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{
"id": "jvasp-59670",
"created_at": "2022-09-04T14:37:45.288494Z",
"updated_at": "2022-09-04T14:37:45.288505Z",
"structure_string": "K4 Cd2 C8 N8\n1.0\n7.861759 0.000000 4.538988\n2.620586 7.412137 4.538988\n0.000000 0.000000 9.077976\nK Cd C N\n4 2 8 8\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.500000 0.500000 0.500000 K\n0.125000 0.125000 0.125000 Cd\n0.875001 0.875000 0.875000 Cd\n0.775456 0.775456 0.173632 C\n0.224545 0.826369 0.224544 C\n0.173632 0.775456 0.775456 C\n0.775456 0.173632 0.775456 C\n0.826369 0.224544 0.224544 C\n0.224544 0.224544 0.826369 C\n0.775456 0.775456 0.775456 C\n0.224544 0.224544 0.224544 C\n0.331400 0.722867 0.722867 N\n0.722867 0.331399 0.722867 N\n0.722867 0.722867 0.722867 N\n0.277133 0.668601 0.277133 N\n0.277133 0.277133 0.668601 N\n0.277133 0.277133 0.277133 N\n0.722867 0.722867 0.331399 N\n0.668601 0.277133 0.277133 N\n",
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{
"id": "jvasp-8680",
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"updated_at": "2022-09-04T14:37:12.441780Z",
"structure_string": "Li5 N1 Cl2\n1.0\n3.568389 0.011218 9.031845\n1.728666 3.121737 9.031845\n0.018967 0.011218 9.711193\nLi N Cl\n5 1 2\ndirect\n0.500001 0.500001 0.499999 Li\n0.933277 0.933278 0.933274 Li\n0.066724 0.066724 0.066724 Li\n0.674448 0.674448 0.674445 Li\n0.325554 0.325554 0.325552 Li\n0.000000 0.000000 0.000000 N\n0.218357 0.218358 0.218357 Cl\n0.781644 0.781645 0.781641 Cl\n",
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"elements": [
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],
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"volume": 107.27095917639029,
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"formula_full": "Li5 N1 Cl2",
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"formula_anonymous": "AB2C5",
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"spacegroup": 166
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{
"id": "jvasp-114174",
"created_at": "2022-09-04T14:38:39.811140Z",
"updated_at": "2022-09-04T14:38:39.811148Z",
"structure_string": "Ca3 O1\n1.0\n5.566674 -0.508059 1.337729\n-0.216573 -3.714896 -0.507820\n-1.266380 -0.607401 -6.265405\nCa O\n3 1\ndirect\n0.020487 0.247336 0.849380 Ca\n0.423480 0.895715 0.541463 Ca\n0.712412 0.546086 0.224260 Ca\n0.645164 0.394330 0.544094 O\n",
"nsites": 4,
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"elements": [
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],
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"volume": 122.09445315853316,
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"formula_full": "Ca3 O1",
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"spacegroup": 1
},
{
"id": "jvasp-118802",
"created_at": "2022-09-04T14:38:50.219641Z",
"updated_at": "2022-09-04T14:38:50.219672Z",
"structure_string": "Na3 Se1\n1.0\n3.977003 -0.414576 0.353239\n-0.852463 -7.895594 0.342584\n0.218686 -1.381194 -4.083933\nNa Se\n3 1\ndirect\n0.898825 0.894302 0.010774 Na\n0.398742 0.262558 0.326989 Na\n0.398610 0.583252 0.666661 Na\n0.898651 0.528600 0.193957 Se\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.853084421183092,
"density_atomic": 0.030175319255747023,
"volume": 132.55866379071307,
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"formula_full": "Na3 Se1",
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},
{
"id": "jvasp-118063",
"created_at": "2022-09-04T14:38:49.683414Z",
"updated_at": "2022-09-04T14:38:49.683438Z",
"structure_string": "Sr1 H2 Cl1\n1.0\n4.493619 -0.000000 0.000000\n0.000000 4.493619 0.000000\n-0.000000 -0.000000 5.549110\nSr H Cl\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.068266 H\n0.000000 0.000000 -0.068265 H\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 4,
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"elements": [
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"volume": 112.05102360581526,
