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{
"id": "jvasp-57137",
"created_at": "2022-09-04T14:38:34.165360Z",
"updated_at": "2022-09-04T14:38:34.165393Z",
"structure_string": "K6 Li2 Ir2 O8\n1.0\n5.772843 0.022965 1.071565\n1.203958 7.087611 0.723115\n0.025122 0.018713 7.225348\nK Li Ir O\n6 2 2 8\ndirect\n0.977441 0.934050 0.756031 K\n0.750000 0.404127 0.595874 K\n0.477441 0.756029 0.934052 K\n0.522559 0.243970 0.065950 K\n0.022559 0.065949 0.243970 K\n0.250000 0.595872 0.404128 K\n0.250000 0.269436 0.730564 Li\n0.750000 0.730562 0.269438 Li\n0.500000 -0.000001 0.500001 Ir\n0.000000 0.500000 0.000000 Ir\n0.760831 0.793468 0.518882 O\n0.529709 0.088082 0.736904 O\n0.260831 0.518880 0.793470 O\n0.029709 0.736903 0.088083 O\n0.470291 0.911916 0.263098 O\n0.970290 0.263096 0.911918 O\n0.739168 0.481118 0.206532 O\n0.239168 0.206531 0.481120 O\n",
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{
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"updated_at": "2022-09-04T14:38:45.939084Z",
"structure_string": "Li2 V2 C4 O12\n1.0\n4.360818 -0.011224 -1.528288\n-1.570451 6.273819 2.524929\n-0.038539 -0.048239 6.942523\nLi V C O\n2 2 4 12\ndirect\n0.749992 0.082545 0.417449 Li\n0.250009 0.582550 0.917455 Li\n0.500000 0.159794 0.840205 V\n0.000000 0.659801 0.340199 V\n0.121013 0.120398 0.119125 C\n0.621022 0.620398 0.619126 C\n0.378979 0.380874 0.379603 C\n0.878988 0.880876 0.879601 C\n0.904038 0.627987 0.612889 O\n0.404029 0.127988 0.112887 O\n0.595972 0.887114 0.872012 O\n0.095963 0.387110 0.372013 O\n0.512803 0.238338 0.528130 O\n0.026641 0.020416 0.739408 O\n0.987190 0.971870 0.261659 O\n0.487197 0.471870 0.761661 O\n0.973359 0.260593 0.979583 O\n0.526633 0.520419 0.239408 O\n0.012810 0.738341 0.028131 O\n0.473368 0.760592 0.479581 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.10533803923193044,
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"formula_full": "Li2 V2 C4 O12",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-12591",
"created_at": "2022-09-04T14:38:33.512446Z",
"updated_at": "2022-09-04T14:38:33.512461Z",
"structure_string": "Ba2 H8 I4 O4\n1.0\n6.371197 0.049195 2.167323\n1.861611 6.093355 2.167323\n-0.011236 -0.008384 8.623284\nBa H I O\n2 8 4 4\ndirect\n0.595868 0.404132 0.250000 Ba\n0.404132 0.595867 0.749999 Ba\n0.879623 0.285551 0.546092 H\n0.714448 0.120377 0.953907 H\n0.285552 0.879622 0.046092 H\n0.271697 0.868214 0.376399 H\n0.868215 0.271696 0.876398 H\n0.728303 0.131785 0.623600 H\n0.131785 0.728303 0.123601 H\n0.120377 0.714448 0.453907 H\n0.807374 0.769632 0.849973 I\n0.230367 0.192626 0.650026 I\n0.769633 0.807373 0.349973 I\n0.192626 0.230367 0.150026 I\n0.270762 0.717532 0.442849 O\n0.717532 0.270762 0.942849 O\n0.729238 0.282467 0.557150 O\n0.282468 0.729237 0.057150 O\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.053857994158999896,
"volume": 334.21222385037754,
"volume_molar": 11.181516976331126,
"formula_full": "Ba2 H8 I4 O4",
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"formula_anonymous": "AB2C2D4",
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{
"id": "jvasp-51669",
"created_at": "2022-09-04T14:38:34.187785Z",
"updated_at": "2022-09-04T14:38:34.187814Z",
