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{
"id": "jvasp-95753",
"created_at": "2022-09-04T14:36:05.219079Z",
"updated_at": "2022-09-04T14:36:05.219112Z",
"structure_string": "Ga1 Te4 Mo4 Se4\n1.0\n6.586432 -0.000000 3.802679\n2.195477 6.209748 3.802679\n-0.000000 0.000000 7.605357\nGa Te Mo Se\n1 4 4 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.137695 0.137696 0.137696 Te\n0.586914 0.137696 0.137696 Te\n0.137696 0.586915 0.137696 Te\n0.137695 0.137696 0.586915 Te\n0.404525 0.786425 0.404525 Mo\n0.404525 0.404525 0.404525 Mo\n0.404525 0.404525 0.786426 Mo\n0.786425 0.404525 0.404526 Mo\n0.631525 0.105422 0.631526 Se\n0.631526 0.631526 0.631526 Se\n0.631526 0.631526 0.105423 Se\n0.105423 0.631526 0.631526 Se\n",
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{
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"created_at": "2022-09-04T14:36:39.813236Z",
"updated_at": "2022-09-04T14:36:39.813253Z",
"structure_string": "Rb2 Ga1 Au1 Br6\n1.0\n6.585859 0.000000 3.802347\n2.195286 6.209207 3.802347\n0.000000 0.000000 7.604695\nRb Ga Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.756617 0.243384 0.243384 Br\n0.243384 0.243384 0.756616 Br\n0.243384 0.756617 0.756616 Br\n0.243384 0.756617 0.243384 Br\n0.756617 0.243384 0.756616 Br\n0.756617 0.756617 0.243384 Br\n",
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"formula_full": "Rb2 Ga1 Au1 Br6",
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"formula_anonymous": "ABC2D6",
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{
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"created_at": "2022-09-04T14:38:16.440097Z",
"updated_at": "2022-09-04T14:38:16.440119Z",
"structure_string": "Na10 In2 O8\n1.0\n5.491509 0.000000 0.000000\n0.000000 7.411787 0.000000\n0.000000 0.000000 7.638505\nNa In O\n10 2 8\ndirect\n0.255395 0.739806 0.694333 Na\n0.744605 0.760195 0.194333 Na\n0.744605 0.239805 0.194333 Na\n0.744605 0.760195 0.805666 Na\n0.255395 0.739806 0.305667 Na\n0.255395 0.260195 0.305667 Na\n0.196183 0.500000 0.000000 Na\n0.803818 0.000000 0.500000 Na\n0.744605 0.239805 0.805666 Na\n0.255395 0.260195 0.694333 Na\n0.221444 0.000000 0.000000 In\n0.778557 0.500000 0.500000 In\n0.982737 0.500000 0.265769 O\n0.017263 0.000000 0.234231 O\n0.017263 0.000000 0.765768 O\n0.423015 0.760615 0.000000 O\n0.423015 0.239385 0.000000 O\n0.576985 0.260615 0.500000 O\n0.576985 0.739386 0.500000 O\n0.982737 0.500000 0.734231 O\n",
"nsites": 20,
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"density_atomic": 0.06432902937970925,
"volume": 310.9016285936444,
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"formula_full": "Na10 In2 O8",
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"spacegroup": 59
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{
"id": "jvasp-24924",
"created_at": "2022-09-04T14:38:27.796591Z",
"updated_at": "2022-09-04T14:38:27.796610Z",
"structure_string": "K2 Ga2 As4 O14\n1.0\n6.347000 -0.009358 -0.016056\n-1.534096 6.239865 0.043301\n-2.011834 -1.399257 7.849216\nK Ga As O\n2 2 4 14\ndirect\n0.000000 0.500000 0.500000 K\n-0.000000 0.500000 -0.000000 K\n0.378262 0.196976 0.721980 Ga\n0.621738 0.803023 0.278019 Ga\n0.830290 0.037330 0.691236 As\n0.483071 0.746831 0.835184 As\n0.169710 0.962670 0.308764 As\n0.516929 0.253169 0.164815 As\n0.095772 0.206378 0.781774 O\n0.797280 0.844120 0.524381 O\n0.202720 0.155880 0.475619 O\n0.431721 0.507198 0.706462 O\n0.439748 0.728813 0.029650 O\n0.333166 0.786129 0.335945 O\n0.568279 0.492802 0.293538 O\n0.691659 0.119924 0.277580 O\n0.904228 0.793622 0.218226 O\n0.560252 0.271187 0.970350 O\n0.308341 0.880076 0.722420 O\n0.226975 0.109089 0.139855 O\n0.773025 0.890911 0.860145 O\n0.666834 0.213870 0.664054 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "K2 Ga2 As4 O14",
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{
"id": "jvasp-122616",
"created_at": "2022-09-04T14:38:54.618793Z",
"updated_at": "2022-09-04T14:38:54.618822Z",
