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{
"id": "jvasp-38250",
"created_at": "2022-09-04T14:38:03.049761Z",
"updated_at": "2022-09-04T14:38:03.049793Z",
"structure_string": "Rb3 Cd1\n1.0\n0.000000 4.827650 4.827650\n4.827650 -0.000000 4.827650\n4.827650 4.827650 -0.000000\nRb Cd\n3 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Cd\n",
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{
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"structure_string": "Ca2 Mg1 Ga1\n1.0\n-12.390894 3.917046 -0.757378\n-8.869636 1.196784 2.151097\n-7.334564 5.538622 -0.507725\nCa Mg Ga\n2 1 1\ndirect\n0.749902 0.000039 0.000041 Ca\n0.250098 -0.000040 -0.000039 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 0.000001 Ga\n",
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{
"id": "jvasp-120313",
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"structure_string": "Li3 Sb1\n1.0\n5.769744 -0.000000 0.000000\n-2.884872 4.996745 0.000000\n-0.000000 0.000000 3.016781\nLi Sb\n3 1\ndirect\n0.500014 0.000000 0.000000 Li\n0.999999 0.500014 0.000000 Li\n0.499985 0.499985 0.000000 Li\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
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"density": 2.722258300625125,
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"volume": 86.97361366430893,
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"formula_full": "Li3 Sb1",
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},
{
"id": "jvasp-23802",
"created_at": "2022-09-04T14:37:37.708240Z",
"updated_at": "2022-09-04T14:37:37.708256Z",
"structure_string": "K3 Na1 S2 O8\n1.0\n2.834468 -4.909442 0.000000\n2.834468 4.909442 -0.000000\n0.000000 0.000000 7.285414\nK Na S O\n3 1 2 8\ndirect\n0.333333 0.666667 0.172763 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.827237 K\n0.000000 0.000000 0.000000 Na\n0.666667 0.333333 0.270121 S\n0.333333 0.666667 0.729879 S\n0.190819 0.809181 0.802424 O\n0.190819 0.381638 0.802424 O\n0.618363 0.809182 0.802424 O\n0.381638 0.190819 0.197576 O\n0.809182 0.618363 0.197576 O\n0.809181 0.190819 0.197576 O\n0.666667 0.333333 0.471269 O\n0.333333 0.666667 0.528731 O\n",
"nsites": 14,
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"elements": [
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"Na",
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],
"chemical_system": "K-Na-O-S",
"density": 2.7222943598858467,
"density_atomic": 0.06904625248698612,
"volume": 202.76263368006437,
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"formula_full": "K3 Na1 S2 O8",
"formula_reduced": "K3Na(SO4)2",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 164
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{
"id": "jvasp-86518",
"created_at": "2022-09-04T14:36:00.005456Z",
"updated_at": "2022-09-04T14:36:00.005493Z",
"structure_string": "K2 C2 Br2 N4 O8\n1.0\n5.995790 0.083509 -1.465510\n-1.492728 6.129076 -3.152932\n0.007715 0.003278 7.374639\nK C Br N O\n2 2 2 4 8\ndirect\n0.328022 0.278892 0.127350 K\n0.671977 0.721109 0.872650 K\n0.952559 0.243085 0.537849 C\n0.047441 0.756917 0.462152 C\n0.796815 0.203473 0.711292 Br\n0.203184 0.796528 0.288709 Br\n0.822474 0.638335 0.369422 N\n0.177525 0.361666 0.630578 N\n0.834137 0.158926 0.323753 N\n0.165862 0.841075 0.676248 N\n0.272900 0.421441 0.825464 O\n0.714947 0.587805 0.473432 O\n0.727099 0.578560 0.174537 O\n0.371862 0.945516 0.741801 O\n0.628137 0.054485 0.258199 O\n0.285052 0.412196 0.526569 O\n0.924616 0.179103 0.194245 O\n0.075383 0.820898 0.805756 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Br-C-K-N-O",