"structure_string": "K2 P2 H4 O4\n1.0\n3.304453 3.580664 -1.653750\n-3.304453 3.580664 1.653750\n-0.131228 0.000000 7.096189\nK P H O\n2 2 4 4\ndirect\n0.358049 0.358050 0.750000 K\n0.641949 0.641950 0.250000 K\n0.827860 0.827860 0.750000 P\n0.172139 0.172139 0.250000 P\n0.822607 0.083597 0.586938 H\n0.083596 0.822608 0.913062 H\n0.177392 0.916402 0.413062 H\n0.916402 0.177392 0.086938 H\n0.844062 0.591144 0.670228 O\n0.591143 0.844063 0.829772 O\n0.155936 0.408855 0.329772 O\n0.408855 0.155936 0.170228 O\n",
"nsites": 12,
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"elements": [
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{
"id": "jvasp-113773",
"created_at": "2022-09-04T14:38:46.219492Z",
"updated_at": "2022-09-04T14:38:46.219512Z",
"structure_string": "U1 Si2 Ru1 Rh1\n1.0\n3.825365 -0.005950 -4.238848\n-0.569950 3.782672 -4.238848\n0.005128 0.005950 5.709749\nU Si Ru Rh\n1 2 1 1\ndirect\n0.000000 0.000000 0.000000 U\n0.622158 0.622158 -0.000001 Si\n0.377841 0.377841 -0.000001 Si\n0.749999 0.250000 0.499999 Ru\n0.250000 0.750000 0.499999 Rh\n",
"nsites": 5,
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"elements": [
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],
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"volume": 82.79448967518269,
"volume_molar": 9.972001419526336,
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},
{
"id": "jvasp-113252",
"created_at": "2022-09-04T14:38:45.925545Z",
"updated_at": "2022-09-04T14:38:45.925562Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n6.444460 -0.008578 -0.716771\n-0.462356 6.427785 0.716701\n0.002881 -0.002731 5.251189\nLi Mn O F\n4 4 4 8\ndirect\n0.218355 0.609334 0.666020 Li\n0.390667 0.781643 0.166020 Li\n0.609332 0.218358 0.833980 Li\n0.781641 0.390665 0.333979 Li\n0.089283 0.089283 0.749995 Mn\n0.259335 0.259331 0.250002 Mn\n0.740667 0.740670 0.750003 Mn\n0.910714 0.910717 0.250001 Mn\n0.001335 0.193183 0.401198 O\n0.806811 -0.001337 0.901211 O\n0.193178 0.001332 0.098796 O\n-0.001334 0.806825 0.598807 O\n0.127365 0.376463 0.867396 F\n0.290962 0.536293 0.355854 F\n0.376475 0.127366 0.632590 F\n0.463706 0.709034 0.855856 F\n0.536289 0.290962 0.144145 F\n0.623533 0.872632 0.367406 F\n0.709040 0.463708 0.644145 F\n0.872635 0.623530 0.132599 F\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.09194247926814265,
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},
{
"id": "jvasp-112983",
"created_at": "2022-09-04T14:38:46.217241Z",
"updated_at": "2022-09-04T14:38:46.217268Z",
"structure_string": "Mg4 B2 P4 O20\n1.0\n6.449753 0.026968 0.683877\n0.888793 6.388278 0.683877\n-0.043789 -0.038280 8.252881\nMg B P O\n4 2 4 20\ndirect\n0.918608 0.765144 0.331907 Mg\n0.539294 0.136044 0.343452 Mg\n0.234856 0.081391 0.668093 Mg\n0.863956 0.460706 0.656548 Mg\n0.725030 0.727545 0.976153 B\n0.272455 0.274969 0.023848 B\n0.323962 0.540751 0.741650 P\n0.459248 0.676038 0.258350 P\n0.025456 0.245944 0.322684 P\n0.754055 0.974545 0.677317 P\n0.460489 0.185314 0.097786 O\n0.301292 0.478278 0.931573 O\n0.521722 0.698708 0.068428 O\n0.183427 0.410960 0.666734 O\n0.258229 0.773933 0.711208 O\n0.515795 0.446747 0.320735 O\n0.814685 0.539511 0.902214 O\n0.249559 0.117536 0.919892 O\n0.882464 0.750442 0.080109 O\n0.857269 0.780392 0.589646 O\n0.090673 0.318868 0.141004 O\n0.681131 0.909328 0.858996 O\n0.923488 0.446646 0.402401 O\n0.907442 0.133423 0.679897 O\n0.219609 0.142730 0.410355 O\n0.866576 0.092558 0.320104 O\n0.589039 0.816574 0.333267 O\n0.553253 0.484205 0.679265 O\n0.553354 0.076511 0.597600 O\n0.226067 0.741770 0.288793 O\n",