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"formula_full": "Sr1 H2 Cl1",
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{
"id": "jvasp-120220",
"created_at": "2022-09-04T14:38:52.698461Z",
"updated_at": "2022-09-04T14:38:52.698486Z",
"structure_string": "H1 Cl2\n1.0\n6.562012 0.000000 0.000000\n0.000000 3.693644 0.000000\n0.000000 0.000000 2.657467\nH Cl\n1 2\ndirect\n0.000000 0.117324 0.000000 H\n0.238256 0.117337 0.000000 Cl\n0.761743 0.117337 0.000000 Cl\n",
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"elements": [
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"volume": 64.41098424367085,
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{
"id": "jvasp-104758",
"created_at": "2022-09-04T14:36:56.519851Z",
"updated_at": "2022-09-04T14:36:56.519886Z",
"structure_string": "C2 Cl6\n1.0\n6.373229 0.339289 3.807809\n3.362999 5.528749 2.360651\n-0.095652 0.164898 6.168461\nC Cl\n2 6\ndirect\n0.920179 0.959708 0.079821 C\n0.040293 0.079822 0.959707 C\n0.689246 0.032747 0.006709 Cl\n0.993291 0.728703 0.310754 Cl\n0.611728 0.388273 0.388272 Cl\n0.271298 0.006709 0.032747 Cl\n0.967253 0.310755 0.728702 Cl\n0.348715 0.651285 0.651284 Cl\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.037757000838052196,
"volume": 211.88123586175982,
"volume_molar": 15.949732834528469,
"formula_full": "C2 Cl6",
"formula_reduced": "CCl3",
"formula_anonymous": "AB3",
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"spacegroup": 69
},
{
"id": "jvasp-64978",
"created_at": "2022-09-04T14:35:52.954974Z",
"updated_at": "2022-09-04T14:35:52.955004Z",
"structure_string": "Na1 Ca1 Be2\n1.0\n-2.340883 2.340883 3.310774\n2.340883 -2.340883 3.310774\n2.340883 2.340883 -3.310774\nNa Ca Be\n1 1 2\ndirect\n0.749999 0.250000 0.499999 Na\n0.499999 0.499999 0.000000 Ca\n0.000000 0.000000 0.000000 Be\n0.250000 0.749999 0.499999 Be\n",
"nsites": 4,
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"elements": [
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"density": 1.855576570553027,
"density_atomic": 0.055120233495922065,
"volume": 72.5686330827305,
"volume_molar": 10.925463079624896,
"formula_full": "Na1 Ca1 Be2",
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},
{
"id": "jvasp-88723",
"created_at": "2022-09-04T14:35:41.765045Z",
"updated_at": "2022-09-04T14:35:41.765070Z",
"structure_string": "Al1 Cu1 H28 S2 Cl1 O22\n1.0\n6.275238 -0.004171 -0.513361\n1.696435 13.101463 -0.429325\n-0.003194 -0.002692 6.206551\nAl Cu H S Cl O\n1 1 28 2 1 22\ndirect\n0.500001 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Cu\n0.221342 0.318048 0.371666 H\n0.778658 0.681952 0.628335 H\n0.642192 0.680442 0.391666 H\n0.533704 0.279948 0.910608 H\n0.466296 0.720052 0.089393 H\n0.283755 0.311555 0.951654 H\n0.716246 0.688445 0.048347 H\n0.885827 0.400480 0.991798 H\n0.114173 0.599520 0.008203 H\n0.151624 0.526633 0.216002 H\n0.848376 0.473367 0.783999 H\n0.718503 0.453669 0.362718 H\n0.281497 0.546331 0.637283 H\n0.357808 0.319558 0.608335 H\n0.493361 0.610720 0.647101 H\n0.506639 0.389280 0.352900 H\n0.713103 0.133002 0.349238 H\n0.517860 0.806555 0.582533 H\n0.482140 0.193445 0.417468 H\n0.879855 0.898267 0.534058 H\n0.120145 0.101733 0.465943 H\n0.286897 0.866998 0.650763 H\n0.199336 0.092888 0.726466 H\n0.311091 0.909148 0.171486 H\n0.688910 0.090852 0.828515 H\n0.694944 0.969802 0.877092 H\n0.800665 0.907112 0.273535 H\n0.305057 0.030198 0.122909 H\n0.016256 0.806570 0.933095 S\n0.983744 0.193430 0.066906 S\n-0.000000 0.500000 0.500000 Cl\n0.376408 0.972776 0.215665 O\n0.623592 0.027224 0.784336 O\n0.421522 0.557339 0.714343 O\n0.578478 0.442661 0.285658 O\n0.596447 0.671718 0.129620 O\n0.797875 0.462178 0.927676 O\n0.230356 0.068095 0.575989 O\n0.403553 0.328282 0.870381 O\n0.202126 0.537822 0.072325 O\n0.769645 0.931905 0.424012 O\n0.054924 0.842045 0.716131 O\n0.430896 0.876276 0.601444 O\n0.785376 0.196609 0.920400 O\n0.214624 0.803391 0.079601 O\n0.159628 0.121900 0.977968 O\n0.840373 0.878100 0.022032 O\n0.945076 0.157954 0.283870 O\n0.052058 0.297337 0.090366 O\n0.947942 0.702663 0.909635 O\n0.633980 0.694983 0.552684 O\n0.569105 0.123724 0.398557 O\n0.366020 0.305017 0.447317 O\n",
