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{
"id": "jvasp-116824",
"created_at": "2022-09-04T14:38:45.914656Z",
"updated_at": "2022-09-04T14:38:45.914685Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.172449 -0.000290 -0.002530\n-0.000380 8.960217 0.006643\n-0.002614 0.000660 9.565736\nLi Mn P O\n4 4 4 16\ndirect\n0.499898 0.499943 0.239346 Li\n0.999883 -0.000057 0.239410 Li\n-0.000112 0.999895 0.739397 Li\n0.499878 0.499897 0.739346 Li\n0.499817 0.833366 0.122621 Mn\n0.499873 0.166679 0.622620 Mn\n0.999869 0.333363 0.122628 Mn\n-0.000170 0.666679 0.622626 Mn\n0.000050 0.666647 0.259223 P\n0.500117 0.166650 0.259219 P\n0.500018 0.833338 0.759222 P\n0.000083 0.333340 0.759227 P\n0.148674 0.527781 0.203165 O\n0.648676 0.027776 0.203127 O\n0.782614 0.838242 0.702999 O\n0.282603 0.338254 0.702898 O\n0.717007 0.661746 0.203454 O\n0.217003 0.161754 0.203557 O\n0.350962 0.972185 0.703097 O\n0.500785 0.833601 0.918475 O\n0.365760 0.689415 0.703611 O\n0.865753 0.189413 0.703679 O\n0.000784 0.666558 0.418478 O\n0.501105 0.166578 0.418473 O\n0.633802 0.310555 0.203020 O\n0.001107 0.333606 0.918480 O\n0.850964 0.472182 0.703148 O\n0.133806 0.810560 0.203093 O\n",
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{
"id": "jvasp-113462",
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"structure_string": "S2 N1\n1.0\n4.107071 -0.000000 0.000000\n-2.053536 3.556828 -0.000000\n-0.000000 -0.000000 2.837233\nS N\n2 1\ndirect\n0.333333 0.666668 0.000000 S\n0.666666 0.333334 0.000000 S\n0.000000 0.000000 0.000000 N\n",
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"elements": [
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{
"id": "jvasp-117175",
"created_at": "2022-09-04T14:38:45.906081Z",
"updated_at": "2022-09-04T14:38:45.906113Z",
"structure_string": "Tb6 Ge8\n1.0\n5.728699 0.006592 0.000000\n-4.275085 3.813356 0.000000\n0.000000 -0.000000 14.324824\nTb Ge\n6 8\ndirect\n0.669560 0.330440 0.096579 Tb\n0.330441 0.669560 0.903421 Tb\n0.330441 0.669560 0.596579 Tb\n0.669560 0.330440 0.403421 Tb\n0.953867 0.046132 0.250000 Tb\n0.046134 0.953868 0.750000 Tb\n0.379897 0.620105 0.109110 Ge\n0.620105 0.379896 0.890889 Ge\n0.620105 0.379896 0.609110 Ge\n0.379897 0.620105 0.390889 Ge\n0.224899 0.775103 0.250000 Ge\n0.775102 0.224898 0.750000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ge-Tb",
"density": 8.133025895111812,
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"volume": 313.33761988913807,
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"formula_full": "Tb6 Ge8",
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{
"id": "jvasp-118602",
"created_at": "2022-09-04T14:38:45.905345Z",
"updated_at": "2022-09-04T14:38:45.905371Z",
"structure_string": "Li1 Ag2\n1.0\n4.308823 0.000000 0.000000\n0.000000 2.724349 0.000000\n0.000000 0.000000 5.507272\nLi Ag\n1 2\ndirect\n0.466697 0.000000 0.000000 Li\n-0.033349 0.000000 0.743806 Ag\n-0.033349 0.000000 0.256194 Ag\n",
"nsites": 3,
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"elements": [
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},
{
"id": "jvasp-107384",
"created_at": "2022-09-04T14:38:45.902189Z",
"updated_at": "2022-09-04T14:38:45.902216Z",
