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{
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{
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"structure_string": "Li4 V4 P8 H4 O32\n1.0\n-7.788856 0.000000 0.000000\n-0.015015 -7.969682 0.000000\n3.718745 0.066055 9.017685\nLi V P H O\n4 4 8 4 32\ndirect\n0.348597 0.367417 0.227594 Li\n0.149758 0.871779 0.272988 Li\n0.654313 0.636497 0.777084 Li\n0.345600 0.366131 0.729014 Li\n0.986006 0.497011 0.247568 V\n0.513724 0.996949 0.253566 V\n0.997722 0.501739 0.748900 V\n0.504309 0.002896 0.750661 V\n0.769209 0.846995 0.068649 P\n0.261570 0.651348 0.068688 P\n0.731575 0.350301 0.431736 P\n0.772313 0.854653 0.570221 P\n0.235116 0.154302 0.431392 P\n0.261158 0.659171 0.565642 P\n0.733432 0.347807 0.932073 P\n0.235080 0.151920 0.930685 P\n0.488653 0.509440 0.012250 H\n0.490164 0.510174 0.509355 H\n0.004247 0.002838 0.495726 H\n0.012712 0.011688 0.985792 H\n0.947255 0.941350 0.094838 O\n0.859435 0.331457 0.098282 O\n0.813859 0.671316 0.138990 O\n0.647340 0.942962 0.141463 O\n0.441027 0.547875 0.096454 O\n0.355122 0.173942 0.098576 O\n0.309482 0.824609 0.142640 O\n0.154237 0.548564 0.146257 O\n0.849379 0.446163 0.357319 O\n0.687969 0.173412 0.364319 O\n0.638252 0.832802 0.404925 O\n0.551796 0.444173 0.406541 O\n0.348183 0.052100 0.355664 O\n0.187227 0.326046 0.353870 O\n0.949194 0.946478 0.588668 O\n0.859991 0.345176 0.598934 O\n0.144446 0.675474 0.398172 O\n0.060489 0.050093 0.406258 O\n0.813809 0.680344 0.648758 O\n0.653167 0.947966 0.646993 O\n0.446241 0.556889 0.595245 O\n0.358242 0.178620 0.598750 O\n0.319259 0.829072 0.641088 O\n0.158640 0.548912 0.639953 O\n0.841086 0.453889 0.856646 O\n0.685525 0.172905 0.861733 O\n0.642437 0.827450 0.901477 O\n0.553562 0.447715 0.904123 O\n0.353383 0.057043 0.857296 O\n0.186263 0.324084 0.850884 O\n0.140984 0.660054 0.901033 O\n0.052999 0.057430 0.902679 O\n",
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"formula_full": "Li4 V4 P8 H4 O32",
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"updated_at": "2021-11-28T01:35:19.260000Z",
"spacegroup": 1
},
{
"id": "mp-1112589",
"created_at": "2022-09-04T14:41:29.199755Z",
"structure_string": "Cs2 Hg1 Pd1 F6\n1.0\n0.000000 4.563794 4.563794\n4.563794 0.000000 4.563794\n4.563794 4.563794 0.000000\nCs Hg Pd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pd\n0.757413 0.242587 0.242587 F\n0.242587 0.242587 0.757413 F\n0.242587 0.757413 0.757413 F\n0.242587 0.757413 0.242587 F\n0.757413 0.242587 0.757413 F\n0.757413 0.757413 0.242587 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.9989942974890305,
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"volume": 190.11137145139392,
"volume_molar": 11.448774389569397,
"formula_full": "Cs2 Hg1 Pd1 F6",
"formula_reduced": "Cs2HgPdF6",
"formula_anonymous": "ABC2D6",
"energy": -40.33269412,
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"updated_at": "2021-11-28T01:35:20.827000Z",
"spacegroup": 225
},
{
"id": "mp-1518464",
"created_at": "2022-09-04T14:41:22.160888Z",
