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{
"id": "jvasp-1996",
"created_at": "2022-09-04T14:35:41.412727Z",
"updated_at": "2022-09-04T14:35:41.412760Z",
"structure_string": "Na1 I1\n1.0\n3.937125 0.000000 2.273100\n1.312375 3.711957 2.273100\n0.000000 0.000000 4.546201\nNa I\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500001 0.500000 0.499999 I\n",
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{
"id": "jvasp-107513",
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"structure_string": "Ti1 Al1\n1.0\n2.872112 -0.000000 0.000000\n-1.436056 2.487322 0.000000\n-0.000000 0.000000 4.644037\nTi Al\n1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333332 0.666666 0.500000 Al\n",
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{
"id": "jvasp-46370",
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"updated_at": "2022-09-04T14:38:11.001308Z",
"structure_string": "V2 Si2 O7\n1.0\n3.154708 4.161252 -0.018724\n-3.154708 4.161252 0.018724\n-0.939252 0.000000 4.564364\nV Si O\n2 2 7\ndirect\n0.687326 0.687326 -0.000000 V\n0.312673 0.312673 0.000000 V\n0.230412 0.769588 0.405629 Si\n0.769588 0.230411 0.594370 Si\n0.075450 0.596757 0.207965 O\n0.403243 0.924550 0.207965 O\n0.399723 0.600276 0.728492 O\n0.000000 -0.000000 0.500000 O\n0.600276 0.399723 0.271507 O\n0.596757 0.075449 0.792034 O\n0.924550 0.403243 0.792034 O\n",
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"volume": 119.69133192219093,
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"formula_full": "V2 Si2 O7",
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{
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"updated_at": "2022-09-04T14:38:16.505556Z",
"structure_string": "Mn6 P4 O16\n1.0\n0.000000 5.272623 -0.020696\n6.690621 0.000000 0.000000\n0.000000 -4.437952 -8.896605\nMn P O\n6 4 16\ndirect\n0.781979 0.654270 0.874516 Mn\n0.218020 0.345730 0.125484 Mn\n0.781979 0.845730 0.374516 Mn\n0.500000 0.500000 0.500000 Mn\n0.218020 0.154270 0.625484 Mn\n0.500000 0.000000 0.000000 Mn\n0.843645 0.336255 0.305802 P\n0.843644 0.163745 0.805802 P\n0.156355 0.836255 0.194198 P\n0.156355 0.663745 0.694198 P\n0.131192 0.657225 0.089098 O\n0.737309 0.981733 0.863325 O\n0.262691 0.018267 0.136675 O\n0.737309 0.518267 0.363325 O\n0.370180 0.794491 0.359171 O\n0.629819 0.205509 0.640829 O\n0.143399 0.374371 0.315789 O\n0.262691 0.481733 0.636675 O\n0.868807 0.342775 0.910902 O\n0.370180 0.705509 0.859171 O\n0.629820 0.294491 0.140829 O\n0.131192 0.842775 0.589098 O\n0.856601 0.625629 0.684211 O\n0.856601 0.874371 0.184211 O\n0.143399 0.125629 0.815789 O\n0.868807 0.157225 0.410902 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 3.7466481377069214,
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"volume": 314.4611406580335,
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"formula_full": "Mn6 P4 O16",
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"formula_anonymous": "A2B3C8",
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{
"id": "jvasp-119089",
"created_at": "2022-09-04T14:38:50.843043Z",
"updated_at": "2022-09-04T14:38:50.843063Z",
"structure_string": "Na10 Tb2 O12\n1.0\n5.877013 -0.019443 0.526369\n-3.004052 5.051270 0.526369\n-0.017765 -0.031115 11.058976\nTb Na O\n2 10 12\ndirect\n0.084137 0.915863 0.250000 Tb\n0.915862 0.084136 0.750000 Tb\n0.821538 0.643112 0.000015 Na\n0.178462 0.356889 -0.000015 Na\n0.356888 0.178462 0.499985 Na\n0.643111 0.821538 0.500016 Na\n0.583333 0.416666 0.750000 Na\n0.500000 0.000000 0.000000 Na\n0.749993 0.250007 0.250000 Na\n0.250006 0.749992 0.750000 Na\n0.416666 0.583334 0.250000 Na\n-0.000000 0.500000 0.500000 Na\n0.188180 0.042188 0.870110 O\n0.811819 0.957811 0.129891 O\n0.729475 0.564100 0.368844 O\n0.270524 0.435900 0.631157 O\n0.435900 0.270525 0.131156 O\n0.122558 0.641932 0.131195 O\n0.877441 0.358067 0.868805 O\n0.358067 0.877442 0.368805 O\n0.641932 0.122557 0.631195 O\n0.042189 0.188181 0.370109 O\n0.564099 0.729475 0.868844 O\n0.957810 0.811818 0.629891 O\n",
