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{
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{
"id": "mp-1045734",
"created_at": "2022-09-04T14:46:20.825434Z",
"structure_string": "Mg2 V4 O12\n1.0\n4.872640 0.000000 0.000000\n0.000000 5.217042 0.000000\n0.000000 0.008212 7.976321\nMg V O\n2 4 12\ndirect\n0.936706 0.310919 0.748433 Mg\n0.436706 0.689081 0.251567 Mg\n0.013754 0.761444 0.548975 V\n0.513754 0.238556 0.451025 V\n0.459570 0.237330 0.979792 V\n0.959570 0.762670 0.020208 V\n0.808593 0.048499 0.933733 O\n0.308593 0.951501 0.066267 O\n0.742835 0.533868 0.551770 O\n0.242835 0.466132 0.448230 O\n0.240338 0.480100 0.065496 O\n0.740338 0.519900 0.934504 O\n0.316525 0.943191 0.434789 O\n0.816525 0.056809 0.565211 O\n0.344919 0.230413 0.778399 O\n0.844919 0.769587 0.221601 O\n0.125638 0.723698 0.745474 O\n0.625638 0.276302 0.254526 O\n",
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"formula_full": "Mg2 V4 O12",
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{
"id": "mp-976402",
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"structure_string": "Na2 Zn2 As2 H8 O12\n1.0\n5.754021 0.000000 0.000000\n-0.150287 6.216080 0.000000\n-0.200322 -0.300073 7.946013\nNa Zn As H O\n2 2 2 8 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.313493 0.253524 0.388062 Zn\n0.686507 0.746476 0.611938 Zn\n0.187380 0.748609 0.382125 As\n0.812620 0.251391 0.617875 As\n0.131545 0.610968 0.026139 H\n0.540585 0.905146 0.149263 H\n0.937634 0.396965 0.167384 H\n0.750421 0.794553 0.231207 H\n0.249579 0.205447 0.768793 H\n0.062366 0.603035 0.832616 H\n0.459415 0.094854 0.850737 H\n0.868455 0.389032 0.973861 H\n0.833001 0.324522 0.081464 O\n0.675913 0.819429 0.118428 O\n0.225325 0.515110 0.254386 O\n0.258342 0.967684 0.261556 O\n0.893984 0.757468 0.417474 O\n0.648285 0.263741 0.438492 O\n0.351715 0.736259 0.561508 O\n0.106016 0.242532 0.582526 O\n0.741658 0.032316 0.738444 O\n0.774675 0.484890 0.745614 O\n0.324087 0.180571 0.881572 O\n0.166999 0.675478 0.918536 O\n",
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"elements": [
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"density": 3.077320156519541,
"density_atomic": 0.09148208180308563,
"volume": 284.2086612760384,
"volume_molar": 6.582863705444095,
"formula_full": "Na2 Zn2 As2 H8 O12",
"formula_reduced": "NaZnAs(H2O3)2",
"formula_anonymous": "ABCD4E6",
"energy": -142.29375028,
"energy_per_atom": -5.472836549230769,
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"updated_at": "2021-11-28T01:37:26.246000Z",
"spacegroup": 2
},
{
"id": "mp-2584",
"created_at": "2022-09-04T14:46:20.838230Z",
"structure_string": "Tb3 Fe9\n1.0\n8.262243 -2.556007 0.000000\n8.262243 2.556007 0.000000\n7.471517 0.000000 4.355946\nTb Fe\n3 9\ndirect\n0.000000 0.000000 0.000000 Tb\n0.141869 0.141869 0.141869 Tb\n0.858131 0.858131 0.858131 Tb\n0.500000 0.500000 0.500000 Fe\n0.332695 0.332695 0.332695 Fe\n0.667305 0.667305 0.667305 Fe\n0.082380 0.580528 0.580528 Fe\n0.580528 0.580528 0.082380 Fe\n0.580528 0.082380 0.580528 Fe\n0.419472 0.917620 0.419472 Fe\n0.917620 0.419472 0.419472 Fe\n0.419472 0.419472 0.917620 Fe\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Fe"
],
"chemical_system": "Fe-Tb",
"density": 8.83951238213383,
"density_atomic": 0.06522419991691969,
"volume": 183.9807926396212,
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"formula_full": "Tb3 Fe9",
"formula_reduced": "TbFe3",
"formula_anonymous": "AB3",
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},
{
"id": "mp-1009206",
"created_at": "2022-09-04T14:46:21.119115Z",
"structure_string": "Mn1 Sn1\n1.0\n3.325396 0.000000 0.000000\n0.000000 3.325396 0.000000\n0.000000 0.000000 3.325396\nMn Sn\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 2,
