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{
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"results": [
{
"id": "jvasp-106772",
"created_at": "2022-09-04T14:37:03.432930Z",
"updated_at": "2022-09-04T14:37:03.432940Z",
"structure_string": "Mn1 Zn1 Cd1 Te3\n1.0\n4.388467 0.009273 -9.064689\n-0.221299 4.372102 -9.069899\n-0.008769 -0.009273 10.071105\nMn Zn Cd Te\n1 1 1 3\ndirect\n0.670536 0.670535 -0.000001 Mn\n0.330332 0.330331 -0.000000 Zn\n0.998739 0.998737 -0.000001 Cd\n0.751732 0.251731 0.500000 Te\n0.090572 0.590572 0.500000 Te\n0.408093 0.908093 0.499999 Te\n",
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{
"id": "jvasp-28846",
"created_at": "2022-09-04T14:37:01.066775Z",
"updated_at": "2022-09-04T14:37:01.066800Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.387679 0.000001 0.000000\n-1.693839 2.933795 -0.000011\n-0.000003 -0.000148 38.313212\nTe Mo W Se\n2 2 2 6\ndirect\n0.666641 0.333282 0.420479 Te\n0.666648 0.333294 0.518816 Te\n0.333314 0.666628 0.469660 Mo\n0.666683 0.333364 0.281743 Mo\n0.333311 0.666620 0.093939 W\n0.666692 0.333382 0.657558 W\n0.333354 0.666708 0.324978 Se\n0.333368 0.666734 0.700771 Se\n0.666639 0.333278 0.050720 Se\n0.666643 0.333285 0.137357 Se\n0.333349 0.666698 0.238574 Se\n0.333357 0.666714 0.614155 Se\n",
"nsites": 12,
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"volume": 380.7857194934934,
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"spacegroup": 156
},
{
"id": "jvasp-91497",
"created_at": "2022-09-04T14:35:43.425085Z",
"updated_at": "2022-09-04T14:35:43.425111Z",
"structure_string": "Ag4 Sb4 Pb4 S12\n1.0\n5.999341 0.043592 0.000000\n-0.243523 7.685208 0.000000\n0.000000 0.000000 12.795199\nAg Sb Pb S\n4 4 4 12\ndirect\n0.224889 0.883921 0.741598 Ag\n0.775111 0.116079 0.258402 Ag\n0.775111 0.616079 0.241598 Ag\n0.224889 0.383921 0.758402 Ag\n0.735219 0.635373 0.911481 Sb\n0.264781 0.864627 0.411480 Sb\n0.264781 0.364627 0.088520 Sb\n0.735219 0.135373 0.588520 Sb\n0.251802 0.853710 0.082847 Pb\n0.251802 0.353709 0.417153 Pb\n0.748199 0.646291 0.582847 Pb\n0.748198 0.146290 0.917153 Pb\n0.856741 0.360313 0.125339 S\n0.260605 0.648755 0.560354 S\n0.143259 0.139687 0.625339 S\n0.260604 0.148755 0.939646 S\n0.739396 0.351245 0.439646 S\n0.143259 0.639687 0.874661 S\n0.856741 0.860313 0.374661 S\n0.739396 0.851245 0.060354 S\n0.340210 0.637245 0.277251 S\n0.340210 0.137245 0.222749 S\n0.659790 0.862755 0.777251 S\n0.659790 0.362755 0.722749 S\n",
"nsites": 24,
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"density": 5.999968914821515,
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"volume": 590.0736217600719,
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"formula_full": "Ag4 Sb4 Pb4 S12",
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"formula_anonymous": "ABCD3",
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"spacegroup": 14
},
{
"id": "jvasp-98173",
"created_at": "2022-09-04T14:35:43.428611Z",
"updated_at": "2022-09-04T14:35:43.428632Z",
"structure_string": "Hf2 Tl2 Cu2 S6\n1.0\n3.705264 -0.000000 0.000000\n-1.852632 7.072946 -0.000000\n0.000000 0.000000 9.764228\nHf Tl Cu S\n2 2 2 6\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.256365 0.512730 0.250000 Tl\n0.743635 0.487271 0.750000 Tl\n0.458222 0.916443 0.750000 Cu\n0.541778 0.083557 0.250000 Cu\n0.377260 0.754520 0.545901 S\n0.622740 0.245480 0.454100 S\n0.622740 0.245480 0.045900 S\n0.060092 0.120184 0.750000 S\n0.939908 0.879817 0.250000 S\n0.377260 0.754520 0.954100 S\n",