"structure_string": "Sn7 Te1\n1.0\n6.774431 0.000000 -0.000000\n-0.000000 6.774431 -0.000000\n-0.000000 -0.000000 6.774431\nSn Te\n7 1\ndirect\n0.258934 0.258934 0.758934 Sn\n0.000000 0.500000 0.000000 Sn\n0.258934 0.741066 0.241066 Sn\n0.500000 0.000000 0.000000 Sn\n0.741066 0.258934 0.241066 Sn\n0.500000 0.500000 0.500000 Sn\n0.741066 0.741066 0.758934 Sn\n0.000000 0.000000 0.500000 Te\n",
"nsites": 8,
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{
"id": "jvasp-112205",
"created_at": "2022-09-04T14:38:46.050349Z",
"updated_at": "2022-09-04T14:38:46.050377Z",
"structure_string": "H20 Pb1 C12 O4\n1.0\n3.824011 -0.115639 0.035684\n-0.175957 5.127809 -0.396243\n0.154558 0.054137 15.867750\nH Pb C O\n20 1 12 4\ndirect\n0.867091 0.578983 0.400962 H\n0.399943 0.293101 0.498145 H\n0.486597 0.173797 0.884434 H\n0.908171 0.452161 0.002262 H\n0.851537 0.422243 0.767353 H\n0.279497 0.311614 0.760184 H\n0.110936 0.609803 0.627704 H\n0.549933 0.563117 0.649381 H\n0.365061 0.804645 0.493850 H\n0.805028 0.811112 0.524750 H\n0.561093 0.018039 0.360650 H\n0.003874 0.092854 0.385626 H\n0.381742 0.307209 0.984888 H\n0.940582 0.930554 0.001434 H\n0.071527 0.876415 0.771170 H\n0.503245 0.798667 0.790491 H\n0.235714 0.088288 0.628555 H\n0.669881 0.060444 0.660140 H\n0.439508 0.482498 0.366098 H\n0.843343 0.303752 0.525731 H\n0.408572 0.819925 0.123617 Pb\n0.465202 0.363405 0.921864 C\n0.848864 0.462992 0.935567 C\n0.134454 0.460822 0.883857 C\n0.121605 0.466506 0.789458 C\n0.263046 0.728017 0.756323 C\n0.342942 0.701149 0.661203 C\n0.738826 0.161017 0.395661 C\n0.569404 0.923664 0.530001 C\n0.638364 0.183678 0.489975 C\n0.714580 0.430663 0.361164 C\n0.825806 0.481978 0.272273 C\n0.454380 0.958464 0.622936 C\n0.944226 0.009067 0.059711 O\n0.031264 0.669807 0.256460 O\n0.408187 0.144966 0.228663 O\n0.674997 0.348469 0.205414 O\n",
"nsites": 37,
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"elements": [
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],
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"density_atomic": 0.11901502115096443,
"volume": 310.88512729050734,
"volume_molar": 5.059983774956629,
"formula_full": "H20 Pb1 C12 O4",
"formula_reduced": "H20Pb(C3O)4",
"formula_anonymous": "AB4C12D20",
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},
{
"id": "jvasp-102265",
"created_at": "2022-09-04T14:36:44.475207Z",
"updated_at": "2022-09-04T14:36:44.475217Z",
"structure_string": "K1 Rb2 Sc1 Cl6\n1.0\n6.585047 -0.000000 3.801879\n2.195016 6.208442 3.801879\n-0.000000 -0.000000 7.603757\nK Rb Sc Cl\n1 2 1 6\ndirect\n0.500001 0.500000 0.500000 K\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.769599 0.230402 0.230402 Cl\n0.230402 0.230402 0.769599 Cl\n0.230402 0.769598 0.769599 Cl\n0.230402 0.769598 0.230402 Cl\n0.769599 0.230402 0.769599 Cl\n0.769599 0.769598 0.230402 Cl\n",
"nsites": 10,
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"elements": [
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"Sc",
"Cl"
],
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"density": 2.498354056180837,
"density_atomic": 0.032168459482214785,
"volume": 310.86350297653433,
"volume_molar": 18.72063772071369,
"formula_full": "K1 Rb2 Sc1 Cl6",
"formula_reduced": "KRb2ScCl6",
"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-38057",
"created_at": "2022-09-04T14:37:54.653288Z",
"updated_at": "2022-09-04T14:37:54.653307Z",
"structure_string": "Rb2 Na1 Bi1 Cl6\n1.0\n0.000000 5.376642 5.376642\n5.376642 -0.000000 5.376642\n5.376642 5.376642 -0.000000\nRb Na Bi Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Bi\n0.251070 0.748929 0.748929 Cl\n0.251070 0.748929 0.251070 Cl\n0.748929 0.251070 0.748929 Cl\n0.748929 0.748929 0.251070 Cl\n0.251070 0.251070 0.748929 Cl\n0.748929 0.251070 0.251070 Cl\n",
"nsites": 10,
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],
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"volume": 310.85893614764325,
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"formula_full": "Rb2 Na1 Bi1 Cl6",
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{
"id": "jvasp-8592",
"created_at": "2022-09-04T14:37:00.202346Z",
"updated_at": "2022-09-04T14:37:00.202374Z",
