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{
"id": "jvasp-21457",
"created_at": "2022-09-04T14:38:32.126682Z",
"updated_at": "2022-09-04T14:38:32.126719Z",
"structure_string": "Tm4 Fe2 C8\n1.0\n4.594792 -0.000000 1.907190\n1.784666 5.832009 2.188863\n0.003598 0.024946 6.479803\nTm Fe C\n4 2 8\ndirect\n0.145099 0.509340 0.200465 Tm\n0.854902 0.490661 0.799534 Tm\n0.354902 0.799535 0.490660 Tm\n0.645098 0.200465 0.509339 Tm\n0.250000 -0.000000 0.000000 Fe\n0.750000 -0.000000 0.000000 Fe\n0.421472 0.245901 0.911155 C\n0.578529 0.754100 0.088844 C\n0.078529 0.088845 0.754099 C\n0.921472 0.911156 0.245899 C\n0.370315 0.469442 0.789929 C\n0.629686 0.530559 0.210070 C\n0.870315 0.789930 0.469441 C\n0.129686 0.210070 0.530558 C\n",
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{
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"updated_at": "2022-09-04T14:38:32.118041Z",
"structure_string": "K4 Sn4 O6\n1.0\n6.827227 0.000000 -2.413789\n-3.413614 5.912552 -2.413789\n-0.000000 -0.000000 7.241368\nK Sn O\n4 4 6\ndirect\n0.474906 0.500000 -0.000000 K\n0.025095 0.025095 0.025095 K\n0.000000 0.474905 0.500000 K\n0.500000 0.000000 0.474906 K\n0.500000 -0.000000 0.002036 Sn\n0.000000 0.002036 0.500000 Sn\n0.497964 0.497964 0.497964 Sn\n0.002036 0.500000 -0.000000 Sn\n0.750001 0.975586 0.225587 O\n0.250000 0.524413 0.274413 O\n0.975587 0.225587 0.750000 O\n0.225587 0.750000 0.975587 O\n0.274414 0.250000 0.524414 O\n0.524414 0.274413 0.250000 O\n",
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"density_atomic": 0.04789477096757769,
"volume": 292.30748403572665,
"volume_molar": 12.573691529032848,
"formula_full": "K4 Sn4 O6",
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"formula_anonymous": "A2B2C3",
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{
"id": "jvasp-113105",
"created_at": "2022-09-04T14:38:42.248615Z",
"updated_at": "2022-09-04T14:38:42.248632Z",
"structure_string": "Co5 Cu1 S8\n1.0\n5.754557 0.000000 3.322395\n1.918186 5.425449 3.322395\n0.000000 0.000000 6.644790\nCo Cu S\n5 1 8\ndirect\n0.625176 0.625176 0.124474 Co\n0.625176 0.124474 0.625176 Co\n0.124474 0.625176 0.625176 Co\n0.625176 0.625176 0.625176 Co\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Cu\n0.862789 0.862788 0.411635 S\n0.862789 0.411635 0.862789 S\n0.411635 0.862788 0.862789 S\n0.862789 0.862788 0.862789 S\n0.382288 0.382288 0.853137 S\n0.382288 0.853137 0.382288 S\n0.853138 0.382288 0.382288 S\n0.382288 0.382288 0.382288 S\n",
"nsites": 14,
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"elements": [
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"density": 4.920464003774508,
"density_atomic": 0.06748374782957514,
"volume": 207.45735751600358,
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"formula_full": "Co5 Cu1 S8",
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"formula_anonymous": "AB5C8",
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"spacegroup": 216
},
{
"id": "jvasp-112568",
"created_at": "2022-09-04T14:38:41.500361Z",
"updated_at": "2022-09-04T14:38:41.500382Z",
"structure_string": "Tm6 Si6 Ni2\n1.0\n5.198519 -0.011168 1.789154\n3.553730 3.794170 1.789154\n-0.033599 -0.014523 13.371922\nTm Si Ni\n6 6 2\ndirect\n0.468803 0.468803 0.380467 Tm\n0.531197 0.531197 0.619532 Tm\n0.601139 0.601138 0.078756 Tm\n0.398861 0.398862 0.921243 Tm\n0.252170 0.252170 0.227484 Tm\n0.747830 0.747830 0.772515 Tm\n0.954991 0.954990 0.235888 Si\n0.045009 0.045010 0.764111 Si\n0.883289 0.883288 0.075845 Si\n0.116711 0.116712 0.924154 Si\n0.863183 0.863183 0.543244 Si\n0.136816 0.136817 0.456755 Si\n0.751167 0.751166 0.400358 Ni\n0.248833 0.248834 0.599642 Ni\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.156764160683608,
"density_atomic": 0.05291988221594862,
"volume": 264.55085336113575,
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"formula_full": "Tm6 Si6 Ni2",
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"spacegroup": 12
