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{
"id": "jvasp-51717",
"created_at": "2022-09-04T14:38:16.098007Z",
"updated_at": "2022-09-04T14:38:16.098029Z",
"structure_string": "Mg4 H8 Ru2\n1.0\n3.485615 4.187037 -0.000000\n-3.485615 4.187037 -0.000000\n0.000000 0.000000 4.813401\nMg H Ru\n4 8 2\ndirect\n0.069791 0.647653 0.250000 Mg\n0.352348 0.930210 0.750000 Mg\n0.930210 0.352348 0.750000 Mg\n0.647653 0.069791 0.250000 Mg\n0.354030 0.867471 0.250000 H\n0.132530 0.645971 0.750000 H\n0.645971 0.132530 0.750000 H\n0.867471 0.354030 0.250000 H\n0.279557 0.279557 0.014064 H\n0.720444 0.720444 0.985936 H\n0.279557 0.279557 0.485936 H\n0.720444 0.720444 0.514064 H\n0.131424 0.131424 0.250000 Ru\n0.868577 0.868577 0.750000 Ru\n",
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{
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"structure_string": "Fe2 H2 O4\n1.0\n2.384019 0.000000 -0.587422\n0.000000 3.847555 0.000000\n0.594125 0.000000 7.542632\nFe H O\n2 2 4\ndirect\n0.689652 0.813547 0.379304 Fe\n0.310348 0.313545 0.620696 Fe\n0.557789 0.813408 0.115577 H\n0.442211 0.313409 0.884423 H\n0.715434 0.313559 0.430867 O\n0.284566 0.813561 0.569132 O\n0.083371 0.813491 0.166745 O\n0.916626 0.313489 0.833254 O\n",
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},
{
"id": "jvasp-10209",
"created_at": "2022-09-04T14:38:16.086889Z",
"updated_at": "2022-09-04T14:38:16.086913Z",
"structure_string": "K4 As4 Pd2\n1.0\n6.014413 0.000000 -0.000000\n0.000000 5.858023 -2.711425\n-0.000000 0.096822 7.893013\nK As Pd\n4 4 2\ndirect\n0.750000 0.417815 0.835630 K\n0.250000 0.582184 0.164369 K\n0.750000 0.795890 0.591782 K\n0.250000 0.204109 0.408216 K\n0.250000 0.696044 0.772431 As\n0.750000 0.303955 0.227567 As\n0.750000 0.923612 0.227567 As\n0.250000 0.076388 0.772432 As\n0.000000 0.000000 0.000000 Pd\n0.500000 -0.000000 0.000000 Pd\n",
"nsites": 10,
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"elements": [
"K",
"As",
"Pd"
],
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"density": 3.971705433593535,
"density_atomic": 0.03575641853912295,
"volume": 279.67006788049764,
"volume_molar": 16.84212515135112,
"formula_full": "K4 As4 Pd2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 63
},
{
"id": "jvasp-19760",
"created_at": "2022-09-04T14:38:16.231138Z",
"updated_at": "2022-09-04T14:38:16.231156Z",
"structure_string": "Ca2 Si2\n1.0\n3.908106 0.000000 -0.000000\n0.000000 4.185835 -1.745501\n-0.000000 -0.032394 5.814029\nCa Si\n2 2\ndirect\n0.250000 0.861161 0.722318 Ca\n0.750001 0.138841 0.277683 Ca\n0.250000 0.570555 0.141108 Si\n0.750001 0.429447 0.858893 Si\n",
"nsites": 4,
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"elements": [
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"density": 2.38569850810394,
"density_atomic": 0.042154561405118154,
"volume": 94.88890090822636,
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"formula_full": "Ca2 Si2",
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"spacegroup": 63
},
{
"id": "jvasp-17645",
"created_at": "2022-09-04T14:38:16.553384Z",
"updated_at": "2022-09-04T14:38:16.553395Z",
"structure_string": "Yb2 In4 Pd2\n1.0\n4.417060 0.000000 -0.000000\n-2.208531 5.100349 0.000000\n-0.000000 0.000000 7.990842\nYb In Pd\n2 4 2\ndirect\n0.931986 0.863971 0.250000 Yb\n0.068014 0.136029 0.750000 Yb\n0.357563 0.715127 0.551498 In\n0.642437 0.284873 0.448502 In\n0.357563 0.715127 0.948501 In\n0.642437 0.284873 0.051498 In\n0.782702 0.565404 0.750000 Pd\n0.217298 0.434596 0.250000 Pd\n",
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"volume": 180.022063993021,