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"density_atomic": 0.06616096482719261,
"volume": 272.06374706013776,
"volume_molar": 9.102256558273254,
"formula_full": "K2 C2 Br2 N4 O8",
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{
"id": "jvasp-3546",
"created_at": "2022-09-04T14:36:03.142787Z",
"updated_at": "2022-09-04T14:36:03.142808Z",
"structure_string": "K2 Pd1 Cl4\n1.0\n7.013542 0.000000 0.000000\n0.000000 7.013542 0.000000\n0.000000 0.000000 4.047417\nK Pd Cl\n2 1 4\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Pd\n0.764725 0.235275 0.000000 Cl\n0.235275 0.235275 0.000000 Cl\n0.764725 0.764725 0.000000 Cl\n0.235275 0.764725 0.000000 Cl\n",
"nsites": 7,
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"elements": [
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],
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"density": 2.722604413820176,
"density_atomic": 0.03515971000593062,
"volume": 199.0915169328548,
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"formula_full": "K2 Pd1 Cl4",
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"spacegroup": 123
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{
"id": "jvasp-5437",
"created_at": "2022-09-04T14:38:04.775965Z",
"updated_at": "2022-09-04T14:38:04.775986Z",
"structure_string": "C2 Br2 N2\n1.0\n3.928757 0.000000 0.000000\n0.000000 5.761869 0.000000\n0.000000 0.000000 5.707588\nC Br N\n2 2 2\ndirect\n0.500000 0.453341 0.500000 C\n0.000000 0.546659 0.000000 C\n0.500000 0.143230 0.500000 Br\n0.000000 0.856770 0.000000 Br\n0.000000 0.344089 0.000000 N\n0.500000 0.655911 0.500000 N\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.04643870349041528,
"volume": 129.20257347921805,
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"formula_full": "C2 Br2 N2",
"formula_reduced": "CBrN",
"formula_anonymous": "ABC",
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"spacegroup": 59
},
{
"id": "jvasp-105612",
"created_at": "2022-09-04T14:36:20.517084Z",
"updated_at": "2022-09-04T14:36:20.517111Z",
"structure_string": "K2 Rb1 Sc1 F6\n1.0\n5.653794 0.000000 3.264219\n1.884598 5.330447 3.264219\n-0.000000 0.000000 6.528438\nK Rb Sc F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.781204 0.218795 0.218796 F\n0.218795 0.218795 0.781205 F\n0.218795 0.781205 0.781205 F\n0.218795 0.781205 0.218795 F\n0.781204 0.218795 0.781205 F\n0.781204 0.781205 0.218796 F\n",
"nsites": 10,
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"elements": [
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"F"
],
"chemical_system": "F-K-Rb-Sc",
"density": 2.722795428523781,
"density_atomic": 0.05082613735733413,
"volume": 196.7491633230912,
"volume_molar": 11.848511559438847,
"formula_full": "K2 Rb1 Sc1 F6",
"formula_reduced": "K2RbScF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-94752",
"created_at": "2022-09-04T14:35:46.104507Z",
"updated_at": "2022-09-04T14:35:46.104529Z",
"structure_string": "Mg6 Al1 Sb1\n1.0\n6.355327 -0.119211 0.000000\n-3.280903 5.444268 0.000000\n0.000000 0.000000 5.251183\nMg Al Sb\n6 1 1\ndirect\n0.160567 0.840019 0.250000 Mg\n0.659982 0.339434 0.250000 Mg\n0.666220 0.833781 0.250000 Mg\n0.337809 0.651461 0.750000 Mg\n0.848540 0.162192 0.750000 Mg\n0.833562 0.666439 0.750000 Mg\n0.142659 0.357342 0.250000 Al\n0.350669 0.149331 0.750000 Sb\n",