"nsites": 12,
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],
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"density": 7.042273973563929,
"density_atomic": 0.04689470788433958,
"volume": 255.89241390727122,
"volume_molar": 12.841834466381407,
"formula_full": "Hf2 Tl2 Cu2 S6",
"formula_reduced": "HfTlCuS3",
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},
{
"id": "jvasp-48806",
"created_at": "2022-09-04T14:36:05.417324Z",
"updated_at": "2022-09-04T14:36:05.417352Z",
"structure_string": "Li4 V4 O4 F12\n1.0\n0.000000 4.447063 -0.026703\n4.784250 0.000000 0.000000\n0.000000 -4.276171 -11.435905\nLi V O F\n4 4 4 12\ndirect\n0.956736 0.746576 0.945020 Li\n0.043263 0.253424 0.054980 Li\n0.956736 0.753424 0.445020 Li\n0.043263 0.246576 0.554979 Li\n0.345405 0.275238 0.315264 V\n0.654595 0.724762 0.684735 V\n0.654595 0.775238 0.184736 V\n0.345404 0.224762 0.815264 V\n0.442523 0.435618 0.701801 O\n0.557476 0.935618 0.798198 O\n0.442523 0.064382 0.201801 O\n0.557476 0.564382 0.298198 O\n0.815990 0.907846 0.068445 F\n0.043959 0.572175 0.806449 F\n0.184009 0.092154 0.931555 F\n0.325943 0.586689 0.066873 F\n0.674057 0.086689 0.433127 F\n0.815990 0.592154 0.568444 F\n0.956040 0.072175 0.693550 F\n0.043959 0.927825 0.306449 F\n0.325943 0.913311 0.566873 F\n0.184009 0.407846 0.431555 F\n0.674057 0.413311 0.933127 F\n0.956040 0.427825 0.193550 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.5648484852275333,
"density_atomic": 0.09841913275351802,
"volume": 243.85502420658256,
"volume_molar": 6.1188720033551975,
"formula_full": "Li4 V4 O4 F12",
"formula_reduced": "LiVOF3",
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"spacegroup": 14
},
{
"id": "jvasp-96184",
"created_at": "2022-09-04T14:36:06.567450Z",
"updated_at": "2022-09-04T14:36:06.567477Z",
"structure_string": "K2 Zr2 Cu2 Se6\n1.0\n3.901965 0.000000 0.000000\n-1.950982 7.258482 0.000000\n0.000000 0.000000 10.226029\nK Zr Cu Se\n2 2 2 6\ndirect\n0.748704 0.497409 0.750000 K\n0.251295 0.502591 0.250000 K\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.465415 0.930829 0.750000 Cu\n0.534585 0.069171 0.250000 Cu\n0.373516 0.747033 0.948275 Se\n0.931297 0.862596 0.250000 Se\n0.626483 0.252967 0.448275 Se\n0.626483 0.252967 0.051725 Se\n0.373516 0.747033 0.551725 Se\n0.068702 0.137403 0.750000 Se\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cu-K-Se-Zr",
"density": 4.939312131626461,
"density_atomic": 0.04143287333857315,
"volume": 289.6250979733102,
"volume_molar": 14.53469256353387,
"formula_full": "K2 Zr2 Cu2 Se6",
"formula_reduced": "KZrCuSe3",
"formula_anonymous": "ABCD3",
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},
{
"id": "jvasp-95286",
"created_at": "2022-09-04T14:36:04.862083Z",
"updated_at": "2022-09-04T14:36:04.862116Z",
"structure_string": "Sr4 Li4 B4 O12\n1.0\n6.083266 0.000000 -2.194235\n0.000000 6.733810 0.000000\n-0.017395 0.000000 6.919157\nSr Li B O\n4 4 4 12\ndirect\n0.197834 0.124411 0.864874 Sr\n0.802166 0.875589 0.135126 Sr\n0.697835 0.375589 0.364874 Sr\n0.302165 0.624411 0.635126 Sr\n0.601621 0.090925 0.694689 Li\n0.898379 0.590925 0.805311 Li\n0.398379 0.909075 0.305311 Li\n0.101621 0.409075 0.194689 Li\n0.189910 0.135737 0.426076 B\n0.689910 0.364263 0.926075 B\n0.810090 0.864263 0.573924 B\n0.310090 0.635737 0.073924 B\n0.840330 0.886339 0.782700 O\n0.392559 0.801134 0.007256 O\n0.159669 0.113661 0.217300 O\n0.340330 0.613660 0.282700 O\n0.804217 0.509916 0.062395 O\n0.304216 0.990084 0.562395 O\n0.195783 0.490084 0.937605 O\n0.892559 0.698865 0.507256 O\n0.107441 0.301135 0.492744 O\n0.659669 0.386339 0.717300 O\n0.695783 0.009916 0.437604 O\n0.607441 0.198865 0.992744 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "B-Li-O-Sr",
