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{
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{
"id": "mp-643770",
"created_at": "2022-09-04T14:39:59.198376Z",
"structure_string": "Rb8 Mg4 H16\n1.0\n6.397841 0.000000 0.000000\n0.000000 8.267122 0.000000\n0.000000 0.000000 11.236933\nRb Mg H\n8 4 16\ndirect\n0.250000 0.662594 0.084900 Rb\n0.250000 0.162594 0.415100 Rb\n0.750000 0.337406 0.915100 Rb\n0.750000 0.837406 0.584900 Rb\n0.250000 0.993151 0.800136 Rb\n0.250000 0.493151 0.699864 Rb\n0.750000 0.006849 0.199864 Rb\n0.750000 0.506849 0.300136 Rb\n0.250000 0.727277 0.419729 Mg\n0.250000 0.227277 0.080271 Mg\n0.750000 0.272723 0.580271 Mg\n0.750000 0.772723 0.919729 Mg\n0.012507 0.804713 0.344677 H\n0.487493 0.304713 0.155323 H\n0.512507 0.195287 0.655323 H\n0.987493 0.695287 0.844677 H\n0.987493 0.195287 0.655323 H\n0.512507 0.695287 0.844677 H\n0.487493 0.804713 0.344677 H\n0.012507 0.304713 0.155323 H\n0.250000 0.504755 0.420885 H\n0.250000 0.004755 0.079115 H\n0.750000 0.495245 0.579115 H\n0.750000 0.995245 0.920885 H\n0.250000 0.314903 0.927684 H\n0.250000 0.814903 0.572316 H\n0.750000 0.685097 0.072316 H\n0.750000 0.185097 0.427684 H\n",
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"formula_full": "Rb8 Mg4 H16",
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},
{
"id": "mp-1226937",
"created_at": "2022-09-04T14:39:59.245507Z",
"structure_string": "Ce3 Th3 Si4\n1.0\n5.469254 -5.481985 0.000000\n5.469254 5.481985 0.000000\n0.000000 0.000000 4.155735\nCe Th Si\n3 3 4\ndirect\n0.501364 0.997421 0.000000 Ce\n0.997421 0.501364 0.000000 Ce\n0.681097 0.681097 0.500000 Ce\n0.319715 0.319715 0.500000 Th\n0.179867 0.819527 0.500000 Th\n0.819527 0.179867 0.500000 Th\n0.113545 0.113545 0.000000 Si\n0.885148 0.885148 0.000000 Si\n0.613961 0.388355 0.000000 Si\n0.388355 0.613961 0.000000 Si\n",
"nsites": 10,
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"elements": [
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"density": 8.18819166524849,
"density_atomic": 0.04012880457081929,
"volume": 249.19755539570102,
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"formula_full": "Ce3 Th3 Si4",
"formula_reduced": "Ce3Th3Si4",
"formula_anonymous": "A3B3C4",
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"updated_at": "2021-11-28T01:35:04.381000Z",
"spacegroup": 38
},
{
"id": "mp-1184702",
"created_at": "2022-09-04T14:39:59.382091Z",
"structure_string": "Hg6 Pd2\n1.0\n2.970288 -5.144690 0.000000\n2.970288 5.144690 0.000000\n0.000000 0.000000 5.488062\nHg Pd\n6 2\ndirect\n0.831351 0.168649 0.750000 Hg\n0.337298 0.168649 0.750000 Hg\n0.831351 0.662702 0.750000 Hg\n0.168649 0.831351 0.250000 Hg\n0.662702 0.831351 0.250000 Hg\n0.168649 0.337298 0.250000 Hg\n0.666667 0.333333 0.250000 Pd\n0.333333 0.666667 0.750000 Pd\n",
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"elements": [
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],
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"density": 14.022392098626174,
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"volume": 167.7284664847831,
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"formula_full": "Hg6 Pd2",
"formula_reduced": "Hg3Pd",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:34:41.996000Z",
"spacegroup": 194
},
{
"id": "mp-754467",
"created_at": "2022-09-04T14:39:59.387598Z",
"structure_string": "Li1 V2 O3 F3\n1.0\n5.103579 0.000000 0.000000\n-2.422788 4.538142 0.000000\n-2.359183 -1.521027 4.496380\nLi V O F\n1 2 3 3\ndirect\n0.581990 0.808284 0.343095 Li\n0.993682 0.484324 0.526779 V\n0.003302 0.013087 0.000300 V\n0.070984 0.838582 0.751766 O\n0.894222 0.246067 0.729634 O\n0.896905 0.143269 0.237776 O\n0.143525 0.760808 0.271839 F\n0.509378 0.390724 0.245056 F\n0.494967 0.644447 0.746108 F\n",
"nsites": 9,
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"elements": [
