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{
"id": "jvasp-10013",
"created_at": "2022-09-04T14:38:32.995103Z",
"updated_at": "2022-09-04T14:38:32.995137Z",
"structure_string": "K4 Ge4 N4 O4\n1.0\n5.280893 0.000000 0.000000\n0.000000 5.777669 0.000000\n0.000000 0.000000 8.130564\nK Ge N O\n4 4 4 4\ndirect\n0.023709 0.045645 0.636495 K\n0.523709 0.454355 0.636495 K\n0.523709 0.954355 0.363504 K\n0.023709 0.545645 0.363504 K\n0.992964 0.089293 0.096293 Ge\n0.492964 0.910707 0.903707 Ge\n0.492964 0.410707 0.096293 Ge\n0.992964 0.589293 0.903707 Ge\n0.647067 0.625869 0.955728 N\n0.147068 0.374131 0.044272 N\n0.147068 0.874131 0.955728 N\n0.647067 0.125869 0.044272 N\n0.528257 0.974605 0.692898 O\n0.528257 0.474605 0.307102 O\n0.028257 0.525395 0.692898 O\n0.028257 0.025395 0.307102 O\n",
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{
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"structure_string": "Li2 Ca2 Pr2 Te2 O12\n1.0\n0.000000 5.529126 0.005841\n5.728677 0.000000 0.000000\n0.000000 -5.446725 -7.837636\nLi Ca Pr Te O\n2 2 2 2 12\ndirect\n0.500260 0.264049 0.001530 Li\n0.500260 0.735952 0.501531 Li\n0.263462 0.694887 0.750452 Ca\n0.263462 0.305113 0.250452 Ca\n0.734139 0.192072 0.748039 Pr\n0.734139 0.807928 0.248039 Pr\n0.999382 0.743671 0.999236 Te\n0.999382 0.256329 0.499235 Te\n0.669040 0.064827 0.454239 O\n0.330148 0.555434 0.044923 O\n0.763469 0.535858 0.450694 O\n0.149099 0.284410 0.739547 O\n0.854505 0.224320 0.260097 O\n0.763469 0.464142 0.950694 O\n0.669040 0.935174 0.954239 O\n0.330147 0.444567 0.544923 O\n0.236499 0.027832 0.051247 O\n0.149100 0.715591 0.239547 O\n0.236499 0.972169 0.551247 O\n0.854505 0.775680 0.760097 O\n",
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"formula_full": "Li2 Ca2 Pr2 Te2 O12",
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{
"id": "jvasp-100925",
"created_at": "2022-09-04T14:36:44.490202Z",
"updated_at": "2022-09-04T14:36:44.490225Z",
"structure_string": "Na2 Li1 In1 Cl6\n1.0\n6.107886 -0.000000 3.526390\n2.035962 5.758570 3.526390\n-0.000000 0.000000 7.052779\nNa Li In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 In\n0.748233 0.251768 0.251767 Cl\n0.251768 0.251768 0.748233 Cl\n0.251767 0.748232 0.748233 Cl\n0.251767 0.748232 0.251768 Cl\n0.748233 0.251768 0.748232 Cl\n0.748233 0.748232 0.251768 Cl\n",
"nsites": 10,
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"formula_full": "Na2 Li1 In1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-112279",
"created_at": "2022-09-04T14:38:26.217049Z",
"updated_at": "2022-09-04T14:38:26.217083Z",
"structure_string": "Li8 Mn6 O14\n1.0\n4.838036 0.014506 1.205296\n1.134024 6.745360 0.811577\n-0.008598 0.009997 7.603250\nLi Mn O\n8 6 14\ndirect\n0.707826 0.060323 0.568821 Li\n0.837607 0.762665 0.285505 Li\n0.577770 0.354997 0.849204 Li\n0.422229 0.645004 0.150797 Li\n0.292174 0.939678 0.431180 Li\n0.162392 0.237336 0.714496 Li\n-0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.646834 0.235364 0.222392 Mn\n0.353165 0.764637 0.777609 Mn\n0.783047 0.925514 0.927492 Mn\n0.073228 0.370852 0.359188 Mn\n0.926771 0.629149 0.640813 Mn\n0.216953 0.074487 0.072509 Mn\n0.392177 0.220052 0.450472 O\n0.531878 0.926741 0.164189 O\n0.668514 0.639742 0.873127 O\n0.975168 0.103440 0.317371 O\n0.845513 0.378961 0.599076 O\n0.900076 0.211662 0.981283 O\n0.024831 0.896561 0.682630 O\n0.331485 0.360259 0.126874 O\n0.468122 0.073260 0.835812 O\n0.773635 0.491580 0.255632 O\n0.607823 0.779949 0.549529 O\n0.226364 0.508421 0.744369 O\n0.154487 0.621040 0.400925 O\n0.099924 0.788339 0.018718 O\n",
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"formula_full": "Li8 Mn6 O14",
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{
