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{
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{
"id": "jvasp-114357",
"created_at": "2022-09-04T14:38:40.977475Z",
"updated_at": "2022-09-04T14:38:40.977508Z",
"structure_string": "Mg2 Te2\n1.0\n6.736805 -0.592011 -2.101762\n-0.598689 -4.908530 -0.431833\n2.630614 0.127516 -4.618500\nMg Te\n2 2\ndirect\n0.399431 0.067934 0.656635 Mg\n0.899307 0.567853 0.656766 Mg\n0.407960 0.566193 0.404804 Te\n0.908048 0.066131 0.404707 Te\n",
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{
"id": "jvasp-33877",
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"structure_string": "As6 W2\n1.0\n6.144603 -0.000000 -0.000000\n-3.072301 5.321381 0.000000\n-0.000000 -0.000000 4.581277\nAs W\n6 2\ndirect\n0.188043 0.376086 0.249999 As\n0.623914 0.811955 0.249999 As\n0.188043 0.811955 0.249999 As\n0.811957 0.623914 0.750001 As\n0.376085 0.188044 0.750001 As\n0.811957 0.188044 0.750001 As\n0.333334 0.666668 0.750001 W\n0.666666 0.333332 0.249999 W\n",
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{
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"structure_string": "Ti2 Br6\n1.0\n5.721277 0.040831 4.375675\n2.185106 5.287719 4.375676\n0.060583 0.040829 7.202490\nTi Br\n2 6\ndirect\n0.333368 0.333368 0.333368 Ti\n0.666633 0.666632 0.666632 Ti\n0.740778 0.421471 0.080647 Br\n0.919353 0.259223 0.578530 Br\n0.259223 0.578529 0.919353 Br\n0.421471 0.080647 0.740777 Br\n0.578530 0.919353 0.259223 Br\n0.080648 0.740777 0.421471 Br\n",
"nsites": 8,
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"elements": [
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{
"id": "jvasp-112207",
"created_at": "2022-09-04T14:38:44.863230Z",
"updated_at": "2022-09-04T14:38:44.863258Z",
"structure_string": "H26 C18\n1.0\n6.331047 0.013689 2.420651\n1.574676 6.499890 3.247704\n0.039510 -0.022210 8.246765\nH C\n26 18\ndirect\n0.504202 0.082493 0.103935 H\n0.861396 0.566682 0.768405 H\n0.138605 0.433319 0.231595 H\n0.726799 0.877074 0.317347 H\n0.273202 0.122926 0.682653 H\n0.252027 0.376952 0.658638 H\n0.943971 0.675106 0.401961 H\n0.056030 0.324895 0.598039 H\n0.093227 0.819940 0.557532 H\n0.906774 0.180060 0.442468 H\n0.328961 0.712876 0.413198 H\n0.671040 0.287124 0.586801 H\n0.288677 0.966412 0.401643 H\n0.747974 0.623048 0.341362 H\n0.977533 0.860374 0.823523 H\n0.711324 0.033589 0.598356 H\n0.495799 0.917507 0.896064 H\n0.661680 0.217238 0.886622 H\n0.373153 0.285197 0.932082 H\n0.626848 0.714804 0.067917 H\n0.338321 0.782762 0.113378 H\n-0.000566 0.624928 0.012785 H\n0.942490 0.165338 0.983356 H\n0.057511 0.834662 0.016644 H\n0.022468 0.139627 0.176477 H\n0.000567 0.375072 0.987215 H\n0.267973 0.811300 0.497705 C\n0.631003 0.679221 0.599635 C\n0.732028 0.188701 0.502295 C\n0.075541 0.755532 0.924351 C\n0.924460 0.244468 0.075649 C\n0.489553 0.765963 0.005202 C\n0.510448 0.234037 0.994798 C\n0.368999 0.320779 0.400364 C\n0.501223 0.388181 0.077650 C\n0.609289 0.271319 0.356023 C\n0.309603 0.694495 0.828864 C\n0.690398 0.305505 0.171135 C\n0.498778 0.611819 0.922349 C\n0.694349 0.610981 0.758174 C\n0.305652 0.389019 0.241826 C\n0.229312 0.285478 0.594280 C\n0.390713 0.728681 0.643976 C\n0.770689 0.714523 0.405719 C\n",
"nsites": 44,
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"C"
],
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"formula_full": "H26 C18",
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"formula_anonymous": "A9B13",
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{
"id": "jvasp-103262",
"created_at": "2022-09-04T14:38:39.795616Z",
"updated_at": "2022-09-04T14:38:39.795633Z",
"structure_string": "K1 Hg3\n1.0\n4.512017 -0.206912 -3.635374\n-1.160764 4.365058 -3.635374\n0.166760 0.206912 5.791928\nK Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750001 0.250000 0.500001 Hg\n0.250001 0.750000 0.500002 Hg\n0.500001 0.500000 0.000002 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
],
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"density": 8.888893489698868,
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"volume": 119.72095851174164,
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"formula_full": "K1 Hg3",
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},
{
"id": "jvasp-36179",
"created_at": "2022-09-04T14:38:31.772972Z",
"updated_at": "2022-09-04T14:38:31.772998Z",
"structure_string": "Cd2 Te2\n1.0\n-3.056817 -3.056974 -0.000000\n-3.056817 3.056974 0.000000\n0.000000 -0.000000 -6.112539\nCd Te\n2 2\ndirect\n0.250358 0.749643 0.750000 Cd\n0.749643 0.250358 0.250000 Cd\n0.750260 0.249741 0.750000 Te\n0.249741 0.750260 0.250000 Te\n",