"nsites": 8,
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"formula_full": "Mg6 Al1 Sb1",
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"spacegroup": 38
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{
"id": "jvasp-97376",
"created_at": "2022-09-04T14:36:07.697849Z",
"updated_at": "2022-09-04T14:36:07.697867Z",
"structure_string": "S4 I4 Cl28\n1.0\n8.134573 -0.073508 0.000000\n-3.348148 9.836709 0.000000\n0.000000 0.000000 12.449695\nS I Cl\n4 4 28\ndirect\n0.243114 0.138918 0.084070 S\n0.743114 0.138918 0.415930 S\n0.756885 0.861082 0.915930 S\n0.256885 0.861082 0.584070 S\n0.845389 0.271948 0.903078 I\n0.654610 0.728052 0.403078 I\n0.345390 0.271948 0.596923 I\n0.154610 0.728052 0.096923 I\n0.471079 0.098741 0.107163 Cl\n0.575119 0.894612 0.275261 Cl\n0.075119 0.894612 0.224739 Cl\n0.735835 0.577432 0.535118 Cl\n0.764164 0.422568 0.035118 Cl\n0.264164 0.422568 0.464883 Cl\n0.235835 0.577432 0.964883 Cl\n0.661720 0.573672 0.251233 Cl\n0.838279 0.426327 0.751234 Cl\n0.338279 0.426327 0.748767 Cl\n0.161720 0.573673 0.248767 Cl\n0.636685 0.892968 0.561313 Cl\n0.863314 0.107032 0.061312 Cl\n0.363314 0.107032 0.438688 Cl\n0.136686 0.892968 0.938688 Cl\n0.802053 0.256726 0.551449 Cl\n0.697946 0.743274 0.051449 Cl\n0.424881 0.105388 0.724739 Cl\n0.302053 0.256726 0.948552 Cl\n0.767777 0.284517 0.300972 Cl\n0.732222 0.715483 0.800972 Cl\n0.232222 0.715483 0.699029 Cl\n0.267777 0.284517 0.199028 Cl\n0.971079 0.098741 0.392837 Cl\n0.528920 0.901259 0.892838 Cl\n0.028920 0.901259 0.607163 Cl\n0.924880 0.105388 0.775261 Cl\n0.197946 0.743274 0.448551 Cl\n",
"nsites": 36,
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{
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"created_at": "2022-09-04T14:36:33.290650Z",
"updated_at": "2022-09-04T14:36:33.290683Z",
"structure_string": "K4 Mg4 O6\n1.0\n0.000000 5.899884 -0.010319\n6.233598 0.000000 0.000000\n0.000000 -2.571395 -5.792291\nK Mg O\n4 4 6\ndirect\n0.179497 0.370826 0.927901 K\n0.820501 0.870826 0.572099 K\n0.179498 0.129174 0.427901 K\n0.820501 0.629174 0.072099 K\n0.336762 0.607694 0.575632 Mg\n0.336763 0.892306 0.075633 Mg\n0.663236 0.107694 0.924367 Mg\n0.663236 0.392306 0.424368 Mg\n-0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.416478 0.858346 0.793615 O\n0.583520 0.358346 0.706385 O\n0.416478 0.641655 0.293615 O\n0.583521 0.141655 0.206385 O\n",
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{
"id": "jvasp-103903",
"created_at": "2022-09-04T14:37:03.705258Z",
"updated_at": "2022-09-04T14:37:03.705278Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.692658 0.062373 0.152379\n1.070635 4.100915 0.780411\n0.010388 -0.060135 7.329476\nZn H C O\n1 4 4 4\ndirect\n0.839987 0.933781 0.284771 Zn\n0.982800 0.611490 0.672650 H\n0.158625 0.176205 0.737854 H\n0.521587 0.691603 0.831681 H\n0.697445 0.256322 0.896880 H\n0.465174 0.393447 0.526646 C\n0.234794 0.407711 0.702638 C\n0.445438 0.460090 0.866892 C\n0.215073 0.474332 0.042887 C\n0.405732 0.646557 0.399802 O\n0.709966 0.124698 0.513821 O\n0.274514 0.221254 0.169745 O\n0.970257 0.743087 0.055691 O\n",
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"formula_full": "Zn1 H4 C4 O4",
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}
]
}