"structure_string": "Ba1 Na1 Eu1 W1 O6\n1.0\n0.000000 -4.157581 -4.157581\n4.157581 -0.000000 -4.157581\n4.157581 -4.157581 0.000000\nBa Na Eu W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 -0.000000 Na\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 W\n0.733366 0.266634 0.266634 O\n0.266634 0.733366 0.733366 O\n0.733366 0.266634 0.733366 O\n0.266634 0.733366 0.266634 O\n0.733366 0.733366 0.266634 O\n0.266634 0.266634 0.733366 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.840763855067894,
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"volume": 143.73156454825275,
"volume_molar": 8.65571713364604,
"formula_full": "Ba1 Na1 Eu1 W1 O6",
"formula_reduced": "BaNaEuWO6",
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"updated_at": "2021-11-28T01:35:30.544000Z",
"spacegroup": 216
},
{
"id": "mp-1224746",
"created_at": "2022-09-04T14:41:24.598421Z",
"structure_string": "Fe1 Si2 Se4\n1.0\n-1.800621 -3.122776 0.019920\n3.622699 0.021216 -7.307111\n5.637730 -3.257946 0.162183\nFe Si Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.577848 0.153936 0.405531 Si\n0.422152 0.846064 0.594469 Si\n0.137594 0.265087 0.550173 Se\n0.615022 0.223360 0.036839 Se\n0.862406 0.734913 0.449827 Se\n0.384978 0.776640 0.963161 Se\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.04043873859937513,
"volume": 173.10134396991717,
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"formula_full": "Fe1 Si2 Se4",
"formula_reduced": "Fe(SiSe2)2",
"formula_anonymous": "AB2C4",
"energy": -36.99203432,
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"updated_at": "2021-11-28T01:35:18.715000Z",
"spacegroup": 12
},
{
"id": "mp-1179495",
"created_at": "2022-09-04T14:41:24.601944Z",
"structure_string": "Si1 Hg2 O4 F6\n1.0\n5.063969 0.000000 0.000000\n-0.160702 5.366464 0.000000\n-0.981181 -2.346706 6.604701\nSi Hg O F\n1 2 4 6\ndirect\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.395117 0.712346 0.953858 O\n0.604883 0.287654 0.046142 O\n0.421801 0.270770 0.152718 O\n0.578199 0.729230 0.847282 O\n0.047082 0.766750 0.620557 F\n0.952918 0.233250 0.379443 F\n0.680831 0.863736 0.399487 F\n0.319169 0.136264 0.600513 F\n0.892922 0.209932 0.710453 F\n0.107078 0.790068 0.289547 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Hg-O-Si",
"density": 5.618064455851883,
"density_atomic": 0.07242874032348655,
"volume": 179.48676094515034,
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"formula_full": "Si1 Hg2 O4 F6",
"formula_reduced": "SiHg2(O2F3)2",
"formula_anonymous": "AB2C4D6",
"energy": -59.49937162,
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"updated_at": "2021-11-28T01:35:23.511000Z",
"spacegroup": 2
},
{
"id": "mp-768487",
"created_at": "2022-09-04T14:41:24.601852Z",
"structure_string": "Li12 Mn4 B8 O24\n1.0\n8.036903 0.000000 0.000000\n0.000000 6.128276 0.000000\n0.000000 4.969251 9.742254\nLi Mn B O\n12 4 8 24\ndirect\n0.213128 0.807795 0.644834 Li\n0.705093 0.658872 0.868027 Li\n0.049588 0.371580 0.898246 Li\n0.549588 0.628420 0.601754 Li\n0.205093 0.341128 0.631973 Li\n0.713128 0.192205 0.855166 Li\n0.286872 0.807795 0.144834 Li\n0.794907 0.658872 0.368027 Li\n0.450412 0.371580 0.398246 Li\n0.950412 0.628420 0.101754 Li\n0.294907 0.341128 0.131973 Li\n0.786872 0.192205 0.355166 Li\n0.092161 0.932836 0.380325 Mn\n0.592161 0.067164 0.119675 Mn\n0.407839 0.932836 0.880325 Mn\n0.907839 0.067164 0.619675 Mn\n0.361887 0.436274 0.851018 B\n0.930182 0.128260 0.131268 B\n0.430182 0.871740 0.368732 B\n0.861887 0.563726 0.648982 