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{
"id": "mp-1213913",
"created_at": "2022-09-04T14:47:14.628809Z",
"structure_string": "Ca1 Y4 Sb3 O14\n1.0\n6.465787 -3.770771 0.000000\n6.465787 3.770771 0.000000\n4.266718 0.000000 6.149816\nCa Y Sb O\n1 4 3 14\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.107456 0.107456 0.619216 O\n0.892544 0.892544 0.380784 O\n0.380784 0.892544 0.892544 O\n0.619216 0.107456 0.107456 O\n0.901560 0.321324 0.321324 O\n0.098440 0.678676 0.678676 O\n0.678676 0.678676 0.098440 O\n0.321324 0.321324 0.901560 O\n0.379336 0.379336 0.379336 O\n0.620664 0.620664 0.620664 O\n0.892544 0.380784 0.892544 O\n0.107456 0.619216 0.107456 O\n0.678676 0.098440 0.678676 O\n0.321324 0.901560 0.321324 O\n",
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{
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"structure_string": "Fe8 H8 Se12 O40\n1.0\n10.165615 0.000000 0.000000\n0.000000 8.014078 0.000000\n0.000000 5.797578 11.558162\nFe H Se O\n8 8 12 40\ndirect\n0.764070 0.966208 0.727226 Fe\n0.235930 0.033792 0.272774 Fe\n0.264070 0.033792 0.772774 Fe\n0.735930 0.966208 0.227226 Fe\n0.259516 0.464166 0.730556 Fe\n0.740484 0.535834 0.269444 Fe\n0.759516 0.535834 0.769444 Fe\n0.240484 0.464166 0.230556 Fe\n0.194908 0.532367 0.500088 H\n0.805092 0.467633 0.499912 H\n0.694908 0.467633 0.999912 H\n0.305092 0.532367 0.000088 H\n0.223945 0.721571 0.509347 H\n0.776055 0.278429 0.490653 H\n0.723945 0.278429 0.990653 H\n0.276055 0.721571 0.009347 H\n0.476798 0.822609 0.690613 Se\n0.523202 0.177391 0.309387 Se\n0.976798 0.177391 0.809387 Se\n0.023202 0.822609 0.190613 Se\n0.836743 0.862905 0.505488 Se\n0.163257 0.137095 0.494512 Se\n0.336743 0.137095 0.994512 Se\n0.663257 0.862905 0.005488 Se\n0.048377 0.666608 0.831755 Se\n0.951623 0.333392 0.168245 Se\n0.548377 0.333392 0.668245 Se\n0.451623 0.666608 0.331755 Se\n0.770077 0.919412 0.891869 O\n0.229923 0.080588 0.108131 O\n0.270077 0.080588 0.608131 O\n0.729923 0.919412 0.391869 O\n0.135101 0.660438 0.719280 O\n0.864899 0.339562 0.280720 O\n0.635101 0.339562 0.780720 O\n0.364899 0.660438 0.219280 O\n0.273861 0.357384 0.902554 O\n0.726139 0.642616 0.097446 O\n0.773861 0.642616 0.597446 O\n0.226139 0.357384 0.402554 O\n0.421579 0.619956 0.691427 O\n0.578421 0.380044 0.308573 O\n0.921579 0.380044 0.808573 O\n0.078421 0.619956 0.191427 O\n0.101042 0.875153 0.824028 O\n0.898958 0.124847 0.175972 O\n0.601042 0.124847 0.675972 O\n0.398958 0.875153 0.324028 O\n0.240512 0.585445 0.545309 O\n0.759488 0.414555 0.454691 O\n0.740512 0.414555 0.954691 O\n0.259488 0.585445 0.045309 O\n0.276815 0.989044 0.940141 O\n0.723185 0.010956 0.059859 O\n0.776815 0.010956 0.559859 O\n0.223185 0.989044 0.440141 O\n0.133301 0.256926 0.738468 O\n0.866699 0.743074 0.261532 O\n0.633301 0.743074 0.761532 O\n0.366699 0.256926 0.238468 O\n0.890540 0.738518 0.767262 O\n0.109460 0.261482 0.232738 O\n0.390540 0.261482 0.732738 O\n0.609460 0.738518 0.267262 O\n0.393547 0.829002 0.805371 O\n0.606453 0.170998 0.194629 O\n0.893547 0.170998 0.694629 O\n0.106453 0.829002 0.305371 O\n",
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"elements": [
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],
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"density": 3.601610847162507,
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"formula_full": "Fe8 H8 Se12 O40",
"formula_reduced": "Fe2H2Se3O10",
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"energy": -429.00784,
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},
{
"id": "mp-18390",
"created_at": "2022-09-04T14:47:14.654031Z",
"structure_string": "K2 V12 O22\n1.0\n2.963683 -5.133250 0.000000\n2.963683 5.133250 0.000000\n0.000000 0.000000 13.387605\nK V O\n2 12 22\ndirect\n0.333333 0.666667 0.248381 K\n0.666667 0.333333 0.748381 K\n0.499591 0.999182 0.500639 V\n0.499591 0.500409 0.500639 V\n0.000818 0.500409 0.500639 V\n0.500409 0.000818 0.000639 V\n0.500409 0.499591 0.000639 V\n0.999182 0.499591 0.000639 V\n0.000000 0.000000 0.354985 V\n0.000000 0.000000 0.854985 V\n0.000000 0.000000 0.145843 V\n0.000000 0.000000 0.645843 V\n0.333333 0.666667 0.753680 V\n0.666667 0.333333 0.253680 V\n0.172875 0.345750 0.423191 O\n0.172875 0.827125 0.423191 O\n0.654250 0.827125 0.423191 O\n0.827125 0.654250 0.923191 O\n0.827125 0.172875 0.923191 O\n0.345750 0.172875 0.923191 O\n0.172128 0.344256 0.076637 O\n0.172128 0.827872 0.076637 O\n0.655744 0.827872 0.076637 O\n0.827872 0.655744 0.576637 O\n0.827872 0.172128 0.576637 O\n0.344256 0.172128 0.576637 O\n0.151884 0.303769 0.750668 O\n0.151884 0.848116 0.750668 O\n0.696231 0.848116 0.750668 O\n0.848116 0.696231 0.250668 O\n0.848116 0.151884 0.250668 O\n0.303769 0.151884 0.250668 O\n0.333333 0.666667 0.912371 O\n0.666667 0.333333 0.412371 O\n0.333333 0.666667 0.587946 O\n0.666667 0.333333 0.087946 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"V",