"density": 3.5974372283474954,
"density_atomic": 0.08475286609208146,
"volume": 283.1762641976581,
"volume_molar": 7.105530512038523,
"formula_full": "Sr4 Li4 B4 O12",
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"spacegroup": 14
},
{
"id": "jvasp-95088",
"created_at": "2022-09-04T14:36:05.020297Z",
"updated_at": "2022-09-04T14:36:05.020322Z",
"structure_string": "Al4 Se4 Br12 N4\n1.0\n7.661098 0.038533 0.000000\n-3.301317 8.855755 0.000000\n0.000000 0.000000 9.873732\nAl Se Br N\n4 4 12 4\ndirect\n0.386239 0.158777 0.128591 Al\n0.113761 0.341223 0.628591 Al\n0.886239 0.658777 0.371409 Al\n0.613761 0.841223 0.871409 Al\n0.469806 0.631589 0.464425 Se\n0.530193 0.368411 0.535575 Se\n0.969807 0.131588 0.035575 Se\n0.030192 0.868412 0.964425 Se\n0.118485 0.712763 0.533694 Br\n0.685582 0.624936 0.828879 Br\n0.314418 0.375065 0.171121 Br\n0.381515 0.787238 0.033694 Br\n0.429042 0.046419 0.324235 Br\n0.070958 0.453581 0.824235 Br\n0.929042 0.546419 0.175765 Br\n0.814418 0.875065 0.328879 Br\n0.618485 0.212763 0.966306 Br\n0.570958 0.953581 0.675764 Br\n0.185582 0.124935 0.671121 Br\n0.881515 0.287237 0.466306 Br\n0.653530 0.549248 0.453589 N\n0.846470 0.950752 0.953589 N\n0.346470 0.450752 0.546411 N\n0.153530 0.049248 0.046411 N\n",
"nsites": 24,
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"elements": [
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"Br",
"N"
],
"chemical_system": "Al-Br-N-Se",
"density": 3.559508440951433,
"density_atomic": 0.03576018459866326,
"volume": 671.1374750816342,
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"formula_full": "Al4 Se4 Br12 N4",
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},
{
"id": "jvasp-96183",
"created_at": "2022-09-04T14:36:05.347792Z",
"updated_at": "2022-09-04T14:36:05.347822Z",
"structure_string": "K2 Zr2 Cu2 S6\n1.0\n3.758286 -0.000000 0.000000\n-1.879143 6.976026 -0.000000\n-0.000000 -0.000000 9.820820\nK Zr Cu S\n2 2 2 6\ndirect\n0.255366 0.510731 0.250000 K\n0.744636 0.489270 0.750000 K\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.535927 0.071852 0.250000 Cu\n0.464075 0.928148 0.750000 Cu\n0.935467 0.870932 0.250000 S\n0.064535 0.129068 0.750000 S\n0.376183 0.752365 0.552125 S\n0.376183 0.752365 0.947875 S\n0.623819 0.247636 0.052125 S\n0.623819 0.247636 0.447875 S\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.046605328997581796,
"volume": 257.4812850397997,
"volume_molar": 12.921571179794633,
"formula_full": "K2 Zr2 Cu2 S6",
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"spacegroup": 63
},
{
"id": "jvasp-62279",
"created_at": "2022-09-04T14:36:04.531871Z",
"updated_at": "2022-09-04T14:36:04.531898Z",
