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{
"id": "jvasp-113173",
"created_at": "2022-09-04T14:38:44.912687Z",
"updated_at": "2022-09-04T14:38:44.912707Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.250452 -0.080429 -0.000000\n0.748302 9.388261 -0.000001\n-0.000000 -0.000001 6.114365\nLi Mn P O\n4 4 4 16\ndirect\n0.169206 0.927938 0.640924 Li\n0.330792 0.572062 0.140924 Li\n0.669206 0.427938 0.859077 Li\n0.830792 0.072062 0.359076 Li\n0.222868 0.330518 0.609004 Mn\n0.277130 0.169482 0.109003 Mn\n0.722868 0.830518 0.890997 Mn\n0.777130 0.669482 0.390998 Mn\n0.260568 0.633432 0.651749 P\n0.239431 0.866568 0.151748 P\n0.760567 0.133432 0.848252 P\n0.739432 0.366568 0.348253 P\n0.485832 0.763560 0.165415 O\n0.492284 0.729192 0.646418 O\n0.507717 0.270808 0.353583 O\n0.785194 0.023355 0.660205 O\n0.261779 0.953305 0.938249 O\n0.214805 0.976644 0.339795 O\n0.285194 0.523355 0.839795 O\n0.992283 0.229192 0.853583 O\n0.985831 0.263560 0.334586 O\n0.014169 0.736440 0.665415 O\n0.714805 0.476644 0.160205 O\n0.761779 0.453305 0.561751 O\n0.738219 0.046695 0.061751 O\n0.007716 0.770808 0.146417 O\n0.238219 0.546695 0.438249 O\n0.514169 0.236440 0.834587 O\n",
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{
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"structure_string": "Zn1 H6 C5 O4\n1.0\n3.881581 -0.258476 -0.332909\n-1.450868 4.498845 -0.149969\n-0.396934 0.036899 8.252537\nZn H C O\n1 6 5 4\ndirect\n0.346420 0.918027 0.264549 Zn\n0.334931 0.537337 0.650463 H\n0.884621 0.523288 0.573829 H\n0.040895 0.083952 0.819466 H\n0.243745 0.624990 0.938874 H\n0.597290 0.087643 0.743864 H\n0.805756 0.628713 0.866918 H\n0.004043 0.161771 0.482120 C\n0.042497 0.383270 0.622742 C\n0.892889 0.232511 0.775004 C\n0.949449 0.475214 0.909947 C\n0.809396 0.365927 0.068539 C\n0.260105 0.235280 0.392572 O\n0.715821 0.914355 0.455749 O\n0.580404 0.091228 0.069359 O\n0.906223 0.550870 0.194809 O\n",
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"spacegroup": 1
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{
"id": "jvasp-116681",
"created_at": "2022-09-04T14:38:44.890941Z",
"updated_at": "2022-09-04T14:38:44.890962Z",
"structure_string": "Li1 V1 Fe4 O8\n1.0\n4.852332 0.086720 2.726726\n-3.245047 4.521842 0.101467\n-0.225106 0.003975 5.747107\nLi V Fe O\n1 1 4 8\ndirect\n0.749999 0.375001 0.875002 Li\n0.250000 0.375000 0.375001 V\n0.507981 0.738471 0.753548 Fe\n0.992017 0.011530 -0.003546 Fe\n0.249999 0.875000 0.375001 Fe\n0.749999 0.375000 0.375001 Fe\n0.263137 0.120636 0.616227 O\n0.720369 0.118878 0.160754 O\n0.725426 0.611704 0.142079 O\n0.246217 0.132496 0.142078 O\n0.236862 0.629364 0.133774 O\n0.779630 0.631123 0.589249 O\n0.774573 0.138297 0.607923 O\n0.253782 0.617504 0.607923 O\n",
"nsites": 14,
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{
"id": "jvasp-112114",
"created_at": "2022-09-04T14:38:44.900566Z",