"structure_string": "Rb2 Te1 Br6\n1.0\n6.584772 0.000000 3.801720\n2.194924 6.208183 3.801720\n0.000000 0.000000 7.603440\nRb Te Br\n2 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Te\n0.253771 0.746228 0.746228 Br\n0.253771 0.746228 0.253772 Br\n0.746228 0.253772 0.746228 Br\n0.746228 0.253772 0.253772 Br\n0.746227 0.746228 0.253772 Br\n0.253772 0.253772 0.746228 Br\n",
"nsites": 9,
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"volume": 310.8245942538847,
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"formula_full": "Rb2 Te1 Br6",
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"spacegroup": 225
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{
"id": "jvasp-23047",
"created_at": "2022-09-04T14:38:06.439965Z",
"updated_at": "2022-09-04T14:38:06.439996Z",
"structure_string": "Sr6 Yb2 Rh2 O12\n1.0\n6.772907 0.025505 -0.234436\n-0.243570 6.768574 -0.234436\n0.024512 0.025505 6.776919\nYb Sr Rh O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750001 0.749999 Yb\n0.750000 0.384174 0.115826 Sr\n0.115826 0.750000 0.384173 Sr\n0.384174 0.115827 0.750000 Sr\n0.884174 0.250001 0.615826 Sr\n0.250000 0.615827 0.884173 Sr\n0.615827 0.884174 0.249999 Sr\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.499999 Rh\n0.084188 0.286305 0.951489 O\n0.786305 0.584189 0.451489 O\n0.548511 0.213696 0.415812 O\n0.415812 0.548511 0.213695 O\n0.213696 0.415812 0.548510 O\n0.713696 0.048512 0.915812 O\n0.915812 0.713696 0.048510 O\n0.048511 0.915812 0.713695 O\n0.451489 0.786305 0.584187 O\n0.584188 0.451490 0.786304 O\n0.951490 0.084189 0.286304 O\n0.286305 0.951489 0.084187 O\n",
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],
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},
{
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"created_at": "2022-09-04T14:37:52.254944Z",
"updated_at": "2022-09-04T14:37:52.254967Z",
"structure_string": "U2 Cd2 Pb4 O12\n1.0\n0.000000 5.938811 0.005680\n6.126901 0.000000 0.000000\n0.000000 -5.857785 -8.546633\nU Cd Pb O\n2 2 4 12\ndirect\n-0.000001 0.000000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.500000 0.000000 -0.000000 Cd\n0.499999 0.500000 0.500000 Cd\n0.258463 0.039289 0.254702 Pb\n0.741536 0.539289 0.245297 Pb\n0.741536 0.960711 0.745297 Pb\n0.258462 0.460711 0.754702 Pb\n0.860951 0.964624 0.261435 O\n0.139048 0.464624 0.238565 O\n0.335521 0.180381 0.540426 O\n0.664477 0.680381 0.959573 O\n0.664478 0.819619 0.459574 O\n0.230572 0.716901 0.553655 O\n0.769426 0.283099 0.446344 O\n0.230573 0.783099 0.053655 O\n0.860950 0.535376 0.761435 O\n0.769426 0.216901 0.946344 O\n0.335521 0.319619 0.040426 O\n0.139048 0.035376 0.738564 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cd-O-Pb-U",
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"formula_full": "U2 Cd2 Pb4 O12",
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{
"id": "jvasp-38173",
"created_at": "2022-09-04T14:38:32.770188Z",
"updated_at": "2022-09-04T14:38:32.770223Z",
"structure_string": "Rb4 H4 C4 O10\n1.0\n-4.561206 -3.281658 -0.032820\n4.561206 -3.281658 0.032820\n1.156834 3.281658 10.387723\nRb H C O\n4 4 4 10\ndirect\n0.164722 0.307145 0.135284 Rb\n0.671862 0.029437 0.364715 Rb\n0.328140 0.970563 0.635284 Rb\n0.835279 0.692855 0.864715 Rb\n0.751766 0.633923 0.191505 H\n0.942419 0.560261 0.308496 H\n0.057581 0.439737 0.691504 H\n0.248233 0.366076 0.808496 H\n0.499831 0.090146 0.948289 C\n0.641857 0.551540 0.551711 C\n0.500172 0.909854 0.051712 C\n0.358142 0.448458 0.448289 C\n0.698059 0.158361 0.908344 O\n0.704328 0.849553 0.088739 O\n0.301942 0.841639 0.091656 O\n0.757310 0.507309 0.250000 O\n0.249984 0.210286 0.408345 O\n0.260815 0.615588 0.411261 O\n0.739184 0.384411 0.588739 O\n0.750019 0.789715 0.591656 O\n0.242691 0.492691 0.750000 O\n0.295672 0.150446 0.911261 O\n",
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"elements": [
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],
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"formula_full": "Rb4 H4 C4 O10",
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}
]
}