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"formula_full": "Yb2 In4 Pd2",
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{
"id": "jvasp-43377",
"created_at": "2022-09-04T14:38:16.623533Z",
"updated_at": "2022-09-04T14:38:16.623553Z",
"structure_string": "Li4 V2 F12\n1.0\n0.000000 5.517078 0.000000\n-7.924155 2.758539 0.000000\n0.000000 0.000000 5.506084\nLi V F\n4 2 12\ndirect\n0.140512 0.718976 0.749999 Li\n0.844529 0.310942 0.749999 Li\n0.155472 0.689058 0.250000 Li\n0.859489 0.281023 0.250000 Li\n0.622633 0.754735 0.250000 V\n0.377367 0.245265 0.749999 V\n0.114000 0.258173 0.982111 F\n0.114000 0.258173 0.517888 F\n0.627826 0.258173 0.982111 F\n0.260377 0.479246 0.749999 F\n0.739624 0.520754 0.250000 F\n0.372174 0.741826 0.482112 F\n0.886000 0.741826 0.017888 F\n0.627826 0.258173 0.517888 F\n0.372174 0.741826 0.017888 F\n0.487795 0.024411 0.749999 F\n0.886000 0.741826 0.482112 F\n0.512206 0.975589 0.250000 F\n",
"nsites": 18,
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"elements": [
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"F"
],
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"density_atomic": 0.07477692233235039,
"volume": 240.71597811953197,
"volume_molar": 8.053475018982788,
"formula_full": "Li4 V2 F12",
"formula_reduced": "Li2VF6",
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},
{
"id": "jvasp-22149",
"created_at": "2022-09-04T14:38:16.841053Z",
"updated_at": "2022-09-04T14:38:16.841076Z",
"structure_string": "Sm6 Ir2 O14\n1.0\n6.548543 -0.018083 0.000000\n-2.345814 6.113991 -0.000000\n0.000000 -0.000000 7.484413\nSm Ir O\n6 2 14\ndirect\n0.525969 0.079508 0.250000 Sm\n0.474032 0.920493 0.750000 Sm\n0.079508 0.525969 0.250000 Sm\n0.920493 0.474032 0.750000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.437019 0.182454 0.539741 O\n0.562981 0.817546 0.039742 O\n0.817546 0.562981 0.039742 O\n0.590764 0.590764 0.750000 O\n0.437019 0.182454 0.960258 O\n0.817546 0.562981 0.460258 O\n0.182454 0.437019 0.960258 O\n0.157705 0.893424 0.250000 O\n0.842295 0.106576 0.750000 O\n0.893424 0.157705 0.250000 O\n0.106576 0.842295 0.750000 O\n0.409236 0.409236 0.250000 O\n0.562981 0.817546 0.460258 O\n0.182454 0.437019 0.539741 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 8.379682944299697,
"density_atomic": 0.07349466757183636,
"volume": 299.34144512588483,
"volume_molar": 8.193983262954065,
"formula_full": "Sm6 Ir2 O14",
"formula_reduced": "Sm3IrO7",
"formula_anonymous": "AB3C7",
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"spacegroup": 63
},
{
"id": "jvasp-13168",
"created_at": "2022-09-04T14:38:16.918641Z",
"updated_at": "2022-09-04T14:38:16.918660Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n4.948572 -0.002611 0.000000\n1.887320 4.574537 0.000000\n0.000000 -0.000000 6.068349\nLi Co P O\n2 2 2 8\ndirect\n0.331435 0.331437 0.750000 Li\n0.668563 0.668564 0.250000 Li\n0.000000 0.000000 0.500001 Co\n0.000000 0.000000 0.000000 Co\n0.351127 0.351129 0.250000 P\n0.648871 0.648872 0.750000 P\n0.243503 0.694850 0.250000 O\n0.756495 0.305151 0.750000 O\n0.245680 0.245681 0.458403 O\n0.754321 0.754320 0.958404 O\n0.245680 0.245681 0.041597 O\n0.694850 0.243505 0.250000 O\n0.754321 0.754320 0.541596 O\n0.305150 0.756496 0.750000 O\n",
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"elements": [
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"P",
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],
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"density": 3.8877295519059447,
"density_atomic": 0.10189102223405598,
"volume": 137.40170324172732,