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"O",
"F"
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"density_atomic": 0.08642245105473033,
"volume": 104.1396059723,
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"formula_full": "Li1 V2 O3 F3",
"formula_reduced": "LiV2(OF)3",
"formula_anonymous": "AB2C3D3",
"energy": -65.17867665,
"energy_per_atom": -7.242075183333333,
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"spacegroup": 1
},
{
"id": "mp-1196636",
"created_at": "2022-09-04T14:39:59.392523Z",
"structure_string": "Ba4 Zn2 P12 O56\n1.0\n3.746669 13.295896 0.000000\n-3.746669 13.295896 0.000000\n0.000000 3.012418 13.581499\nBa Zn P O\n4 2 12 56\ndirect\n0.103901 0.467367 0.280383 Ba\n0.532633 0.896099 0.219617 Ba\n0.896099 0.532633 0.719617 Ba\n0.467367 0.103901 0.780383 Ba\n0.176219 0.823781 0.250000 Zn\n0.823781 0.176219 0.750000 Zn\n0.994734 0.364292 0.160267 P\n0.635708 0.005266 0.339733 P\n0.005266 0.635708 0.839733 P\n0.364292 0.994734 0.660267 P\n0.959074 0.829454 0.379189 P\n0.170546 0.040926 0.120811 P\n0.040926 0.170546 0.620811 P\n0.829454 0.959074 0.879189 P\n0.028925 0.305172 0.954588 P\n0.694828 0.971075 0.545412 P\n0.971075 0.694828 0.045412 P\n0.305172 0.028925 0.454588 P\n0.099429 0.135547 0.012030 O\n0.864453 0.900571 0.487970 O\n0.900571 0.864453 0.987970 O\n0.135547 0.099429 0.512030 O\n0.942863 0.423556 0.046845 O\n0.576444 0.057137 0.453155 O\n0.057137 0.576444 0.953155 O\n0.423556 0.942863 0.546845 O\n0.026444 0.217124 0.186513 O\n0.782876 0.973556 0.313487 O\n0.973556 0.782876 0.813487 O\n0.217124 0.026444 0.686513 O\n0.829726 0.527595 0.221249 O\n0.472405 0.170274 0.278751 O\n0.170274 0.472405 0.778751 O\n0.527595 0.829726 0.721249 O\n0.174827 0.263100 0.167881 O\n0.736900 0.825173 0.332119 O\n0.825173 0.736900 0.832119 O\n0.263100 0.174827 0.667881 O\n0.098799 0.633976 0.367948 O\n0.366024 0.901201 0.132052 O\n0.901201 0.366024 0.632052 O\n0.633976 0.098799 0.867948 O\n0.025079 0.881868 0.352261 O\n0.118132 0.974921 0.147739 O\n0.974921 0.118132 0.647739 O\n0.881868 0.025079 0.852261 O\n0.128595 0.576165 0.105929 O\n0.423835 0.871405 0.394071 O\n0.871405 0.423835 0.894071 O\n0.576165 0.128595 0.605929 O\n0.808600 0.773210 0.097373 O\n0.226790 0.191400 0.402627 O\n0.191400 0.226790 0.902627 O\n0.773210 0.808600 0.597373 O\n0.930523 0.534860 0.495003 O\n0.465140 0.069477 0.004997 O\n0.069477 0.465140 0.504997 O\n0.534860 0.930523 0.995003 O\n0.476777 0.465840 0.351866 O\n0.534160 0.523223 0.148134 O\n0.523223 0.534160 0.648134 O\n0.465840 0.476777 0.851866 O\n0.529583 0.594148 0.378524 O\n0.405852 0.470417 0.121476 O\n0.470417 0.405852 0.621476 O\n0.594148 0.529583 0.878524 O\n0.281277 0.631427 0.140821 O\n0.368573 0.718723 0.359179 O\n0.718723 0.368573 0.859179 O\n0.631427 0.281277 0.640821 O\n0.625382 0.378054 0.124334 O\n0.621946 0.374618 0.375666 O\n0.374618 0.621946 0.875666 O\n0.378054 0.625382 0.624334 O\n",
"nsites": 74,
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"elements": [
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"Zn",
"P",
"O"
],
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"density": 2.3902746958837646,
"density_atomic": 0.054687879193472115,
"volume": 1353.1334747541846,
"volume_molar": 11.011838178429196,
"formula_full": "Ba4 Zn2 P12 O56",
"formula_reduced": "Ba2Zn(P3O14)2",
"formula_anonymous": "AB2C6D28",
"energy": -480.3590963900001,
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"updated_at": "2021-11-28T01:34:55.306000Z",
"spacegroup": 15
},
{
"id": "mp-1224884",
"created_at": "2022-09-04T14:39:59.394903Z",