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"chemical_system": "K-O-V",
"density": 4.245643898796309,
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"formula_full": "K2 V12 O22",
"formula_reduced": "KV6O11",
"formula_anonymous": "AB6C11",
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{
"id": "mp-1187421",
"created_at": "2022-09-04T14:47:14.654843Z",
"structure_string": "Th1 Be1 O3\n1.0\n3.659297 0.000000 0.000000\n0.000000 3.659297 0.000000\n0.000000 0.000000 3.659297\nTh Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"volume": 48.99965010566739,
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"formula_full": "Th1 Be1 O3",
"formula_reduced": "ThBeO3",
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},
{
"id": "mp-1031588",
"created_at": "2022-09-04T14:47:14.659790Z",
"structure_string": "Mg6 V1 Cr1 O8\n1.0\n8.806959 0.000000 0.000000\n0.000000 4.271217 0.000000\n0.000000 0.000000 4.271217\nMg V Cr O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246851 0.000000 0.500000 Mg\n0.753149 0.000000 0.500000 Mg\n0.246851 0.500000 0.000000 Mg\n0.753149 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 Cr\n0.243732 0.000000 0.000000 O\n0.756268 0.000000 0.000000 O\n0.251085 0.500000 0.500000 O\n0.748915 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 160.66794810512974,
"volume_molar": 6.047281244434165,
"formula_full": "Mg6 V1 Cr1 O8",
"formula_reduced": "Mg6VCrO8",
"formula_anonymous": "ABC6D8",
"energy": -111.76191538,
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{
"id": "mp-1444833",
"created_at": "2022-09-04T14:47:14.660344Z",
"structure_string": "Li2 Mn2 P2 O8 F2\n1.0\n5.194551 0.000000 0.000000\n-0.747461 5.285149 0.000000\n-1.853613 -2.658148 6.648052\nLi Mn P O F\n2 2 2 8 2\ndirect\n0.729671 0.380582 0.189098 Li\n0.270329 0.619418 0.810902 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.681984 0.355337 0.762540 P\n0.318016 0.644663 0.237460 P\n0.694585 0.659025 0.659086 O\n0.305415 0.340975 0.340914 O\n0.635597 0.754536 0.082938 O\n0.250570 0.792034 0.385453 O\n0.364403 0.245464 0.917062 O\n0.749430 0.207966 0.614547 O\n0.875481 0.335662 0.882113 O\n0.124519 0.664338 0.117887 O\n0.858559 0.075801 0.263927 F\n0.141441 0.924199 0.736073 F\n",
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"formula_full": "Li2 Mn2 P2 O8 F2",
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{
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"structure_string": "Li4 Mn2 V6 O16\n1.0\n0.000165 -3.445254 4.872633\n2.983885 -5.168221 -0.000125\n9.073880 5.238789 0.050070\nLi Mn V O\n4 2 6 16\ndirect\n0.120552 0.939710 0.180908 Li\n0.120765 0.439604 0.681228 Li\n0.501680 0.749156 0.752441 Li\n0.501138 0.249451 0.251676 Li\n0.878505 0.060795 0.817775 Mn\n0.879178 0.560405 0.318702 Mn\n0.492314 0.505043 0.501243 V\n0.506954 0.004666 0.000944 V\n0.503813 0.991181 0.501251 V\n0.489299 0.506008 0.000955 V\n0.006232 0.002666 0.501239 V\n0.005656 0.488352 0.000959 V\n0.259383 0.870313 0.389030 O\n0.259334 0.370335 0.888955 O\n0.739402 0.630291 0.109128 O\n0.739068 0.130462 0.608654 O\n0.708191 0.661094 0.604492 O\n0.708056 0.131216 0.104544 O\n0.265584 0.630701 0.604488 O\n0.235742 0.160716 0.104545 O\n0.235187 0.103661 0.604483 O\n0.265256 0.603533 0.104539 O\n0.733792 0.401285 0.894815 O\n0.760078 0.900984 0.394466 O\n0.759793 0.838939 0.894817 O\n0.733431 0.365579 0.394468 O\n0.296119 0.864926 0.894806 O\n0.295501 0.338926 0.394461 O\n",
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"volume": 305.1934289096143,
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"formula_full": "Li4 Mn2 V6 O16",
"formula_reduced": "Li2MnV3O8",
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"spacegroup": 161
},
{
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