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{
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{
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"formula_full": "Y4 Si2 Sb2 W13 O28",
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{
"id": "mp-1184900",
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"structure_string": "K3 Dy1\n1.0\n-2.912462 2.912462 6.644916\n2.912462 -2.912462 6.644916\n2.912462 2.912462 -6.644916\nK Dy\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Dy\n",
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{
"id": "mp-2670",
"created_at": "2022-09-04T14:39:19.921591Z",
"structure_string": "Nb6 Ga2\n1.0\n5.189021 0.000000 0.000000\n0.000000 5.189021 0.000000\n0.000000 0.000000 5.189021\nNb Ga\n6 2\ndirect\n0.000000 0.500000 0.750000 Nb\n0.500000 0.250000 0.000000 Nb\n0.750000 0.000000 0.500000 Nb\n0.000000 0.500000 0.250000 Nb\n0.500000 0.750000 0.000000 Nb\n0.250000 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
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"spacegroup": 223
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{
"id": "mp-1100764",
"created_at": "2022-09-04T14:39:19.922438Z",
"structure_string": "Ni3 Ag1\n1.0\n-1.841233 1.841233 3.685645\n1.841233 -1.841233 3.685645\n1.841233 1.841233 -3.685645\nNi Ag\n3 1\ndirect\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ag\n",
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{
"id": "mp-18292",
"created_at": "2022-09-04T14:39:19.927031Z",
"structure_string": "La8 Mn2 S12 O2\n1.0\n4.754027 -8.234217 0.000000\n4.754027 8.234217 0.000000\n0.000000 0.000000 6.865941\nLa Mn S O\n8 2 12 2\ndirect\n0.666667 0.333333 0.714874 La\n0.333333 0.666667 0.214874 La\n0.197273 0.802727 0.682985 La\n0.394546 0.197273 0.182985 La\n0.802727 0.605454 0.182985 La\n0.197273 0.394546 0.682985 La\n0.605454 0.802727 0.682985 La\n0.802727 0.197273 0.182985 La\n0.000000 0.000000 0.484487 Mn\n0.000000 0.000000 0.984487 Mn\n0.530862 0.061725 0.460864 S\n0.469138 0.938275 0.960864 S\n0.061725 0.530862 0.960864 S\n0.530862 0.469138 0.460864 S\n0.876490 0.123510 0.785240 S\n0.752981 0.876490 0.285240 S\n0.123510 0.247019 0.285240 S\n0.876490 0.752981 0.785240 S\n0.469138 0.530862 0.960864 S\n0.938275 0.469138 0.460864 S\n0.123510 0.876490 0.285240 S\n0.247019 0.123510 0.785240 S\n0.333333 0.666667 0.560845 O\n0.666667 0.333333 0.060845 O\n",
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{
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"structure_string": "Ca4 Pt4 Pb4\n1.0\n0.000000 -4.772544 0.000000\n-7.362064 0.000000 0.000000\n0.000000 0.000000 -8.333345\nCa Pt Pb\n4 4 4\ndirect\n0.750000 0.519739 0.192468 Ca\n0.750000 0.019739 0.307532 Ca\n0.250000 0.480261 0.807532 Ca\n0.250000 0.980261 0.692468 Ca\n0.750000 0.273220 0.598645 Pt\n0.750000 0.773220 0.901355 Pt\n0.250000 0.726780 0.401355 Pt\n0.250000 0.226780 0.098645 Pt\n0.750000 0.171194 0.923379 Pb\n0.750000 0.671194 0.576621 Pb\n0.250000 0.828806 0.076621 Pb\n0.250000 0.328806 0.423379 Pb\n",
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"formula_full": "Ca4 Pt4 Pb4",
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{
"id": "mp-1362071",