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"elements": [
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"Na",
"O"
],
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"density_atomic": 0.07320467871337577,
"volume": 327.8478974543301,
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"formula_full": "Na10 Tb2 O12",
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"spacegroup": 15
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{
"id": "jvasp-108800",
"created_at": "2022-09-04T14:38:28.238621Z",
"updated_at": "2022-09-04T14:38:28.238636Z",
"structure_string": "Ca1 La1 Si4\n1.0\n4.180955 -0.003289 -6.119228\n-0.401917 4.161593 -6.119228\n0.002989 0.003289 7.411162\nCa La Si\n1 1 4\ndirect\n0.249999 0.750000 0.499999 Ca\n0.000000 0.000000 0.000000 La\n0.664208 0.164209 0.499999 Si\n0.586180 0.586180 -0.000002 Si\n0.835790 0.335791 0.499998 Si\n0.413819 0.413819 -0.000001 Si\n",
"nsites": 6,
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"La",
"Si"
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"volume": 129.10863304408866,
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"formula_full": "Ca1 La1 Si4",
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"formula_anonymous": "ABC4",
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"spacegroup": 119
},
{
"id": "jvasp-3591",
"created_at": "2022-09-04T14:35:48.197384Z",
"updated_at": "2022-09-04T14:35:48.197403Z",
"structure_string": "K2 Se1 Br6\n1.0\n6.375424 0.000000 3.680853\n2.125141 6.010807 3.680853\n0.000000 0.000000 7.361705\nK Se Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Se\n0.750518 0.249481 0.249481 Br\n0.750518 0.750519 0.249481 Br\n0.249481 0.249481 0.750519 Br\n0.750518 0.249481 0.750519 Br\n0.249481 0.750519 0.249481 Br\n0.249481 0.750519 0.750519 Br\n",
"nsites": 9,
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"elements": [
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"density": 3.7469873758078993,
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"volume": 282.11116006542466,
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"formula_full": "K2 Se1 Br6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "jvasp-46738",
"created_at": "2022-09-04T14:38:03.734653Z",
"updated_at": "2022-09-04T14:38:03.734674Z",
"structure_string": "Li4 Mn1 Ni3 P4 O16\n1.0\n0.000000 4.704364 -0.008846\n5.938295 0.000000 0.000000\n0.000000 0.003793 -10.131218\nLi Mn Ni P O\n4 1 3 4 16\ndirect\n0.997052 0.250419 0.995636 Li\n0.997052 0.749581 0.995636 Li\n0.502307 0.747019 0.505626 Li\n0.502307 0.252982 0.505626 Li\n0.022174 0.000000 0.277657 Mn\n0.982171 0.500000 0.726492 Ni\n0.519325 0.500000 0.222252 Ni\n0.478640 0.000000 0.775522 Ni\n0.084949 0.500000 0.408286 P\n0.417922 0.500000 0.906125 P\n0.579438 0.000000 0.087972 P\n0.917735 0.000000 0.597880 P\n0.227352 0.705577 0.336562 O\n0.243826 0.000000 0.598949 O\n0.254008 0.000000 0.091875 O\n0.277016 0.292705 0.834752 O\n0.277016 0.707296 0.834752 O\n0.294429 0.500000 0.048659 O\n0.705929 0.000000 0.946270 O\n0.777703 0.208596 0.667711 O\n0.716799 0.207503 0.160013 O\n0.743919 0.500000 0.902605 O\n0.759260 0.500000 0.402508 O\n0.777703 0.791405 0.667711 O\n0.227352 0.294424 0.336562 O\n0.795170 0.000000 0.455316 O\n0.716799 0.792498 0.160013 O\n0.204628 0.500000 0.551042 O\n",