"structure_string": "Fe6 Mo12 Pt2 N4\n1.0\n6.705106 0.000000 0.000000\n0.000000 6.704191 0.000000\n0.000000 0.017564 6.718585\nFe Mo Pt N\n6 12 2 4\ndirect\n0.818891 0.679286 0.567517 Fe\n0.318891 0.320714 0.432483 Fe\n0.066785 0.560688 0.329220 Fe\n0.430568 0.076352 0.196781 Fe\n0.566785 0.439312 0.670780 Fe\n0.930568 0.923648 0.803219 Fe\n0.624110 0.045913 0.543346 Mo\n0.124110 0.954087 0.456654 Mo\n0.876938 0.554090 0.952557 Mo\n0.376938 0.445910 0.047443 Mo\n0.202075 0.619987 0.695040 Mo\n0.293242 0.127679 0.794655 Mo\n0.793242 0.872321 0.205345 Mo\n0.702075 0.380013 0.304960 Mo\n0.053060 0.209670 0.131519 Mo\n0.951524 0.299579 0.622129 Mo\n0.553060 0.790330 0.868481 Mo\n0.451524 0.700421 0.377871 Mo\n0.684713 0.185421 0.933681 Pt\n0.184713 0.814579 0.066319 Pt\n0.374261 0.874316 0.626569 N\n0.874261 0.125684 0.373431 N\n0.123833 0.375850 0.876110 N\n0.623833 0.624150 0.123890 N\n",
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"formula_full": "Fe6 Mo12 Pt2 N4",
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{
"id": "mp-1391284",
"created_at": "2022-09-04T14:39:59.754748Z",
"structure_string": "Li1 Mn1 V1 P2 O8 F2\n1.0\n5.191618 0.000000 0.000000\n-0.641887 5.230456 0.000000\n-1.884251 -2.639386 6.630731\nLi Mn V P O F\n1 1 1 2 8 2\ndirect\n0.921345 0.389686 0.177115 Li\n0.506292 0.996346 0.504202 Mn\n0.999041 0.004332 0.993137 V\n0.440629 0.358328 0.759292 P\n0.555079 0.643782 0.241363 P\n0.274383 0.225128 0.911418 O\n0.360581 0.220404 0.603195 O\n0.365085 0.663543 0.664559 O\n0.241977 0.669175 0.131577 O\n0.747627 0.315063 0.891877 O\n0.643901 0.337038 0.335823 O\n0.646929 0.790727 0.391527 O\n0.719485 0.760969 0.086728 O\n0.117448 0.067960 0.245821 F\n0.879254 0.941414 0.750950 F\n",
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"formula_full": "Li1 Mn1 V1 P2 O8 F2",
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{
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"created_at": "2022-09-04T14:39:59.172878Z",
"structure_string": "K2 Lu2 Ta4 O14\n1.0\n-3.684700 3.743675 5.364599\n3.684700 -3.743675 5.364599\n3.684700 3.743675 -5.364599\nK Lu Ta O\n2 2 4 14\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.500000 0.500000 0.500000 Ta\n0.500000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.166110 0.916110 0.250000 O\n0.833890 0.083890 0.750000 O\n0.434228 0.184228 0.250000 O\n0.808480 0.558480 0.250000 O\n0.442786 0.577927 0.262403 O\n0.815524 0.180383 0.237597 O\n0.442786 0.180383 0.864859 O\n0.815524 0.577927 0.635141 O\n0.565772 0.815772 0.750000 O\n0.191520 0.441520 0.750000 O\n0.557214 0.422073 0.737597 O\n0.184476 0.819617 0.762403 O\n0.557214 0.819617 0.135141 O\n0.184476 0.422073 0.364859 O\n",
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{
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"structure_string": "Te4 Mo1 W2 Se2\n1.0\n1.737489 -3.009419 0.000000\n1.737489 3.009419 0.000000\n0.000000 0.000000 32.098742\nTe Mo W Se\n4 1 2 2\ndirect\n0.000000 0.000000 0.404678 Te\n0.333333 0.666667 0.058292 Te\n0.333333 0.666667 0.172971 Te\n0.000000 0.000000 0.289349 Te\n0.000000 0.000000 0.115617 Mo\n0.000000 0.000000 0.578308 W\n0.333333 0.666667 0.347023 W\n0.333333 0.666667 0.527542 Se\n0.333333 0.666667 0.629062 Se\n",
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{
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{
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{
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"structure_string": "Y2 Mg12 Ti2\n1.0\n5.156442 0.000000 0.000000\n0.000000 6.510700 0.000000\n0.000000 0.000000 11.263013\nY Mg Ti\n2 12 2\ndirect\n0.500000 0.000000 0.834532 Y\n0.500000 0.500000 0.334532 Y\n0.500000 0.248102 0.582792 Mg\n0.500000 0.751898 0.582792 Mg\n0.000000 0.236400 0.412534 Mg\n0.000000 0.763600 0.412534 Mg\n0.000000 0.000000 0.662385 Mg\n0.000000 0.000000 0.173324 Mg\n0.500000 0.748102 0.082792 Mg\n0.500000 0.251898 0.082792 Mg\n0.000000 0.736400 0.912534 Mg\n0.000000 0.263600 0.912534 Mg\n0.000000 0.500000 0.162385 Mg\n0.000000 0.500000 0.673324 Mg\n0.500000 0.000000 0.339112 Ti\n0.500000 0.500000 0.839112 Ti\n",
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}