"structure_string": "Co4 O4\n1.0\n4.066605 -0.002801 1.814819\n0.812784 3.984566 -1.814871\n0.002637 -0.003196 5.456258\nCo O\n4 4\ndirect\n0.000028 -0.000026 -0.000011 Co\n0.250027 0.249972 0.499988 Co\n0.500033 0.499976 -0.000012 Co\n0.750026 0.749968 0.499988 Co\n0.874989 0.125031 0.750009 O\n0.124973 0.375015 0.250012 O\n0.374964 0.625029 0.750013 O\n0.624965 0.875039 0.250016 O\n",
"nsites": 8,
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{
"id": "jvasp-112185",
"created_at": "2022-09-04T14:38:45.896689Z",
"updated_at": "2022-09-04T14:38:45.896707Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.858700 -0.028515 0.387548\n1.640046 4.159224 0.499010\n0.177804 -0.021064 16.977612\nCd H C O\n1 18 11 4\ndirect\n0.117390 -0.019451 0.847087 Cd\n0.694000 0.683653 0.501603 H\n0.677231 0.178666 0.580595 H\n0.350768 0.419378 0.128432 H\n0.813674 0.253939 0.272172 H\n0.326674 0.384420 0.274496 H\n0.760761 0.212801 0.425714 H\n0.275144 0.344789 0.423798 H\n0.209205 0.822677 0.497326 H\n0.838559 0.297600 0.119484 H\n0.823569 0.160673 0.005814 H\n0.396643 0.980175 0.047915 H\n0.799780 0.765565 0.191856 H\n0.311468 0.901229 0.196674 H\n0.761645 0.722988 0.347153 H\n0.274708 0.860469 0.347302 H\n0.585799 0.659684 0.656413 H\n0.110279 0.799742 0.644627 H\n0.194783 0.309008 0.573249 H\n0.693648 0.624570 0.972230 C\n0.560373 0.725601 0.045421 C\n0.581120 0.512144 0.121094 C\n0.563765 0.682507 0.195571 C\n0.559366 0.471090 0.272581 C\n0.423984 0.395048 0.576058 C\n0.507226 0.430494 0.424349 C\n0.459429 0.602205 0.499827 C\n0.356908 0.578600 0.650104 C\n0.288060 0.396859 0.727147 C\n0.526121 0.640823 0.347752 C\n0.886882 0.297511 0.961713 O\n0.352850 0.460593 0.794359 O\n0.158174 0.176610 0.722521 O\n0.668644 0.804019 0.904315 O\n",
"nsites": 34,
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"C",
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],
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"density": 1.9869193916293093,
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"volume": 273.0090631512403,
"volume_molar": 4.83558531486029,
"formula_full": "Cd1 H18 C11 O4",
"formula_reduced": "CdH18C11O4",
"formula_anonymous": "AB4C11D18",
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},
{
"id": "jvasp-113134",
"created_at": "2022-09-04T14:38:45.894554Z",
"updated_at": "2022-09-04T14:38:45.894576Z",
"structure_string": "Mg2 In3 Mo1 S8\n1.0\n6.585139 0.000219 3.802153\n2.194779 6.231991 3.801884\n-0.000080 0.000115 7.604017\nMg In Mo S\n2 3 1 8\ndirect\n0.874551 0.876357 0.874546 Mg\n0.125454 0.123644 0.125450 Mg\n0.500000 0.500006 0.499992 In\n0.499999 0.499994 0.000002 In\n-0.000001 0.499999 0.500004 In\n0.500001 -0.000000 0.500002 Mo\n0.734041 0.757831 0.734044 S\n0.265952 0.242177 0.725914 S\n0.256405 0.730794 0.256401 S\n0.725917 0.242177 0.265949 S\n0.743592 0.269208 0.743593 S\n0.274086 0.757822 0.734050 S\n0.265956 0.242164 0.265965 S\n0.734052 0.757828 0.274083 S\n",
"nsites": 14,
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],
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"volume": 312.05397796462614,
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{
"id": "jvasp-116821",
"created_at": "2022-09-04T14:38:45.891398Z",
"updated_at": "2022-09-04T14:38:45.891414Z",