"nsites": 28,
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"elements": [
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"formula_full": "Li4 Mn1 Ni3 P4 O16",
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{
"id": "jvasp-114989",
"created_at": "2022-09-04T14:38:42.773258Z",
"updated_at": "2022-09-04T14:38:42.773282Z",
"structure_string": "Ge2 Cl2\n1.0\n3.324132 -0.224788 0.514790\n-0.542136 -5.570156 0.808958\n-0.396808 3.583827 -5.767946\nGe Cl\n2 2\ndirect\n0.876354 0.037065 0.024026 Ge\n0.282397 0.212918 0.814169 Ge\n0.694294 0.527127 0.629902 Cl\n0.464331 0.722932 0.208178 Cl\n",
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{
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"created_at": "2022-09-04T14:38:13.128885Z",
"updated_at": "2022-09-04T14:38:13.128925Z",
"structure_string": "Li2 Fe4 O4 F6\n1.0\n3.749176 0.000000 0.000000\n-1.874588 4.760174 0.000000\n0.000000 -0.000000 10.310454\nLi Fe O F\n2 4 4 6\ndirect\n0.173514 0.347028 0.250000 Li\n0.826486 0.652971 0.750000 Li\n0.156643 0.313286 0.559487 Fe\n0.156643 0.313286 0.940513 Fe\n0.843357 0.686713 0.059487 Fe\n0.843357 0.686713 0.440513 Fe\n0.321199 0.642397 0.444341 O\n0.321199 0.642397 0.055659 O\n0.678801 0.357602 0.944341 O\n0.678801 0.357602 0.555659 O\n0.037604 0.075206 0.118658 F\n0.037604 0.075206 0.381341 F\n0.244864 0.489728 0.750000 F\n0.755136 0.510271 0.250000 F\n0.962397 0.924793 0.618658 F\n0.962397 0.924793 0.881341 F\n",
"nsites": 16,
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"elements": [
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"volume": 184.00788991786638,
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"formula_full": "Li2 Fe4 O4 F6",
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{
"id": "jvasp-2100",
"created_at": "2022-09-04T14:36:55.197473Z",
"updated_at": "2022-09-04T14:36:55.197492Z",
"structure_string": "Ba2 S4\n1.0\n4.579470 -0.000000 1.369528\n2.221502 4.672990 0.912923\n-0.000962 0.032631 8.344463\nBa S\n2 4\ndirect\n0.142109 0.250000 0.750000 Ba\n0.857891 0.750000 0.250000 Ba\n0.482936 0.300491 0.022259 S\n0.805686 0.199509 0.477741 S\n0.194314 0.800491 0.522258 S\n0.517064 0.699509 0.977741 S\n",
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"spacegroup": 15
},
{
"id": "jvasp-21297",
"created_at": "2022-09-04T14:37:07.151659Z",
"updated_at": "2022-09-04T14:37:07.151670Z",
"structure_string": "Ca2 Cu2 Si4 O12\n1.0\n5.136523 0.029170 1.090276\n1.278639 6.573335 0.604477\n0.017132 -0.006285 6.723743\nCa Cu Si O\n2 2 4 12\ndirect\n0.749999 0.297345 0.702655 Ca\n0.250001 0.702655 0.297346 Ca\n0.249999 0.096376 0.903624 Cu\n0.749998 0.903626 0.096377 Cu\n0.280768 0.192310 0.378382 Si\n0.219230 0.621618 0.807689 Si\n0.780768 0.378382 0.192311 Si\n0.719231 0.807690 0.621619 Si\n0.631858 0.976308 0.795557 O\n0.868141 0.204443 0.023693 O\n0.677358 0.606191 0.108792 O\n0.822640 0.891210 0.393810 O\n0.322640 0.393808 0.891209 O\n0.981833 0.628535 0.672883 O\n0.018165 0.371465 0.327118 O\n0.481835 0.672882 0.628536 O\n0.368140 0.023692 0.204444 O\n0.518165 0.327119 0.371464 O\n0.177359 0.108790 0.606190 O\n0.131859 0.795557 0.976308 O\n",
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],
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"volume": 226.65853215156406,
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"formula_full": "Ca2 Cu2 Si4 O12",
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"spacegroup": 15
}
]
}