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"density": 7.8413147274788235,
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"volume": 36.773088771801696,
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"formula_full": "Mn1 Sn1",
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"updated_at": "2021-11-28T01:37:25.586000Z",
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},
{
"id": "mp-654937",
"created_at": "2022-09-04T14:46:20.838025Z",
"structure_string": "Ag8 C16 O16\n1.0\n3.713968 10.479696 0.000000\n-3.713968 10.479696 0.000000\n0.000000 2.291541 7.185888\nAg C O\n8 16 16\ndirect\n0.896520 0.931469 0.183169 Ag\n0.103480 0.068531 0.816831 Ag\n0.068531 0.103480 0.316831 Ag\n0.931469 0.896520 0.683169 Ag\n0.857843 0.457345 0.076664 Ag\n0.457345 0.857843 0.576664 Ag\n0.542655 0.142157 0.423336 Ag\n0.142157 0.542655 0.923336 Ag\n0.987275 0.606439 0.475113 C\n0.550549 0.546786 0.408659 C\n0.012725 0.393561 0.524887 C\n0.546786 0.550549 0.908659 C\n0.606439 0.987275 0.975113 C\n0.999753 0.489735 0.641759 C\n0.641788 0.364285 0.013549 C\n0.364285 0.641788 0.513549 C\n0.393561 0.012725 0.024887 C\n0.635715 0.358212 0.486451 C\n0.489735 0.999753 0.141759 C\n0.449451 0.453214 0.591341 C\n0.453214 0.449451 0.091341 C\n0.000247 0.510265 0.358241 C\n0.510265 0.000247 0.858241 C\n0.358212 0.635715 0.986451 C\n0.970028 0.736682 0.448334 O\n0.801238 0.186299 0.469606 O\n0.479030 0.000893 0.312234 O\n0.000893 0.479030 0.812234 O\n0.609801 0.605393 0.299373 O\n0.198762 0.813701 0.530394 O\n0.999107 0.520970 0.187766 O\n0.813701 0.198762 0.030394 O\n0.520970 0.999107 0.687766 O\n0.263318 0.029972 0.051666 O\n0.390199 0.394607 0.700627 O\n0.736682 0.970028 0.948334 O\n0.186299 0.801238 0.969606 O\n0.605393 0.609801 0.799373 O\n0.029972 0.263318 0.551666 O\n0.394607 0.390199 0.200627 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.8921540225387186,
"density_atomic": 0.07150933010337653,
"volume": 559.3675670318058,
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"formula_full": "Ag8 C16 O16",
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"energy": -275.34170071,
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"spacegroup": 15
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{
"id": "mp-18085",
"created_at": "2022-09-04T14:46:20.840815Z",
"structure_string": "Fe4 Co3 P6 O24\n1.0\n6.082286 0.011108 -2.030075\n-2.343151 7.332281 -2.008068\n0.011463 0.030269 9.411069\nFe Co P O\n4 3 6 24\ndirect\n0.615893 0.549553 0.886481 Fe\n0.046154 0.724161 0.526631 Fe\n0.384108 0.450448 0.113519 Fe\n0.953846 0.275839 0.473369 Fe\n0.292843 0.805741 0.290057 Co\n0.707157 0.194259 0.709943 Co\n0.000000 0.000000 0.000000 Co\n0.773837 0.851626 0.229171 P\n0.226163 0.148375 0.770830 P\n0.606625 0.776498 0.632766 P\n0.393374 0.223502 0.367234 P\n0.089088 0.595953 0.832511 P\n0.910912 0.404047 0.167489 P\n0.789519 0.050011 0.294302 O\n0.210482 0.949990 0.705699 O\n0.774354 0.804648 0.056639 O\n0.225648 0.195353 0.943362 O\n0.628131 0.226897 0.490287 O\n0.371871 0.773104 0.509714 O\n0.017170 0.191794 0.663285 O\n0.982831 0.808206 0.336715 O\n0.875375 0.464553 0.838003 O\n0.124624 0.535447 0.161997 O\n0.890495 0.210111 0.084785 O\n0.109505 0.789889 0.915216 O\n0.937572 0.449747 0.345991 O\n0.270817 0.032626 0.235665 O\n0.729183 0.967375 0.764336 O\n0.307988 0.541559 0.916117 O\n0.692011 0.458440 0.083882 O\n0.247964 0.271952 0.463228 O\n0.062428 0.550252 0.654009 O\n0.447988 0.363372 0.287113 O\n0.552012 0.636629 0.712888 O\n0.454694 0.268563 0.775680 O\n0.545306 0.731438 0.224320 O\n0.752035 0.728048 0.536772 O\n",
"nsites": 37,
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],
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"volume": 420.63472541926313,
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"formula_full": "Fe4 Co3 P6 O24",