"nsites": 30,
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"density_atomic": 0.08818855559011406,
"volume": 340.1801945757574,
"volume_molar": 6.828710051664665,
"formula_full": "Mg4 B2 P4 O20",
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"spacegroup": 5
},
{
"id": "jvasp-106854",
"created_at": "2022-09-04T14:38:45.921826Z",
"updated_at": "2022-09-04T14:38:45.921860Z",
"structure_string": "Ag2 Sn1 Bi1 Se4\n1.0\n4.055200 -0.018899 13.035170\n1.965033 3.547344 13.035170\n-0.032246 -0.018899 13.651347\nAg Sn Bi Se\n2 1 1 4\ndirect\n0.506741 0.506741 0.506743 Ag\n0.242056 0.242056 0.242057 Ag\n0.757400 0.757399 0.757403 Sn\n0.995360 0.995359 0.995364 Bi\n0.874746 0.874746 0.874750 Se\n0.618888 0.618887 0.618890 Se\n0.374280 0.374280 0.374282 Se\n0.130525 0.130525 0.130525 Se\n",
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"volume": 198.89810677430734,
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"formula_full": "Ag2 Sn1 Bi1 Se4",
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"spacegroup": 160
},
{
"id": "jvasp-29653",
"created_at": "2022-09-04T14:38:34.203815Z",
"updated_at": "2022-09-04T14:38:34.203841Z",
"structure_string": "Cu4 P16 Se16 I4\n1.0\n9.513112 -0.127664 -0.000000\n-2.050875 9.290291 0.000000\n-0.000000 0.000000 12.503787\nCu P Se I\n4 16 16 4\ndirect\n0.904991 0.095009 0.500000 Cu\n0.595009 0.404991 0.000000 Cu\n0.404991 0.595009 0.000000 Cu\n0.095008 0.904991 0.500000 Cu\n0.755783 0.540382 0.259888 P\n0.255784 0.040382 0.240113 P\n0.540382 0.755784 0.259888 P\n0.244216 0.459617 0.740113 P\n0.716152 0.353295 0.145840 P\n0.459617 0.244217 0.740113 P\n0.959617 0.744217 0.759888 P\n0.146705 0.783848 0.645840 P\n0.646706 0.283848 0.854160 P\n0.744216 0.959618 0.759888 P\n0.783848 0.146706 0.645840 P\n0.040382 0.255784 0.240113 P\n0.216152 0.853294 0.354160 P\n0.853294 0.216153 0.354160 P\n0.353294 0.716152 0.145840 P\n0.283847 0.646706 0.854160 P\n0.850752 0.446571 0.407281 Se\n0.553429 0.149248 0.592719 Se\n0.350752 0.946571 0.092719 Se\n0.016576 0.016576 0.190972 Se\n0.149248 0.553429 0.592719 Se\n0.946570 0.350752 0.092719 Se\n0.446570 0.850752 0.407281 Se\n0.983423 0.983424 0.809028 Se\n0.516576 0.516576 0.309028 Se\n0.349444 0.849445 0.750000 Se\n0.053429 0.649248 0.907281 Se\n0.649248 0.053430 0.907281 Se\n0.483423 0.483424 0.690972 Se\n0.650555 0.150556 0.250000 Se\n0.849444 0.349445 0.750000 Se\n0.150555 0.650555 0.250000 Se\n0.310623 0.310623 0.015165 I\n0.810623 0.810623 0.484835 I\n0.189377 0.189377 0.515166 I\n0.689377 0.689377 0.984835 I\n",
"nsites": 40,
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],
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"formula_full": "Cu4 P16 Se16 I4",
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},
{
"id": "jvasp-27533",