"nsites": 4,
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"elements": [
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"Te"
],
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"density": 6.977460970117119,
"density_atomic": 0.03501443860820746,
"volume": 114.23858725132871,
"volume_molar": 17.199021316276077,
"formula_full": "Cd2 Te2",
"formula_reduced": "CdTe",
"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-21816",
"created_at": "2022-09-04T14:38:33.826351Z",
"updated_at": "2022-09-04T14:38:33.826378Z",
"structure_string": "Nb4 Pt12\n1.0\n0.000000 4.942377 0.003751\n5.615522 0.000000 0.000000\n0.000000 -1.738406 -9.261456\nNb Pt\n4 12\ndirect\n0.379160 0.750000 0.622468 Nb\n0.620840 0.250000 0.377533 Nb\n0.212819 0.750000 0.127555 Nb\n0.787181 0.250000 0.872446 Nb\n0.792229 0.750000 0.871726 Pt\n0.207771 0.250000 0.128275 Pt\n0.608431 0.750000 0.375694 Pt\n0.391569 0.250000 0.624307 Pt\n0.881163 0.999232 0.626020 Pt\n0.118837 0.499232 0.373980 Pt\n0.118837 0.000768 0.373980 Pt\n0.881163 0.500768 0.626020 Pt\n0.291741 0.998629 0.877385 Pt\n0.708259 0.498629 0.122616 Pt\n0.708259 0.001370 0.122616 Pt\n0.291741 0.501370 0.877385 Pt\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
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"density": 17.526565626524878,
"density_atomic": 0.06225533644738585,
"volume": 257.0060803305136,
"volume_molar": 9.673292449538879,
"formula_full": "Nb4 Pt12",
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"formula_anonymous": "AB3",
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"spacegroup": 11
},
{
"id": "jvasp-41387",
"created_at": "2022-09-04T14:38:33.836811Z",
"updated_at": "2022-09-04T14:38:33.836838Z",
"structure_string": "Co6 Pt2\n1.0\n5.213373 -0.000082 -0.000064\n-2.606757 4.514952 0.000093\n-0.000049 0.000055 4.138049\nCo Pt\n6 2\ndirect\n0.157843 0.315711 0.249997 Co\n0.684308 0.842157 0.250001 Co\n0.157838 0.842142 0.250004 Co\n0.842155 0.684294 0.750006 Co\n0.315692 0.157852 0.750002 Co\n0.842165 0.157865 0.749999 Co\n0.333345 0.666673 0.750004 Pt\n0.666654 0.333317 0.249999 Pt\n",
"nsites": 8,
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],
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"spacegroup": 194
},
{
"id": "jvasp-16803",
"created_at": "2022-09-04T14:38:31.778534Z",
"updated_at": "2022-09-04T14:38:31.778567Z",
"structure_string": "Mn1 Au1\n1.0\n3.204276 0.000000 -0.000000\n-0.000000 3.204276 -0.000000\n0.000000 -0.000000 3.204276\nMn Au\n1 1\ndirect\n0.500001 0.500001 0.500001 Mn\n0.000000 0.000000 0.000000 Au\n",
"nsites": 2,
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"density": 12.714388248035212,
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"formula_full": "Mn1 Au1",
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"spacegroup": 221
},
{
"id": "jvasp-110478",
"created_at": "2022-09-04T14:38:39.702539Z",
"updated_at": "2022-09-04T14:38:39.702560Z",
"structure_string": "Tl3 Cu1\n1.0\n4.700699 0.000000 -0.000000\n0.000000 4.700699 -0.000000\n0.000000 0.000000 4.700699\nTl Cu\n3 1\ndirect\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
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},
{
"id": "jvasp-112388",
"created_at": "2022-09-04T14:38:39.661694Z",
"updated_at": "2022-09-04T14:38:39.661719Z",
"structure_string": "Mg8 Si6\n1.0\n5.627553 0.136823 -1.475139\n-0.833267 7.688746 -4.060503\n0.013172 0.269036 6.373993\nMg Si\n8 6\ndirect\n0.295792 0.734703 0.573669 Mg\n0.116914 0.167337 0.874179 Mg\n0.304963 0.690296 0.044010 Mg\n0.353155 0.396873 0.566521 Mg\n0.840751 0.530231 0.546279 Mg\n0.621034 0.110064 -0.000157 Mg\n0.808431 0.487479 0.039315 Mg\n0.787503 0.850970 0.421995 Mg\n-0.030676 0.187484 0.416283 Si\n0.680785 0.187398 0.629423 Si\n0.703433 0.757590 0.927595 Si\n0.407029 0.440875 0.183684 Si\n0.311485 0.004063 0.469128 Si\n0.049354 0.954550 0.058144 Si\n",
"nsites": 14,
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"density_atomic": 0.04944509809475585,
"volume": 283.1423243042335,
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"formula_full": "Mg8 Si6",
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{
"id": "jvasp-116261",
"created_at": "2022-09-04T14:38:40.973861Z",
"updated_at": "2022-09-04T14:38:40.973887Z",
"structure_string": "Li2 H1\n1.0\n2.819996 0.096156 0.078859\n1.493962 -2.392792 0.267038\n-1.245853 0.188724 -4.962758\nLi H\n2 1\ndirect\n-0.197601 0.652143 0.226185 Li\n0.308658 0.175759 0.752283 Li\n0.055574 -0.086040 0.989208 H\n",
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}