482 0.010699 O\n0.036836 0.525765 0.976682 O\n0.183504 0.252190 0.119564 O\n0.318627 0.275100 0.369815 O\n0.541531 0.048518 0.510699 O\n0.816496 0.747810 0.619564 O\n0.031383 0.515360 0.761559 O\n0.534036 0.045812 0.227235 O\n0.963164 0.474235 0.476682 O\n0.968617 0.015360 0.761559 O\n0.681373 0.724900 0.869815 O\n0.458469 0.548518 0.510699 O\n0.458469 0.951482 0.010699 O\n0.534036 0.454188 0.727235 O\n0.318627 0.224900 0.869815 O\n0.031383 0.984640 0.261559 O\n0.465964 0.545812 0.227235 O\n0.465964 0.954188 0.727235 O\n0.968617 0.484640 0.261559 O\n0.816496 0.752190 0.119564 O\n",
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}
]
}