"created_at": "2022-09-04T14:38:34.204159Z",
"updated_at": "2022-09-04T14:38:34.204186Z",
"structure_string": "Sr4 Sm2 Nb2 O12\n1.0\n0.000000 5.878001 0.000892\n6.019005 0.000000 0.000000\n0.000000 -5.840050 -8.379905\nSr Sm Nb O\n4 2 2 12\ndirect\n0.739691 0.955082 0.250972 Sr\n0.260309 0.455081 0.249028 Sr\n0.260309 0.044919 0.749028 Sr\n0.739690 0.544920 0.750971 Sr\n-0.000000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.269424 0.810126 0.546859 O\n0.730575 0.310126 0.953141 O\n0.825685 0.533116 0.231975 O\n0.174315 0.033116 0.268025 O\n0.174315 0.466884 0.768025 O\n0.632890 0.723018 0.446868 O\n0.367110 0.276983 0.553131 O\n0.632890 0.776983 0.946868 O\n0.269424 0.689875 0.046859 O\n0.367110 0.223018 0.053132 O\n0.825684 0.966885 0.731975 O\n0.730575 0.189875 0.453141 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.763937943413263,
"density_atomic": 0.06746561338139913,
"volume": 296.44731586349405,
"volume_molar": 8.926237320270712,
"formula_full": "Sr4 Sm2 Nb2 O12",
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"spacegroup": 14
},
{
"id": "jvasp-106200",
"created_at": "2022-09-04T14:38:40.325978Z",
"updated_at": "2022-09-04T14:38:40.325988Z",
"structure_string": "K2 Rb1 Gd1 Cl6\n1.0\n6.950341 0.000000 4.012781\n2.316780 6.552845 4.012781\n0.000000 0.000000 8.025563\nK Rb Gd Cl\n2 1 1 6\ndirect\n0.750000 0.750001 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Gd\n0.766964 0.233036 0.233036 Cl\n0.233036 0.233036 0.766964 Cl\n0.233036 0.766965 0.766964 Cl\n0.233036 0.766965 0.233035 Cl\n0.766964 0.233036 0.766964 Cl\n0.766964 0.766965 0.233035 Cl\n",
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"elements": [
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],
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"density_atomic": 0.02735826070602291,
"volume": 365.52031240050667,
"volume_molar": 22.012147719150246,
"formula_full": "K2 Rb1 Gd1 Cl6",
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},
{
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"created_at": "2022-09-04T14:38:32.523624Z",
"updated_at": "2022-09-04T14:38:32.523649Z",
"structure_string": "Nd4 Be4 Si2 O14\n1.0\n7.511577 0.000000 0.000000\n0.000000 7.511577 -0.000000\n0.000000 -0.000000 4.895634\nNd Be Si O\n4 4 2 14\ndirect\n0.839615 0.660386 0.494269 Nd\n0.339615 0.839615 0.505730 Nd\n0.660386 0.160385 0.505730 Nd\n0.160385 0.339615 0.494269 Nd\n0.135467 0.635467 0.962966 Be\n0.635467 0.864534 0.037033 Be\n0.864534 0.364533 0.962966 Be\n0.364533 0.135467 0.037033 Be\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.423059 0.335546 0.191124 O\n0.576942 0.664455 0.191124 O\n0.923059 0.164455 0.808875 O\n0.835546 0.923059 0.191124 O\n0.164455 0.076942 0.191124 O\n0.076942 0.835546 0.808875 O\n0.359057 0.140943 0.712405 O\n0.500000 0.000000 0.169797 O\n0.640944 0.859057 0.712405 O\n0.140943 0.640944 0.287594 O\n0.335546 0.576942 0.808875 O\n0.859057 0.359057 0.287594 O\n0.000000 0.500000 0.830202 O\n0.664455 0.423059 0.808875 O\n",
"nsites": 24,
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],
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"formula_full": "Nd4 Be4 Si2 O14",
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}
]
}