"structure_string": "Li6 Mn6 O6 F10\n1.0\n5.125403 0.001523 2.710348\n-1.927182 9.762333 -2.550601\n0.073931 -0.000626 6.059675\nLi Mn O F\n6 6 6 10\ndirect\n0.183644 0.568078 0.199397 Li\n0.676767 0.065978 0.713250 Li\n0.883531 0.613783 0.843712 Li\n0.379674 0.110865 0.351545 Li\n-0.001223 0.014926 0.018763 Li\n0.503686 0.517810 0.511802 Li\n0.937107 0.311824 0.438007 Mn\n0.921320 0.307421 0.944226 Mn\n0.422157 0.807593 0.443976 Mn\n0.437763 0.812324 0.937055 Mn\n0.441972 0.307481 0.944237 Mn\n0.942288 0.808081 0.442234 Mn\n0.078836 0.695984 0.532235 O\n0.577441 0.196684 0.041542 O\n0.310377 0.903881 0.279971 O\n0.567880 0.720978 0.590635 O\n0.071190 0.216804 0.075013 O\n0.804722 0.408499 0.798664 O\n0.315840 0.450591 0.307970 F\n0.301553 0.429493 0.826731 F\n0.799895 0.931269 0.335396 F\n0.557019 0.685543 0.041491 F\n0.052126 0.174305 0.562569 F\n0.088212 0.685737 0.038099 F\n0.560454 0.174183 0.561941 F\n0.826866 0.450109 0.306888 F\n0.320163 0.939891 0.829920 F\n0.788737 0.939869 0.832727 F\n",
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{
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"created_at": "2022-09-04T14:38:45.890515Z",
"updated_at": "2022-09-04T14:38:45.890542Z",
"structure_string": "H2 S2\n1.0\n3.842185 -0.784526 -0.715190\n0.715547 -5.029917 0.487477\n1.319417 0.075924 -3.758425\nH S\n2 2\ndirect\n0.007790 0.305147 0.351862 H\n0.383399 0.647603 0.029902 H\n0.234946 0.175218 0.956744 S\n0.627240 0.799115 -0.038047 S\n",
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{
"id": "jvasp-117171",
"created_at": "2022-09-04T14:38:45.890427Z",
"updated_at": "2022-09-04T14:38:45.890449Z",
"structure_string": "Zr8 In4 Au8\n1.0\n7.618524 -0.000000 0.000000\n0.000000 7.618524 0.000000\n-0.000000 -0.000000 7.101968\nZr In Au\n8 4 8\ndirect\n0.145941 0.145941 -0.000000 Zr\n0.854059 0.854059 -0.000000 Zr\n0.645940 0.354059 0.500000 Zr\n0.354059 0.645940 0.500000 Zr\n0.695527 0.304472 -0.000000 Zr\n0.304472 0.695527 -0.000000 Zr\n0.804472 0.804472 0.500000 Zr\n0.195528 0.195528 0.500000 Zr\n-0.000000 0.500000 0.750000 In\n-0.000000 0.500000 0.250000 In\n0.500000 0.000000 0.750000 In\n0.500000 0.000000 0.250000 In\n0.370059 0.370059 0.205393 Au\n0.629941 0.629941 0.794608 Au\n0.629941 0.629941 0.205393 Au\n0.870058 0.129941 0.705393 Au\n0.870058 0.129941 0.294607 Au\n0.370059 0.370059 0.794608 Au\n0.129941 0.870058 0.294607 Au\n0.129941 0.870058 0.705393 Au\n",
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"structure_string": "Y1 Pb1 O4\n1.0\n-2.125149 2.125149 5.756694\n2.125149 -2.125149 5.756694\n2.125149 2.125149 -5.756694\nY Pb O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Pb\n0.941056 0.441056 0.500000 O\n0.203696 0.203696 0.000000 O\n0.796303 0.796303 0.000000 O\n0.558944 0.058944 0.500000 O\n",
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{
"id": "jvasp-113447",
"created_at": "2022-09-04T14:38:45.882039Z",
"updated_at": "2022-09-04T14:38:45.882056Z",
"structure_string": "B2 O1\n1.0\n3.694485 0.000000 0.000000\n0.000000 2.701009 0.000000\n0.000000 0.000000 3.292642\nB O\n2 1\ndirect\n0.031581 0.000000 0.748301 B\n0.031581 0.000000 0.251699 B\n0.336838 0.000000 0.000000 O\n",
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"formula_full": "B2 O1",
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}
]
}