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"formula_full": "Li2 Co2 P2 O8",
"formula_reduced": "LiCoPO4",
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"spacegroup": 63
},
{
"id": "jvasp-51647",
"created_at": "2022-09-04T14:38:16.969529Z",
"updated_at": "2022-09-04T14:38:16.969557Z",
"structure_string": "U4 Al18 Co6\n1.0\n7.425127 0.005137 -0.000000\n-3.624554 6.480366 0.000000\n0.000000 -0.000000 9.259300\nU Al Co\n4 18 6\ndirect\n0.994990 0.673614 0.250000 U\n0.005012 0.326387 0.750000 U\n0.673614 0.994990 0.250000 U\n0.326387 0.005012 0.750000 U\n0.872968 0.872968 0.750000 Al\n0.445256 0.659376 0.750000 Al\n0.666364 0.666363 0.452375 Al\n0.333638 0.333638 0.547625 Al\n0.336502 0.999559 0.071883 Al\n0.554745 0.340626 0.250000 Al\n0.127033 0.127033 0.250000 Al\n0.000442 0.663499 0.928117 Al\n0.663499 0.000442 0.571883 Al\n0.999559 0.336502 0.071883 Al\n0.666364 0.666363 0.047625 Al\n0.340626 0.554745 0.250000 Al\n0.000442 0.663499 0.571883 Al\n0.659376 0.445256 0.750000 Al\n0.663499 0.000442 0.928117 Al\n0.999559 0.336502 0.428117 Al\n0.333638 0.333638 0.952375 Al\n0.336502 0.999559 0.428117 Al\n0.328410 0.671592 0.500000 Co\n0.671592 0.328410 0.500000 Co\n0.671592 0.328410 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.328410 0.671592 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
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"formula_full": "U4 Al18 Co6",
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{
"id": "jvasp-110071",
"created_at": "2022-09-04T14:38:17.229274Z",
"updated_at": "2022-09-04T14:38:17.229300Z",
"structure_string": "Sm2 Si2 Ru4 C2\n1.0\n5.893461 -0.001655 0.000000\n-4.613682 3.666991 0.000000\n0.000000 -0.000000 7.183611\nSm Si Ru C\n2 2 4 2\ndirect\n0.549237 0.450762 0.250000 Sm\n0.450762 0.549237 0.750000 Sm\n0.270744 0.729255 0.250000 Si\n0.729255 0.270743 0.750000 Si\n0.835401 0.164597 0.057549 Ru\n0.164598 0.835402 0.942450 Ru\n0.164598 0.835402 0.557549 Ru\n0.835401 0.164597 0.442450 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"updated_at": "2022-09-04T14:38:17.393122Z",
"structure_string": "Dy6 Mn2 B14\n1.0\n3.447039 0.000000 0.000000\n-1.723520 7.862317 -0.000000\n0.000000 0.000000 9.290135\nDy Mn B\n6 2 14\ndirect\n0.104167 0.208333 0.939310 Dy\n0.895833 0.791667 0.439310 Dy\n0.104167 0.208333 0.560689 Dy\n0.759057 0.518114 0.750000 Dy\n0.240943 0.481886 0.250000 Dy\n0.895833 0.791667 0.060689 Dy\n0.946042 0.892083 0.750000 Mn\n0.053958 0.107917 0.250000 Mn\n0.630045 0.260090 0.347192 B\n0.369955 0.739910 0.652807 B\n0.272775 0.545549 0.532820 B\n0.460466 0.920932 0.250000 B\n0.272775 0.545549 0.967179 B\n0.630045 0.260090 0.152808 B\n0.369955 0.739910 0.847192 B\n0.478203 0.956405 0.598328 B\n0.521798 0.043595 0.401672 B\n0.521798 0.043595 0.098328 B\n0.478203 0.956405 0.901671 B\n0.539534 0.079068 0.750000 B\n0.727226 0.454451 0.032821 B\n0.727226 0.454451 0.467179 B\n",
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},
{
"id": "jvasp-34424",
"created_at": "2022-09-04T14:38:17.427910Z",
"updated_at": "2022-09-04T14:38:17.427942Z",
"structure_string": "Na2 I2 O4 F4\n1.0\n5.092749 0.029085 0.000000\n-0.218087 5.088160 -0.000000\n0.000000 0.000000 7.274170\nNa I O F\n2 2 4 4\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.465837 0.534163 0.250000 I\n0.534162 0.465838 0.750000 I\n0.311464 0.688536 0.442723 O\n0.311464 0.688536 0.057277 O\n0.688535 0.311465 0.557277 O\n0.688535 0.311465 0.942723 O\n0.825791 0.761407 0.750000 F\n0.238593 0.174209 0.750000 F\n0.761406 0.825792 0.250000 F\n0.174208 0.238594 0.250000 F\n",
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}
]
}