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{
"id": "mp-20194",
"created_at": "2022-09-04T14:46:20.842056Z",
"structure_string": "Ce1 O2\n1.0\n0.000000 2.733725 2.733725\n2.733725 0.000000 2.733725\n2.733725 2.733725 0.000000\nCe O\n1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 O\n",
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{
"id": "mp-1227589",
"created_at": "2022-09-04T14:46:20.861122Z",
"structure_string": "Ca10 P6 O25\n1.0\n4.796133 -8.307146 0.000000\n4.796133 8.307146 0.000000\n0.000000 0.000000 6.899585\nCa P O\n10 6 25\ndirect\n0.333333 0.666667 0.504534 Ca\n0.000000 0.000000 0.998261 Ca\n0.000000 0.000000 0.506018 Ca\n0.333333 0.666667 0.990475 Ca\n0.670345 0.561814 0.747311 Ca\n0.438186 0.108531 0.747311 Ca\n0.891469 0.329655 0.747311 Ca\n0.668545 0.056762 0.249590 Ca\n0.943238 0.611783 0.249590 Ca\n0.388217 0.331455 0.249590 Ca\n0.043255 0.740044 0.750457 P\n0.259956 0.303211 0.750457 P\n0.696789 0.956745 0.750457 P\n0.309927 0.946613 0.248127 P\n0.053387 0.363314 0.248127 P\n0.636686 0.690073 0.248127 P\n0.936504 0.690186 0.565267 O\n0.309814 0.246317 0.565267 O\n0.753683 0.063496 0.565267 O\n0.424091 0.009761 0.070822 O\n0.990239 0.414330 0.070822 O\n0.585670 0.575909 0.070822 O\n0.420967 0.002806 0.428247 O\n0.997194 0.418161 0.428247 O\n0.581839 0.579033 0.428247 O\n0.931733 0.680582 0.931046 O\n0.319418 0.251151 0.931046 O\n0.748849 0.068267 0.931046 O\n0.137963 0.927816 0.756265 O\n0.072184 0.210147 0.756265 O\n0.789853 0.862037 0.756265 O\n0.218368 0.757155 0.244292 O\n0.242845 0.461213 0.244292 O\n0.538787 0.781632 0.244292 O\n0.157765 0.669451 0.748260 O\n0.330549 0.488314 0.748260 O\n0.511686 0.842235 0.748260 O\n0.184553 0.004641 0.249726 O\n0.995359 0.179912 0.249726 O\n0.820088 0.815447 0.249726 O\n0.666667 0.333333 0.730487 O\n",
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{
"id": "mp-1026493",
"created_at": "2022-09-04T14:46:20.886678Z",
"structure_string": "Mg14 Ti1 Si1\n1.0\n6.263571 -0.000000 0.000000\n-3.131785 5.424411 -0.000000\n-0.000000 -0.000000 10.234929\nMg Ti Si\n14 1 1\ndirect\n0.170330 0.835164 0.125000 Mg\n0.164472 0.832236 0.625000 Mg\n0.664836 0.329670 0.125000 Mg\n0.667764 0.335528 0.625000 Mg\n0.664836 0.835164 0.125000 Mg\n0.667764 0.832236 0.625000 Mg\n0.328492 0.171508 0.376036 Mg\n0.328492 0.171508 0.873964 Mg\n0.328492 0.656985 0.376036 Mg\n0.328492 0.656985 0.873964 Mg\n0.843015 0.171508 0.376036 Mg\n0.843015 0.171508 0.873964 Mg\n0.833333 0.666667 0.370469 Mg\n0.833333 0.666667 0.879531 Mg\n0.166667 0.333333 0.125000 Ti\n0.166667 0.333333 0.625000 Si\n",
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{
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{
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{
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"created_at": "2022-09-04T14:46:20.856174Z",
"structure_string": "Tl4 In4 Hg4 S12\n1.0\n2.007618 7.122761 0.000000\n-2.007618 7.122761 0.000000\n0.000000 5.344850 21.185081\nTl In Hg S\n4 4 4 12\ndirect\n0.100326 0.888968 0.921577 Tl\n0.111032 0.899674 0.578423 Tl\n0.899674 0.111032 0.078423 Tl\n0.888968 0.100326 0.421577 Tl\n0.815992 0.698002 0.824405 In\n0.301998 0.184008 0.675595 In\n0.184008 0.301998 0.175595 In\n0.698002 0.815992 0.324405 In\n0.567512 0.432488 0.750000 Hg\n0.432488 0.567512 0.250000 Hg\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.437826 0.315296 0.847264 S\n0.684704 0.562174 0.652736 S\n0.562174 0.684704 0.152736 S\n0.315296 0.437826 0.347264 S\n0.207207 0.092720 0.796734 S\n0.907280 0.792793 0.703266 S\n0.792793 0.907280 0.203266 S\n0.092720 0.207207 0.296734 S\n0.745401 0.576841 0.943065 S\n0.423159 0.254599 0.556935 S\n0.254599 0.423159 0.056935 S\n0.576841 0.745401 0.443065 S\n",
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]
}