"structure_string": "P4 Au4 Cl4 F12\n1.0\n4.614935 -0.000000 0.000000\n-0.000000 5.400062 0.000000\n0.000000 0.000000 18.065201\nP Au Cl F\n4 4 4 12\ndirect\n0.493891 0.750000 0.352438 P\n0.993890 0.250000 0.147562 P\n0.506108 0.250000 0.647562 P\n0.006109 0.750000 0.852438 P\n0.349138 0.750000 0.468589 Au\n0.849137 0.250000 0.031411 Au\n0.650861 0.250000 0.531411 Au\n0.150862 0.750000 0.968589 Au\n0.872744 0.250000 0.417249 Cl\n0.372745 0.750000 0.082751 Cl\n0.127255 0.750000 0.582751 Cl\n0.627254 0.250000 0.917249 Cl\n0.384218 0.529100 0.303924 F\n0.820222 0.750000 0.329537 F\n0.320222 0.250000 0.170462 F\n0.179777 0.250000 0.670462 F\n0.679777 0.750000 0.829537 F\n0.384218 0.970899 0.303924 F\n0.884218 0.029100 0.196076 F\n0.615780 0.470899 0.696076 F\n0.115781 0.529100 0.803924 F\n0.615780 0.029100 0.696076 F\n0.115781 0.970899 0.803924 F\n0.884218 0.470899 0.196076 F\n",
"nsites": 24,
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],
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"density_atomic": 0.053309438602577024,
"volume": 450.2017021586083,
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},
{
"id": "jvasp-42744",
"created_at": "2022-09-04T14:36:04.547952Z",
"updated_at": "2022-09-04T14:36:04.547971Z",
"structure_string": "Li4 Mn4 B4 O12\n1.0\n5.197320 0.006479 0.015906\n2.585275 4.508717 -0.015906\n-0.183562 0.316396 10.342163\nLi Mn B O\n4 4 4 12\ndirect\n0.321393 0.652082 0.333174 Li\n0.347919 0.678609 0.833174 Li\n0.652499 0.337241 0.583298 Li\n0.662760 0.347502 0.083298 Li\n0.331098 0.000633 0.115810 Mn\n0.676209 0.007046 0.865644 Mn\n0.992955 0.323792 0.365644 Mn\n-0.000632 0.668903 0.615810 Mn\n0.657159 0.998316 0.374203 B\n0.997370 0.665504 0.124004 B\n0.001685 0.342842 0.874203 B\n0.334496 0.002631 0.624004 B\n0.751252 0.933017 0.084008 O\n0.066984 0.248749 0.584008 O\n0.255564 0.068629 0.902274 O\n0.031030 0.583908 0.834970 O\n0.581278 0.034231 0.652769 O\n0.272992 0.641396 0.138826 O\n0.358605 0.727009 0.638826 O\n0.628687 0.275131 0.389116 O\n0.724870 0.371315 0.889116 O\n0.416094 0.968971 0.334970 O\n0.965770 0.418723 0.152769 O\n0.931372 0.744437 0.402274 O\n",
"nsites": 24,
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],
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"volume": 242.22955844264914,
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"formula_full": "Li4 Mn4 B4 O12",
"formula_reduced": "LiMnBO3",
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"spacegroup": 9
},
{
"id": "jvasp-25786",
"created_at": "2022-09-04T14:38:16.844349Z",
"updated_at": "2022-09-04T14:38:16.844373Z",
"structure_string": "Na4 Sr4 B4 O12\n1.0\n0.000000 5.349423 0.025808\n9.292278 0.000000 0.000000\n0.000000 -1.110934 -5.951061\nNa Sr B O\n4 4 4 12\ndirect\n0.742585 0.758507 0.963884 Na\n0.257415 0.258507 0.536116 Na\n0.257415 0.241493 0.036116 Na\n0.742585 0.741494 0.463884 Na\n0.245881 0.585737 0.216406 Sr\n0.754118 0.085737 0.283594 Sr\n0.754119 0.414263 0.783594 Sr\n0.245882 0.914263 0.716406 Sr\n0.247169 0.580723 0.737991 B\n0.247168 0.919278 0.237991 B\n0.752832 0.080723 0.762009 B\n0.752831 0.419278 0.262009 B\n0.960595 0.157811 0.718322 O\n0.272874 0.060622 0.312223 O\n0.960595 0.342189 0.218322 O\n0.727127 0.939379 0.687776 O\n0.428426 0.855063 0.134055 O\n0.571573 0.355062 0.365945 O\n0.428427 0.644938 0.634055 O\n0.571574 0.144938 0.865944 O\n0.272874 0.439379 0.812223 O\n0.039405 0.657811 0.781677 O\n0.039405 0.842189 0.281677 O\n0.727126 0.560622 0.187777 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 295.5508594241989,
"volume_molar": 7.41603698829791,
"formula_full": "Na4 Sr4 B4 O12",
"formula_reduced": "NaSrBO3",
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"spacegroup": 14
}
]
}