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{
"id": "jvasp-65653",
"created_at": "2022-09-04T14:36:22.443872Z",
"updated_at": "2022-09-04T14:36:22.443897Z",
"structure_string": "K1 Ba1 Cu2\n1.0\n4.010681 -0.000000 -0.000000\n-0.000000 4.010681 0.000000\n-0.000000 0.000000 7.783365\nK Ba Cu\n1 1 2\ndirect\n0.500000 0.500000 -0.000000 K\n0.500000 0.500000 0.500000 Ba\n0.000000 -0.000000 0.713545 Cu\n0.000000 -0.000000 0.286454 Cu\n",
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{
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"updated_at": "2022-09-04T14:36:09.814938Z",
"structure_string": "Ba1 Li1 Cl1\n1.0\n0.000000 3.918095 3.918095\n3.918095 0.000000 3.918095\n3.918095 3.918095 0.000000\nBa Li Cl\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.500001 0.500001 0.500001 Li\n0.000000 0.000000 0.000000 Cl\n",
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{
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"updated_at": "2022-09-04T14:37:03.734804Z",
"structure_string": "Hg1 F2\n1.0\n3.434297 -0.000000 1.982792\n1.144766 3.237886 1.982792\n0.000000 0.000000 3.965584\nHg F\n1 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.750001 0.750001 0.749997 F\n0.250000 0.250000 0.249999 F\n",
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{
"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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"elements": [
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],
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"density": 2.722968110732983,
"density_atomic": 0.04453409811803759,
"volume": 179.63763359024375,
"volume_molar": 13.5225389409219,
"formula_full": "Mg6 Al1 Sb1",
"formula_reduced": "Mg6AlSb",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-92923",
"created_at": "2022-09-04T14:35:58.747117Z",
"updated_at": "2022-09-04T14:35:58.747153Z",
"structure_string": "Mg6 Cd1 B1\n1.0\n6.751773 -0.410059 0.000000\n-3.731008 5.642178 0.000000\n0.000000 0.000000 4.541465\nMg Cd B\n6 1 1\ndirect\n0.170637 0.877919 0.250000 Mg\n0.622081 0.329363 0.250000 Mg\n0.671378 0.828622 0.250000 Mg\n0.318804 0.680910 0.750001 Mg\n0.819090 0.181196 0.750001 Mg\n0.825436 0.674564 0.750001 Mg\n0.158615 0.341385 0.250000 Cd\n0.413958 0.086042 0.750001 B\n",
"nsites": 8,
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"elements": [
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"density": 2.6904596605594246,
"density_atomic": 0.04817604564348856,
"volume": 166.0576307819335,
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"formula_full": "Mg6 Cd1 B1",
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{
"id": "jvasp-88080",
"created_at": "2022-09-04T14:35:44.842419Z",
"updated_at": "2022-09-04T14:35:44.842451Z",
"structure_string": "Ba8 Br12 O2\n1.0\n10.412649 0.000000 0.000000\n-5.206325 9.017619 -0.000000\n0.000000 -0.000000 7.902812\nBa Br O\n8 12 2\ndirect\n0.198366 0.801634 -0.000917 Ba\n0.333333 0.666667 0.420931 Ba\n0.603268 0.801634 -0.000917 Ba\n0.801634 0.198366 0.499083 Ba\n0.396732 0.198366 0.499083 Ba\n0.801634 0.603268 0.499083 Ba\n0.666667 0.333333 0.920930 Ba\n0.198366 0.396732 -0.000917 Ba\n0.940378 0.470189 0.207818 Br\n0.470189 0.529811 0.707818 Br\n0.529811 0.059622 0.207818 Br\n0.141650 0.858349 0.394846 Br\n0.470189 0.940378 0.707818 Br\n0.059621 0.529811 0.707818 Br\n0.141650 0.283301 0.394846 Br\n0.858349 0.716699 0.894846 Br\n0.283301 0.141651 0.894846 Br\n0.529811 0.470189 0.207818 Br\n0.716699 0.858349 0.394846 Br\n0.858349 0.141651 0.894846 Br\n0.333333 0.666667 0.099395 O\n0.666667 0.333333 0.599395 O\n",
"nsites": 22,
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"elements": [
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"density": 4.675725201869476,
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"volume": 742.0527207672881,
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"formula_full": "Ba8 Br12 O2",
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"formula_anonymous": "AB4C6",