"id": "jvasp-9373",
"created_at": "2022-09-04T14:38:31.375282Z",
"updated_at": "2022-09-04T14:38:31.375313Z",
"structure_string": "Na8 Ge2 O8\n1.0\n5.707978 -0.000650 0.007868\n2.127569 5.311143 0.015008\n2.766079 0.278844 8.186115\nNa Ge O\n8 2 8\ndirect\n0.979382 0.234216 0.065529 Na\n0.448136 0.739991 0.103608 Na\n0.891082 0.772008 0.319515 Na\n0.258395 0.743208 0.512346 Na\n0.741605 0.256791 0.487655 Na\n0.551865 0.260007 0.896393 Na\n0.020619 0.765783 0.934472 Na\n0.108918 0.227990 0.680486 Na\n0.657127 0.779173 0.744345 Ge\n0.342874 0.220826 0.255656 Ge\n0.335855 0.971668 0.862529 O\n0.797065 0.524444 0.875918 O\n0.202936 0.475554 0.124083 O\n0.861780 0.970793 0.695200 O\n0.138221 0.029206 0.304801 O\n0.647090 0.654824 0.570973 O\n0.664146 0.028331 0.137472 O\n0.352911 0.345175 0.429028 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.060674064921433,
"density_atomic": 0.07256723610430711,
"volume": 248.04582572398178,
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"formula_full": "Na8 Ge2 O8",
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"formula_anonymous": "AB4C4",
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"spacegroup": 2
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{
"id": "jvasp-22547",
"created_at": "2022-09-04T14:37:29.700898Z",
"updated_at": "2022-09-04T14:37:29.700909Z",
"structure_string": "Ba1 Ga2 Te4\n1.0\n6.781679 0.019675 0.019675\n3.372586 6.057560 0.009823\n3.372586 0.009823 6.057560\nBa Ga Te\n1 2 4\ndirect\n0.750001 -0.000008 0.000007 Ba\n0.250001 0.500028 0.499971 Ga\n0.750002 0.500017 0.499982 Ga\n0.170928 0.499956 0.158071 Te\n0.329075 0.841928 0.500043 Te\n0.670864 0.158116 0.500041 Te\n0.829140 0.499957 0.841883 Te\n",
"nsites": 7,
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"formula_full": "Ba1 Ga2 Te4",
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"spacegroup": 97
},
{
"id": "jvasp-31190",
"created_at": "2022-09-04T14:38:34.648895Z",
"updated_at": "2022-09-04T14:38:34.648923Z",
"structure_string": "Ba1 Ga2 Te4\n1.0\n6.781578 0.019725 0.019725\n3.372581 6.057627 0.009820\n3.372581 0.009820 6.057627\nBa Ga Te\n1 2 4\ndirect\n0.750001 -0.000009 0.000007 Ba\n0.250000 0.500029 0.499971 Ga\n0.750000 0.500016 0.499983 Ga\n0.170928 0.499957 0.158071 Te\n0.329072 0.841929 0.500044 Te\n0.670865 0.158115 0.500040 Te\n0.829135 0.499959 0.841885 Te\n",
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"spacegroup": 97
},
{
"id": "jvasp-85366",
"created_at": "2022-09-04T14:35:55.667022Z",
"updated_at": "2022-09-04T14:35:55.667057Z",
"structure_string": "K2 Fe1 Cu1 C6 N6\n1.0\n6.133066 -0.153092 3.285873\n1.783807 5.730518 3.545344\n-0.189350 0.148647 6.966177\nK Fe Cu C N\n2 1 1 6 6\ndirect\n0.711122 0.756053 0.755619 K\n0.288912 0.243954 0.244342 K\n-0.000001 -0.000005 -0.000003 Fe\n0.499978 0.500020 0.500018 Cu\n0.090671 0.823484 0.822994 C\n0.909324 0.176508 0.177009 C\n0.219651 0.778602 0.154496 C\n0.780499 0.845327 0.221166 C\n0.780353 0.221393 0.845499 C\n0.219500 0.154672 0.778826 C\n0.629446 0.355544 0.765708 N\n0.854010 0.285540 0.286380 N\n0.370329 0.234573 0.644808 N\n0.629663 0.765437 0.355197 N\n0.145993 0.714442 0.713631 N\n0.370555 0.644473 0.234298 N\n",
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"volume": 248.0404595335657,
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"formula_full": "K2 Fe1 Cu1 C6 N6",
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{
"id": "jvasp-86765",
"created_at": "2022-09-04T14:35:57.294541Z",
"updated_at": "2022-09-04T14:35:57.294551Z",