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{
"id": "jvasp-10291",
"created_at": "2022-09-04T14:38:32.558569Z",
"updated_at": "2022-09-04T14:38:32.558601Z",
"structure_string": "Se2 S4 N4 O4\n1.0\n4.269067 0.000000 -1.178541\n-0.247433 6.930048 -0.896286\n0.012051 -0.101061 8.364910\nSe S N O\n2 4 4 4\ndirect\n0.871209 0.250000 0.000000 Se\n0.128793 0.750000 -0.000000 Se\n0.492369 0.375600 0.682259 S\n0.810110 0.124400 0.317742 S\n0.507632 0.624401 0.317741 S\n0.189891 0.875600 0.682258 S\n0.508267 0.303799 0.849556 N\n0.658710 0.196201 0.150444 N\n0.491735 0.696201 0.150443 N\n0.341291 0.803800 0.849556 N\n0.792531 0.406543 0.642339 O\n0.150192 0.093457 0.357662 O\n0.849809 0.906543 0.642338 O\n0.207470 0.593457 0.357661 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.05664420741869917,
"volume": 247.1567815666598,
"volume_molar": 10.631520917021419,
"formula_full": "Se2 S4 N4 O4",
"formula_reduced": "SeS2(NO)2",
"formula_anonymous": "AB2C2D2",
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},
{
"id": "jvasp-120425",
"created_at": "2022-09-04T14:38:37.278035Z",
"updated_at": "2022-09-04T14:38:37.278055Z",
"structure_string": "Li2 Mn2 Cr2 O8\n1.0\n4.963384 -0.081594 -2.779526\n-1.675530 4.643472 -2.828139\n-0.001638 0.081594 5.688668\nLi Mn Cr O\n2 2 2 8\ndirect\n0.874300 0.124301 0.749999 Li\n0.125699 0.875698 0.250000 Li\n0.499999 0.500000 0.499999 Mn\n0.500000 0.000000 -0.000000 Mn\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.499999 0.500000 Cr\n0.715826 0.742629 0.973197 O\n0.269431 0.742629 0.526801 O\n0.256359 0.281461 0.525103 O\n0.256358 0.731255 0.974896 O\n0.743640 0.718539 0.474896 O\n0.743640 0.268745 0.025103 O\n0.730567 0.257370 0.473197 O\n0.284173 0.257370 0.026802 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 4.48083157040099,
"density_atomic": 0.10619355378864952,
"volume": 131.83474420550363,
"volume_molar": 5.670909904743838,
"formula_full": "Li2 Mn2 Cr2 O8",
"formula_reduced": "LiMnCrO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
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{
"id": "jvasp-27009",
"created_at": "2022-09-04T14:38:32.893973Z",
"updated_at": "2022-09-04T14:38:32.893999Z",
"structure_string": "Er2 Ni8 As4\n1.0\n7.237703 0.000000 0.000000\n-0.000000 7.237703 0.000000\n0.000000 0.000000 3.781054\nEr Ni As\n2 8 4\ndirect\n0.000000 0.000000 0.499999 Er\n0.500000 0.500000 0.000000 Er\n0.088446 0.346036 0.000000 Ni\n0.846035 0.411554 0.499999 Ni\n0.153964 0.588445 0.499999 Ni\n0.911554 0.653964 0.000000 Ni\n0.411554 0.846035 0.499999 Ni\n0.588445 0.153964 0.499999 Ni\n0.346036 0.088446 0.000000 Ni\n0.653964 0.911554 0.000000 Ni\n0.782500 0.217499 0.000000 As\n0.717499 0.717499 0.499999 As\n0.282501 0.282501 0.499999 As\n0.217499 0.782500 0.000000 As\n",
"nsites": 14,
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"density": 9.253500400492461,
"density_atomic": 0.07068278291531853,
"volume": 198.0680361266009,
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"formula_full": "Er2 Ni8 As4",
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{
"id": "jvasp-112731",
"created_at": "2022-09-04T14:38:42.005465Z",
"updated_at": "2022-09-04T14:38:42.005496Z",
"structure_string": "Lu1 Mg2 Mn3 S8\n1.0\n6.386470 0.006376 3.759089\n2.151778 6.012716 3.760101\n0.012071 0.007850 7.412668\nLu Mg Mn S\n1 2 3 8\ndirect\n0.499999 0.500002 0.500000 Lu\n0.875468 0.875473 0.875490 Mg\n0.124531 0.124525 0.124509 Mg\n0.499998 0.499998 0.000001 Mn\n0.000001 0.500000 0.499999 Mn\n0.500003 0.000001 0.500002 Mn\n0.740720 0.740713 0.740889 S\n0.248232 0.248216 0.720209 S\n0.248275 0.720178 0.248331 S\n0.720179 0.248286 0.248350 S\n0.751727 0.279819 0.751668 S\n0.279821 0.751720 0.751648 S\n0.259281 0.259283 0.259113 S\n0.751768 0.751788 0.279790 S\n",
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],
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"density": 3.768818767110021,