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"structure_string": "Ca6 Ga4 Fe4 O20\n1.0\n5.499737 0.000000 0.000000\n0.000000 5.814263 0.000000\n0.000000 5.439678 13.920340\nCa Ga Fe O\n6 4 4 20\ndirect\n0.730162 0.068546 0.885711 Ca\n0.771252 0.936691 0.111133 Ca\n0.766296 0.621472 0.407469 Ca\n0.228748 0.936691 0.611133 Ca\n0.233704 0.621472 0.907469 Ca\n0.269838 0.068546 0.385711 Ca\n0.812787 0.335791 0.248464 Ga\n0.187213 0.335791 0.748464 Ga\n0.307456 0.654070 0.246033 Ga\n0.692544 0.654070 0.746033 Ga\n0.739481 0.502816 0.005299 Fe\n0.746870 0.011981 0.502587 Fe\n0.260519 0.502816 0.505299 Fe\n0.253130 0.011981 0.002587 Fe\n0.853459 0.372277 0.752827 O\n0.026994 0.735222 0.514195 O\n0.973006 0.735222 0.014195 O\n0.729572 0.294644 0.136477 O\n0.494388 0.766343 0.015248 O\n0.512823 0.279530 0.978409 O\n0.505612 0.766343 0.515248 O\n0.278515 0.063060 0.857841 O\n0.346068 0.622454 0.752822 O\n0.146541 0.372277 0.252827 O\n0.487177 0.279530 0.478409 O\n0.770320 0.700255 0.861817 O\n0.721485 0.063060 0.357841 O\n0.653932 0.622454 0.252822 O\n0.999856 0.245371 0.476429 O\n0.270428 0.294644 0.636477 O\n0.214358 0.924661 0.139149 O\n0.000144 0.245371 0.976429 O\n0.785642 0.924661 0.639149 O\n0.229680 0.700255 0.361817 O\n",
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"formula_full": "Ca6 Ga4 Fe4 O20",
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{
"id": "mp-28825",
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"structure_string": "K12 Co4 O8\n1.0\n6.055867 -0.000007 0.001771\n-0.000025 7.373853 0.000013\n-0.000957 -0.000036 11.969473\nK Co O\n12 4 8\ndirect\n0.219140 0.250005 0.094333 K\n0.780851 0.749995 0.905664 K\n0.280879 0.249998 0.594282 K\n0.719139 0.750003 0.405717 K\n0.165184 0.500044 0.360195 K\n0.665198 0.999985 0.139796 K\n0.834797 0.000000 0.639803 K\n0.665200 0.500020 0.139796 K\n0.834799 0.500001 0.639803 K\n0.165186 0.999956 0.360194 K\n0.334811 0.999970 0.860203 K\n0.334816 0.500025 0.860205 K\n0.177135 0.750000 0.118128 Co\n0.322842 0.750000 0.618132 Co\n0.822868 0.250000 0.881870 Co\n0.677154 0.250000 0.381868 Co\n0.540505 0.749999 0.717373 O\n0.459487 0.250000 0.282624 O\n0.040565 0.249999 0.782606 O\n0.959433 0.750001 0.217397 O\n0.905053 0.249999 0.474203 O\n0.405109 0.749998 0.025794 O\n0.594888 0.250001 0.974209 O\n0.094958 0.750001 0.525803 O\n",
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{
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"structure_string": "P12 C4 N16 Cl28\n1.0\n13.009424 0.000000 0.000000\n0.000000 10.608215 0.000000\n0.000000 3.905838 10.039832\nP C N Cl\n12 4 16 28\ndirect\n0.350955 0.725962 0.261269 P\n0.395437 0.572937 0.759448 P\n0.293216 0.547320 0.525338 P\n0.793216 0.952680 0.474662 P\n0.850955 0.774038 0.738731 P\n0.649045 0.274038 0.738731 P\n0.706784 0.452680 0.474662 P\n0.104563 0.072937 0.759448 P\n0.149045 0.225962 0.261269 P\n0.895437 0.927063 0.240552 P\n0.206784 0.047320 0.525338 P\n0.604563 0.427063 0.240552 P\n0.520999 0.666933 0.151177 C\n0.479001 0.333067 0.848823 C\n0.979001 0.166933 0.151177 C\n0.020999 0.833067 0.848823 C\n0.137391 0.108977 0.609335 N\n0.907094 0.083578 0.142609 N\n0.225193 0.140712 0.374642 N\n0.725193 0.359288 0.625358 N\n0.862609 0.891023 0.390665 N\n0.944207 0.860836 0.763513 N\n0.274807 0.640712 0.374642 N\n0.092906 0.916422 0.857391 N\n0.555793 0.360836 0.763513 