B\n0.138113 0.436274 0.351018 B\n0.569818 0.128260 0.631268 B\n0.069818 0.871740 0.868732 B\n0.638113 0.563726 0.148982 B\n0.410844 0.620414 0.882182 O\n0.954709 0.782605 0.587096 O\n0.732196 0.538318 0.734082 O\n0.077102 0.244684 0.091956 O\n0.313667 0.873696 0.464190 O\n0.885809 0.002560 0.271200 O\n0.385809 0.997440 0.228800 O\n0.813667 0.126304 0.035810 O\n0.232196 0.461682 0.765918 O\n0.577102 0.755316 0.408044 O\n0.454709 0.217395 0.912904 O\n0.910844 0.379586 0.617818 O\n0.089156 0.620414 0.382182 O\n0.545291 0.782605 0.087096 O\n0.422898 0.244684 0.591956 O\n0.767804 0.538318 0.234082 O\n0.186333 0.873696 0.964190 O\n0.614191 0.002560 0.771200 O\n0.114191 0.997440 0.728800 O\n0.686333 0.126304 0.535810 O\n0.922898 0.755316 0.908044 O\n0.267804 0.461682 0.265918 O\n0.045291 0.217395 0.412904 O\n0.589156 0.379586 0.117818 O\n",
"nsites": 48,
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"elements": [
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"B",
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],
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"density": 2.6769046788620567,
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"volume": 479.82899897120063,
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"formula_full": "Li12 Mn4 B8 O24",
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"spacegroup": 14
},
{
"id": "mp-1205111",
"created_at": "2022-09-04T14:41:24.618454Z",
"structure_string": "Rb4 Os8 O36\n1.0\n5.894536 0.000000 0.000000\n0.000000 10.679045 0.000000\n0.000000 0.000000 13.533500\nRb Os O\n4 8 36\ndirect\n0.253126 0.617104 0.829558 Rb\n0.746874 0.382896 0.329558 Rb\n0.753126 0.882896 0.329558 Rb\n0.246874 0.117104 0.829558 Rb\n0.189549 0.601115 0.494873 Os\n0.810451 0.398885 0.994873 Os\n0.689549 0.898885 0.994873 Os\n0.310451 0.101115 0.494873 Os\n0.290306 0.686359 0.179386 Os\n0.709694 0.313641 0.679386 Os\n0.790306 0.813641 0.679386 Os\n0.209694 0.186359 0.179386 Os\n0.264868 0.848758 0.189876 O\n0.735132 0.151242 0.689876 O\n0.764868 0.651242 0.689876 O\n0.235132 0.348758 0.189876 O\n0.493257 0.618201 0.255299 O\n0.506743 0.381799 0.755299 O\n0.993257 0.881799 0.755299 O\n0.006743 0.118201 0.255299 O\n0.414755 0.865524 0.955813 O\n0.585245 0.134476 0.455813 O\n0.914755 0.634476 0.455813 O\n0.085245 0.365524 0.955813 O\n0.391938 0.711254 0.461409 O\n0.608062 0.288746 0.961409 O\n0.891938 0.788746 0.961409 O\n0.108062 0.211254 0.461409 O\n0.257949 0.618200 0.063572 O\n0.742051 0.381800 0.563572 O\n0.757949 0.881800 0.563572 O\n0.242051 0.118200 0.063572 O\n0.242940 0.976690 0.416223 O\n0.757060 0.023310 0.916223 O\n0.742940 0.523310 0.916223 O\n0.257060 0.476690 0.416223 O\n0.542368 0.859888 0.739458 O\n0.457632 0.140112 0.239458 O\n0.042368 0.640112 0.239458 O\n0.957632 0.359888 0.739458 O\n0.226753 0.528720 0.609695 O\n0.773247 0.471280 0.109695 O\n0.726753 0.971280 0.109695 O\n0.273247 0.028720 0.609695 O\n0.113898 0.742570 0.609239 O\n0.886102 0.257430 0.109239 O\n0.613898 0.757430 0.109239 O\n0.386102 0.242570 0.609239 O\n",
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"formula_full": "Rb4 Os8 O36",
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"spacegroup": 33
},
{
"id": "mp-851075",
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