"updated_at": "2022-09-04T14:38:44.900595Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.923157 -0.079124 -0.566920\n-1.117224 4.318933 -0.110185\n-0.102407 0.031104 11.937805\nCd H C O\n1 12 8 4\ndirect\n0.195883 0.654999 0.180508 Cd\n0.685705 0.803006 0.583438 H\n0.773121 0.026510 0.900337 H\n0.955094 0.420264 0.953679 H\n0.063915 0.944573 0.774283 H\n0.439330 0.943197 0.713101 H\n0.952514 0.366657 0.647929 H\n0.043221 0.806223 0.512746 H\n0.348644 0.503688 0.848258 H\n0.706150 0.506854 0.777569 H\n0.436754 0.889694 0.407342 H\n0.618742 0.283423 0.460708 H\n0.327944 0.365305 0.586753 H\n0.511604 0.173827 0.024979 C\n0.708088 0.239823 0.924953 C\n0.505686 0.354682 0.820742 C\n0.276327 0.094171 0.734880 C\n0.886171 0.955208 0.540274 C\n0.683768 0.070121 0.436074 C\n0.880216 0.136167 0.336040 C\n0.115520 0.215691 0.626147 C\n0.280611 0.913828 0.023328 O\n0.111199 0.396174 0.337694 O\n0.805436 0.925326 0.254109 O\n0.586342 0.384709 0.106892 O\n",
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{
"id": "jvasp-113175",
"created_at": "2022-09-04T14:38:44.935059Z",
"updated_at": "2022-09-04T14:38:44.935074Z",
"structure_string": "Li1 Co1 P2 O7\n1.0\n5.035098 0.030055 0.741480\n-1.238551 4.880482 0.741480\n0.002848 0.003684 4.388164\nLi Co P O\n1 1 2 7\ndirect\n0.690145 0.309854 0.500000 Li\n0.059535 0.940464 0.500000 Co\n0.613225 0.806953 0.091415 P\n0.193046 0.386775 0.908584 P\n0.004746 0.240342 0.224681 O\n0.063177 0.599286 0.757866 O\n0.289168 0.199133 0.691864 O\n0.400713 0.936822 0.242133 O\n0.481219 0.518781 0.000000 O\n0.759658 0.995252 0.775318 O\n0.800866 0.710832 0.308136 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 3.688325575804632,
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"formula_full": "Li1 Co1 P2 O7",
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"formula_anonymous": "ABC2D7",
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{
"id": "jvasp-116806",
"created_at": "2022-09-04T14:38:44.932045Z",
"updated_at": "2022-09-04T14:38:44.932069Z",
"structure_string": "Ba6 Fe4 Cl4 O10\n1.0\n8.217774 0.007783 -2.914144\n-4.117529 7.118985 -2.896014\n0.008255 -0.007803 8.718871\nBa Fe Cl O\n6 4 4 10\ndirect\n0.402349 0.250001 0.652349 Ba\n0.652348 0.402332 0.250005 Ba\n0.749988 0.847642 0.097646 Ba\n0.097665 0.750013 0.847670 Ba\n0.249998 0.652357 0.402357 Ba\n0.847660 0.097659 0.750005 Ba\n0.314007 0.499994 0.000003 Fe\n0.500005 0.000003 0.314005 Fe\n0.185992 0.185997 0.185998 Fe\n0.000006 0.314009 0.500002 Fe\n0.000006 0.885551 0.499992 Cl\n0.885553 0.500011 0.000005 Cl\n0.499994 -0.000015 0.885534 Cl\n0.614440 0.614452 0.614451 Cl\n0.524121 0.499980 0.000005 O\n0.500012 0.000020 0.524137 O\n-0.000003 0.524136 0.500019 O\n0.975871 0.975867 0.975871 O\n0.138299 0.250019 0.388295 O\n0.249969 0.388276 0.138275 O\n0.361729 0.750000 0.111710 O\n0.388266 0.138269 0.249976 O\n0.750000 0.111726 0.361699 O\n0.111722 0.361707 0.749996 O\n",
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{
"id": "jvasp-112135",
"created_at": "2022-09-04T14:38:45.026251Z",
"updated_at": "2022-09-04T14:38:45.026283Z",
"structure_string": "Zn1 H18 C11 O4\n1.0\n4.088383 0.144292 0.434496\n1.239432 4.274930 0.452984\n0.486638 0.221650 15.694326\nZn H C O\n1 18 11 4\ndirect\n0.074529 -0.008742 0.156887 Zn\n0.055169 0.762383 0.493711 H\n0.219304 0.282194 0.410305 H\n0.795853 0.217939 0.927851 H\n0.721958 0.241255 0.725446 H\n0.122654 0.164908 0.765685 H\n0.991134 0.245853 0.568868 H\n0.404041 0.155373 0.603551 H\n0.476575 0.654973 0.523904 H\n0.418531 0.268506 0.879103 H\n0.179630 0.827324 0.931004 H\n0.544311 0.751209 0.985025 H\n0.503542 0.760761 0.791894 H\n0.898185 