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{
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"created_at": "2022-09-04T14:35:41.480343Z",
"updated_at": "2022-09-04T14:35:41.480364Z",
"structure_string": "Mg2\n1.0\n1.589411 -2.752940 -0.000000\n1.589411 2.752940 0.000000\n0.000000 0.000000 5.170851\nMg\n2\ndirect\n0.333333 0.666667 0.250000 Mg\n0.666667 0.333333 0.750000 Mg\n",
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"elements": [
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{
"id": "jvasp-86512",
"created_at": "2022-09-04T14:36:21.775445Z",
"updated_at": "2022-09-04T14:36:21.775471Z",
"structure_string": "La2 S2 F2\n1.0\n4.047959 0.000000 0.000000\n0.000000 4.047959 -0.000000\n0.000000 0.000000 6.990313\nLa S F\n2 2 2\ndirect\n0.750000 0.750000 0.769565 La\n0.250000 0.250000 0.230434 La\n0.250000 0.250000 0.650644 S\n0.750000 0.750000 0.349356 S\n0.250000 0.750000 0.000000 F\n0.750000 0.250000 0.000000 F\n",
"nsites": 6,
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"elements": [
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"S",
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],
"chemical_system": "F-La-S",
"density": 5.507984474563277,
"density_atomic": 0.05238204121933617,
"volume": 114.54307354836672,
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"formula_full": "La2 S2 F2",
"formula_reduced": "LaSF",
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{
"id": "jvasp-100568",
"created_at": "2022-09-04T14:36:40.124932Z",
"updated_at": "2022-09-04T14:36:40.124942Z",
"structure_string": "Rb2 Pb2 F6\n1.0\n6.508359 -0.132583 6.801424\n3.052648 4.637436 3.400660\n0.000536 -0.000247 6.802415\nRb Pb F\n2 2 6\ndirect\n0.242967 0.423504 0.546353 Rb\n0.742995 0.423477 0.546270 Rb\n0.988166 0.913590 0.056060 Pb\n0.488152 0.913604 0.056117 Pb\n0.181171 0.426003 0.015855 F\n0.835350 0.771787 0.543598 F\n0.335386 0.771651 0.016056 F\n0.681219 0.426026 0.197806 F\n0.653215 0.953732 0.198264 F\n0.153233 0.953725 0.543676 F\n",
"nsites": 10,
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{
"id": "jvasp-91866",
"created_at": "2022-09-04T14:35:46.169419Z",
"updated_at": "2022-09-04T14:35:46.169451Z",
"structure_string": "Mg7 Cd1\n1.0\n6.332018 0.000000 0.000000\n-3.166009 5.483688 0.000000\n0.000000 -0.000000 5.136831\nMg Cd\n7 1\ndirect\n0.164965 0.832482 0.250000 Mg\n0.667518 0.335036 0.250000 Mg\n0.667518 0.832482 0.250000 Mg\n0.333143 0.166858 0.750000 Mg\n0.333143 0.666287 0.750000 Mg\n0.833713 0.166858 0.750000 Mg\n0.833333 0.666667 0.750000 Mg\n0.166667 0.333333 0.250000 Cd\n",
"nsites": 8,
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{
"id": "jvasp-107770",
"created_at": "2022-09-04T14:35:59.618617Z",
"updated_at": "2022-09-04T14:35:59.618635Z",
"structure_string": "Cd4 Te3 Se1\n1.0\n4.546712 0.004312 14.529158\n2.223859 3.965736 14.529158\n0.007354 0.004312 15.223961\nCd Te Se\n4 3 1\ndirect\n0.003597 0.003597 0.003597 Cd\n0.746299 0.746300 0.746300 Cd\n0.498885 0.498886 0.498886 Cd\n0.251317 0.251317 0.251318 Cd\n0.809878 0.809878 0.809879 Te\n0.562218 0.562218 0.562219 Te\n0.314610 0.314610 0.314611 Te\n0.063193 0.063193 0.063193 Se\n",
"nsites": 8,
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"formula_full": "Cd4 Te3 Se1",
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{
"id": "jvasp-56854",
"created_at": "2022-09-04T14:37:55.019276Z",
"updated_at": "2022-09-04T14:37:55.019301Z",
"structure_string": "Rb2 Li1 Dy1 Br6\n1.0\n6.676258 -0.000000 -3.820785\n-2.186613 6.308023 -3.820785\n-0.029230 -0.041068 7.692206\nRb Li Dy Br\n2 1 1 6\ndirect\n0.750000 0.250000 0.500001 Rb\n0.250000 0.750000 0.500001 Rb\n0.500000 0.500000 0.000001 Li\n0.000000 0.000000 0.000000 Dy\n0.254107 0.745893 0.000001 Br\n0.254107 0.254107 0.508213 Br\n0.745894 0.745893 0.000001 Br\n0.254107 0.254106 0.000000 Br\n0.745893 0.745893 0.491788 Br\n0.745894 0.254106 0.000001 Br\n",
"nsites": 10,
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}