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"volume": 284.14742133488863,
"volume_molar": 12.222684056212332,
"formula_full": "Lu1 Mg2 Mn3 S8",
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{
"id": "jvasp-112747",
"created_at": "2022-09-04T14:38:42.130922Z",
"updated_at": "2022-09-04T14:38:42.130943Z",
"structure_string": "Cr4 Cu2 O8\n1.0\n5.096262 -0.175920 2.945436\n-1.524609 4.866474 2.944710\n0.001302 0.002531 5.892873\nCr Cu O\n4 2 8\ndirect\n0.624998 0.875001 0.750001 Cr\n0.124997 0.375001 0.250001 Cr\n0.624998 0.375001 0.250001 Cr\n0.624998 0.375001 0.750001 Cr\n0.000006 -0.000007 -0.000000 Cu\n0.250009 0.749990 0.500001 Cu\n0.388977 0.165849 0.222591 O\n0.388438 0.611569 0.777411 O\n0.861558 0.138432 0.722591 O\n0.861019 0.584152 0.277411 O\n0.834150 0.611022 0.777410 O\n0.388430 0.611561 0.222591 O\n0.861567 0.138440 0.277410 O\n0.415847 0.138980 0.722591 O\n",
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"formula_full": "Cr4 Cu2 O8",
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{
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"created_at": "2022-09-04T14:38:31.182009Z",
"updated_at": "2022-09-04T14:38:31.182031Z",
"structure_string": "Sr3 Fe2 Cu2 S2 O5\n1.0\n3.891184 -0.000000 -0.000000\n-0.000000 3.891184 -0.000000\n-1.945592 -1.945592 13.247603\nSr Fe Cu S O\n3 2 2 2 5\ndirect\n0.499999 0.499999 0.000000 Sr\n0.640332 0.640332 0.280665 Sr\n0.359668 0.359668 0.719335 Sr\n0.072050 0.072050 0.144100 Fe\n0.927949 0.927949 0.855900 Fe\n0.250000 0.749999 0.500000 Cu\n0.749999 0.250000 0.500000 Cu\n0.195392 0.195392 0.390783 S\n0.804608 0.804608 0.609217 S\n0.079372 0.579372 0.158745 O\n0.579372 0.079372 0.158745 O\n0.920627 0.420627 0.841255 O\n0.420627 0.920627 0.841255 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Sr3 Fe2 Cu2 S2 O5",
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{
"id": "jvasp-116639",
"created_at": "2022-09-04T14:38:32.576111Z",
"updated_at": "2022-09-04T14:38:32.576138Z",
"structure_string": "Ti2 Fe4 O8\n1.0\n2.940350 -0.012933 0.009898\n-1.447515 4.805822 -0.005719\n-0.034932 0.001913 10.352539\nTi Fe O\n2 4 8\ndirect\n0.867098 0.733300 0.573129 Ti\n0.132891 0.266711 0.073131 Ti\n0.589720 0.180268 0.802450 Fe\n0.868642 0.738379 0.914177 Fe\n0.410257 0.819710 0.302438 Fe\n0.131408 0.261634 0.414175 Fe\n0.217653 0.436450 0.882767 O\n0.782363 0.563544 0.382764 O\n0.754770 0.510893 0.103506 O\n0.245220 0.489105 0.603505 O\n0.494828 0.988657 0.492624 O\n0.505171 0.011336 0.992637 O\n0.035113 0.070013 0.231354 O\n0.964876 0.929996 0.731347 O\n",
"nsites": 14,
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],
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"volume": 146.09750175309398,
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"formula_full": "Ti2 Fe4 O8",
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"spacegroup": 36
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{
"id": "jvasp-12180",
"created_at": "2022-09-04T14:38:32.399192Z",
"updated_at": "2022-09-04T14:38:32.399221Z",
"structure_string": "Ta2 Ni2 Te10\n1.0\n3.717606 0.000000 0.000000\n-1.858803 6.727965 0.000000\n0.000000 0.000000 15.283072\nTa Ni Te\n2 2 10\ndirect\n0.511206 0.022412 0.250000 Ta\n0.488796 0.977587 0.750000 Ta\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.394817 0.789631 0.574343 Te\n0.100705 0.201410 0.645110 Te\n0.605185 0.210368 0.425657 Te\n0.605185 0.210368 0.074343 Te\n0.394817 0.789631 0.925657 Te\n0.170722 0.341441 0.250000 Te\n0.899296 0.798589 0.145110 Te\n0.829280 0.658558 0.750000 Te\n0.100705 0.201410 0.854890 Te\n0.899296 0.798589 0.354890 Te\n",
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],
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"volume": 382.2590208589663,
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"formula_full": "Ta2 Ni2 Te10",
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"formula_anonymous": "ABC5",
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"spacegroup": 63
}
]
}