N\n0.444207 0.639164 0.236487 N\n0.637391 0.391023 0.390665 N\n0.362609 0.608977 0.609335 N\n0.407094 0.416422 0.857391 N\n0.055793 0.139164 0.236487 N\n0.592906 0.583578 0.142609 N\n0.774807 0.859288 0.625358 N\n0.904603 0.611715 0.700450 Cl\n0.349572 0.365738 0.535832 Cl\n0.735053 0.189493 0.903116 Cl\n0.264947 0.810507 0.096884 Cl\n0.523078 0.679944 0.759609 Cl\n0.476922 0.320056 0.240391 Cl\n0.150428 0.865738 0.535832 Cl\n0.095397 0.388285 0.299550 Cl\n0.404603 0.888285 0.299550 Cl\n0.033829 0.667738 0.969198 Cl\n0.966171 0.332262 0.030802 Cl\n0.764947 0.689493 0.903116 Cl\n0.792336 0.852518 0.146045 Cl\n0.207664 0.147482 0.853955 Cl\n0.595397 0.111715 0.700450 Cl\n0.292336 0.647482 0.853955 Cl\n0.466171 0.167738 0.969198 Cl\n0.151445 0.499136 0.606377 Cl\n0.707664 0.352518 0.146045 Cl\n0.533829 0.832262 0.030802 Cl\n0.023078 0.820056 0.240391 Cl\n0.849572 0.134262 0.464168 Cl\n0.650428 0.634262 0.464168 Cl\n0.235053 0.310507 0.096884 Cl\n0.848555 0.500864 0.393623 Cl\n0.976922 0.179944 0.759609 Cl\n0.651445 0.000864 0.393623 Cl\n0.348555 0.999136 0.606377 Cl\n",
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],
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"formula_full": "P12 C4 N16 Cl28",
"formula_reduced": "P3CN4Cl7",
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"updated_at": "2021-11-28T01:34:29.251000Z",
"spacegroup": 14
},
{
"id": "mp-1105132",
"created_at": "2022-09-04T14:39:20.320816Z",
"structure_string": "B1 H2 S3 N3 F4\n1.0\n5.852932 -0.156093 0.633689\n0.824100 7.064881 0.409151\n0.007926 -0.200385 10.329398\nB H S N F\n1 2 3 3 4\ndirect\n0.566316 0.777459 0.240625 B\n0.765123 0.428619 0.116416 H\n0.795780 0.256511 0.993307 H\n0.868884 0.137413 0.351459 S\n0.036839 0.174775 0.146176 S\n0.177537 0.406713 0.329275 S\n0.221834 0.307591 0.191059 N\n0.983112 0.304951 0.412903 N\n0.851518 0.308910 0.073486 N\n0.362434 0.795845 0.180670 F\n0.669250 0.585131 0.226555 F\n0.526008 0.813792 0.373790 F\n0.724565 0.899990 0.177578 F\n",
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"elements": [
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],
"chemical_system": "B-F-H-N-S",
"density": 0.8792189412677649,
"density_atomic": 0.03031777620245957,
"volume": 428.7913438369321,
"volume_molar": 19.86339868658126,
"formula_full": "B1 H2 S3 N3 F4",
"formula_reduced": "BH2S3N3F4",
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"updated_at": "2021-11-28T01:34:40.763000Z",
"spacegroup": 1
},
{
"id": "mp-541275",
"created_at": "2022-09-04T14:39:20.321193Z",
"structure_string": "Cs2 U1 Cl4 O2\n1.0\n3.922878 6.131182 0.000000\n-3.922878 6.131182 0.000000\n0.000000 1.038650 5.866388\nCs U Cl O\n2 1 4 2\ndirect\n0.666196 0.666196 0.677956 Cs\n0.333804 0.333804 0.322044 Cs\n0.000000 0.000000 0.000000 U\n0.148337 0.653029 0.798856 Cl\n0.346971 0.851663 0.201144 Cl\n0.851663 0.346971 0.201144 Cl\n0.653029 0.148337 0.798856 Cl\n0.116340 0.116340 0.766095 O\n0.883660 0.883660 0.233905 O\n",
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"volume": 282.1953084725205,
"volume_molar": 18.882442993701545,
"formula_full": "Cs2 U1 Cl4 O2",
"formula_reduced": "Cs2U(Cl2O)2",
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"updated_at": "2021-11-28T01:34:43.325000Z",
"spacegroup": 12
}
]
}