"nsites": 55,
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"elements": [
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],
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"density": 1.8558898760167009,
"density_atomic": 0.10778230150528464,
"volume": 510.28786017622116,
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"formula_full": "Al1 Cu1 H28 S2 Cl1 O22",
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{
"id": "jvasp-112024",
"created_at": "2022-09-04T14:38:41.907832Z",
"updated_at": "2022-09-04T14:38:41.907857Z",
"structure_string": "Sn1 H20 C11 O6\n1.0\n4.709916 0.000782 -0.319345\n-0.311508 6.722392 -1.711199\n0.092480 -0.116277 10.391617\nSn H C O\n1 20 11 6\ndirect\n0.300060 0.597146 0.900496 Sn\n0.963099 0.815361 0.560646 H\n0.953231 0.584226 0.713374 H\n0.940222 0.873407 0.404645 H\n0.528352 0.100562 0.492126 H\n0.870419 0.180832 0.570212 H\n0.780590 0.038034 0.756139 H\n0.433353 0.945972 0.687186 H\n0.768293 0.104787 0.272400 H\n0.081979 0.194063 0.372903 H\n0.229174 0.558440 0.125485 H\n0.789706 0.468352 0.506555 H\n0.808540 0.199320 0.024415 H\n0.102141 0.078407 0.945991 H\n0.308281 0.236200 0.159892 H\n0.240431 0.989309 0.169560 H\n0.760684 0.437893 0.206507 H\n0.064772 0.518613 0.317956 H\n0.470581 0.719520 0.346022 H\n0.415984 0.715401 0.512152 H\n0.491497 0.379908 0.395288 H\n0.577553 0.697686 0.438341 C\n0.871642 0.419547 0.298617 C\n0.959881 0.082794 0.026913 C\n0.137497 0.126231 0.161337 C\n0.678180 0.484504 0.413810 C\n0.702241 0.063241 0.555926 C\n0.597044 0.063665 0.693426 C\n0.815428 0.859676 0.488349 C\n0.480961 0.258154 0.763506 C\n0.802894 0.883058 0.992382 C\n0.959882 0.203843 0.281206 C\n0.636358 0.422832 0.792418 O\n0.390624 0.523134 0.070571 O\n0.125562 0.670738 0.741222 O\n0.927430 0.726762 0.003528 O\n0.539161 0.873840 0.950278 O\n0.225952 0.268130 0.799287 O\n",
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"formula_full": "Sn1 H20 C11 O6",
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{
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"created_at": "2022-09-04T14:38:42.703933Z",
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"structure_string": "Mg2 P2 H2\n1.0\n4.333728 -0.000000 0.000000\n0.000000 4.333728 0.000000\n0.000000 -0.000000 5.360272\nMg P H\n2 2 2\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.761565 P\n0.000000 0.500000 0.238435 P\n0.500000 0.000000 0.497709 H\n0.000000 0.500000 0.502290 H\n",
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{
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"created_at": "2022-09-04T14:36:53.308870Z",
"updated_at": "2022-09-04T14:36:53.308900Z",
"structure_string": "Sn1 H18 C10 O4\n1.0\n4.547978 0.042242 0.090996\n1.422530 6.638557 2.311628\n-0.212367 -0.254103 9.434039\nSn H C O\n1 18 10 4\ndirect\n0.275397 0.305223 0.334398 Sn\n0.504514 0.640392 0.884861 H\n0.235874 0.958072 0.296732 H\n-0.012047 0.685090 0.318260 H\n0.865340 0.611584 0.164036 H\n0.220123 0.682690 0.163707 H\n0.383337 0.831869 0.716658 H\n0.507464 0.915569 0.448897 H\n0.973583 0.508550 0.780593 H\n0.107522 0.963939 0.476040 H\n0.419083 0.598232 0.560932 H\n0.502765 0.395961 0.720334 H\n0.920685 0.019816 0.063566 H\n0.823921 0.225190 0.905345 H\n0.360916 0.104113 0.849065 H\n0.454501 0.902011 0.012919 H\n0.955700 0.784137 0.908606 H\n0.831595 0.976337 0.740852 H\n0.890218 0.709578 0.615652 H\n0.751811 0.876223 0.838430 C\n0.553263 0.001780 0.922848 C\n0.726585 0.119502 0.990791 C\n0.609759 0.496916 0.635986 C\n0.785674 0.612287 0.704613 C\n0.531836 0.234240 0.081020 C\n0.797485 0.375842 0.548424 C\n0.281194 0.994226 0.398252 C\n0.058409 0.611721 0.233381 C\n0.586333 0.739681 0.787622 C\n0.082845 0.345257 0.560143 O\n0.660674 0.250866 0.199271 O\n0.253138 0.301046 0.050523 O\n0.674428 0.307846 0.456596 O\n",
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}