"structure_string": "K2 Fe1 Cu1 C6 N6\n1.0\n6.188417 0.092622 -3.181383\n-1.783586 5.720126 -3.294822\n0.078233 -0.046180 6.968815\nK Fe Cu C N\n2 1 1 6 6\ndirect\n0.211045 0.743690 0.488297 K\n0.788954 0.256310 0.511703 K\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Cu\n0.719742 0.721715 0.067344 C\n0.280257 0.278285 0.932656 C\n0.409340 0.324002 0.646484 C\n0.719408 0.345219 0.066070 C\n0.590660 0.675998 0.353516 C\n0.280591 0.654781 0.933930 C\n0.645964 0.784719 0.571916 N\n0.129304 0.143951 0.878059 N\n0.129817 0.734762 0.880059 N\n0.870181 0.265238 0.119940 N\n0.870696 0.856049 0.121940 N\n0.354035 0.215282 0.428084 N\n",
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{
"id": "jvasp-52438",
"created_at": "2022-09-04T14:37:27.240536Z",
"updated_at": "2022-09-04T14:37:27.240565Z",
"structure_string": "Mn2 P2 H12 N2 O10\n1.0\n4.848584 0.000000 0.000000\n0.000000 5.746654 0.000000\n0.000000 0.000000 8.901829\nMn P H N O\n2 2 12 2 10\ndirect\n0.530861 0.500000 0.025838 Mn\n0.030861 0.000000 0.974162 Mn\n0.092914 0.500000 0.800716 P\n0.592913 0.000000 0.199285 P\n0.580535 0.137195 0.803483 H\n0.580535 0.862804 0.803483 H\n0.080536 0.637195 0.196517 H\n0.137629 0.149145 0.591914 H\n0.137629 0.850854 0.591914 H\n0.080536 0.362805 0.196517 H\n0.637629 0.649145 0.408086 H\n0.964975 0.000000 0.456590 H\n0.464975 0.500000 0.543410 H\n0.324407 0.000000 0.461458 H\n0.824406 0.500000 0.538542 H\n0.637629 0.350854 0.408086 H\n0.641670 0.500000 0.473817 N\n0.141670 0.000000 0.526183 N\n0.738584 0.216357 0.126118 O\n0.738584 0.783643 0.126118 O\n0.238585 0.283643 0.873882 O\n0.238585 0.716356 0.873882 O\n0.783288 0.500000 0.833953 O\n0.141706 0.500000 0.628662 O\n0.283289 0.000000 0.166047 O\n0.202177 0.500000 0.209135 O\n0.641706 0.000000 0.371338 O\n0.702177 0.000000 0.790865 O\n",
"nsites": 28,
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"formula_full": "Mn2 P2 H12 N2 O10",
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{
"id": "jvasp-88310",
"created_at": "2022-09-04T14:35:42.816278Z",
"updated_at": "2022-09-04T14:35:42.816307Z",
"structure_string": "Li16 H8 N8\n1.0\n-3.529383 4.993738 3.518188\n3.529383 -4.993738 3.518188\n3.529383 4.993738 -3.518188\nLi H N\n16 8 8\ndirect\n0.987740 0.120266 0.367474 Li\n0.717957 0.595280 0.108195 Li\n0.487085 0.095279 0.377323 Li\n0.717957 0.109761 0.622677 Li\n0.253463 0.645288 0.622691 Li\n0.022597 0.630772 0.377308 Li\n0.253463 0.130772 0.108175 Li\n0.022597 0.145288 0.891825 Li\n0.487085 0.609761 0.891805 Li\n0.870312 0.870287 0.500025 Li\n0.476340 0.620289 0.356051 Li\n0.264238 0.120288 0.643949 Li\n0.247184 0.620282 0.126902 Li\n0.493380 0.120281 0.873098 Li\n0.752792 0.620265 0.632526 Li\n0.370262 0.370286 0.499975 Li\n0.064017 0.453675 0.777152 H\n0.676523 0.286864 0.222848 H\n0.064017 0.786864 0.110341 H\n0.676523 0.953675 0.889658 H\n0.959411 0.260898 0.198514 H\n0.781159 0.479646 0.801512 H\n0.678134 0.979646 0.198488 H\n0.062384 0.760897 0.801486 H\n0.129686 0.900803 0.289950 N\n0.600838 0.359749 0.741088 N\n0.618662 0.859750 0.258911 N\n0.121878 0.880804 0.741073 N\n0.139731 0.380804 0.258926 N\n0.129686 0.339735 0.728882 N\n0.610853 0.400804 0.271118 N\n0.610853 0.839735 0.710050 N\n",
"nsites": 32,
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],
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"formula_full": "Li16 H8 N8",
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{
"id": "jvasp-63895",
"created_at": "2022-09-04T14:36:10.563401Z",
"updated_at": "2022-09-04T14:36:10.563421Z",
"structure_string": "Ba4 Cu1 Pd1\n1.0\n-0.000000 4.986817 4.986817\n4.986817 -0.000000 4.986817\n4.986817 4.986817 0.000000\nBa Cu Pd\n4 1 1\ndirect\n0.123477 0.625508 0.625508 Ba\n0.625508 0.625508 0.625508 Ba\n0.625508 0.123477 0.625508 Ba\n0.625508 0.625508 0.123477 Ba\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Pd\n",
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}
]
}