0.683052 0.834517 H\n0.794478 0.746275 0.644825 H\n0.203603 0.654076 0.681357 H\n0.287022 0.816856 0.342807 H\n0.727021 0.668614 0.361348 H\n0.645137 0.174855 0.438082 H\n0.199020 0.507603 0.042271 C\n0.378550 0.633988 0.962121 C\n0.583053 0.396958 0.897349 C\n0.720737 0.566878 0.816668 C\n0.899436 0.357428 0.743361 C\n0.415930 0.379275 0.426477 C\n0.176854 0.354186 0.586118 C\n0.280872 0.556158 0.507798 C\n0.504001 0.598822 0.349867 C\n0.590565 0.449855 0.264873 C\n0.017897 0.546103 0.663939 C\n0.289973 0.208173 0.060551 O\n0.832368 0.180851 0.262180 O\n0.430333 0.583234 0.200735 O\n0.962252 0.701600 0.087329 O\n",
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{
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"created_at": "2022-09-04T14:38:45.080857Z",
"updated_at": "2022-09-04T14:38:45.080881Z",
"structure_string": "K8 La1 P4 Se16\n1.0\n9.251756 0.037344 -7.133460\n-1.809546 8.200549 -8.121525\n0.072409 -0.037344 11.682294\nK La P Se\n8 1 4 16\ndirect\n0.839508 0.201361 0.872639 K\n0.671277 0.798639 0.638147 K\n0.160492 0.033132 0.361853 K\n0.328722 0.966868 0.127361 K\n0.746354 0.746354 0.000000 K\n0.253646 0.253646 0.000000 K\n0.788077 0.288077 0.500000 K\n0.211923 0.711923 0.500000 K\n0.500000 0.500000 0.000000 La\n0.872395 0.834902 0.452206 P\n0.617304 0.165098 0.037492 P\n0.382696 0.420189 0.547794 P\n0.127605 0.579812 0.962508 P\n-0.002188 0.720522 0.875814 Se\n0.011572 0.520666 0.017629 Se\n0.496962 0.479334 0.490906 Se\n0.844708 0.121998 0.124186 Se\n0.002187 0.878002 0.722709 Se\n0.155292 0.279479 0.277291 Se\n0.645395 0.876988 0.378838 Se\n0.615740 0.427847 0.258860 Se\n0.354605 0.733443 0.231593 Se\n0.498151 0.266557 0.621162 Se\n0.384260 0.643118 0.812106 Se\n0.168987 0.356882 0.741141 Se\n0.503038 -0.006055 0.982371 Se\n0.831013 0.572153 0.187894 Se\n0.501849 0.123012 0.768407 Se\n0.988429 0.006055 0.509094 Se\n",
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"structure_string": "Zr1 H6 C5 O4\n1.0\n3.520952 0.004774 0.491856\n1.432447 4.016363 0.760063\n-0.071228 0.021684 8.627480\nZr H C O\n1 6 5 4\ndirect\n0.119432 0.116823 0.331600 Zr\n0.633350 0.958608 0.880670 H\n0.047351 0.081037 0.812032 H\n0.693146 0.855240 0.639578 H\n0.970020 0.437670 0.621486 H\n0.183187 0.486649 0.793900 H\n0.437194 0.670109 0.882483 H\n0.477909 0.642689 0.483329 C\n0.662685 0.612999 0.637424 C\n0.828885 0.144109 0.047912 C\n0.482031 0.493475 0.800291 C\n0.755565 0.157769 0.878913 C\n0.734865 0.746382 0.349089 O\n0.498560 0.317387 0.457249 O\n0.167277 0.955145 0.098148 O\n0.571867 0.317960 0.146568 O\n",
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"updated_at": "2022-09-04T14:38:44.932868Z",
"structure_string": "La2 Fe4 Pb2 O12\n1.0\n5.486014 -0.000000 0.000000\n0.000000 5.453506 0.000000\n-0.000000 -0.000000 7.687373\nLa Fe Pb O\n2 4 2 12\ndirect\n0.998925 0.749961 0.500000 La\n0.498925 0.250040 -0.000000 La\n0.000049 0.250010 0.749921 Fe\n0.500049 0.749991 0.249921 Fe\n0.000049 0.250010 0.250079 Fe\n0.500049 0.749991 0.750079 Fe\n0.501086 0.249938 0.500000 Pb\n0.001086 0.750062 -0.000000 Pb\n0.031345 0.250002 0.500000 O\n0.457562 0.750003 0.500000 O\n0.252655 0.497315 0.769058 O\n0.252836 0.002863 0.230919 O\n0.752836 -0.002863 0.269081 O\n0.252655 0.497315 0.230942 O\n0.752836 -0.002863 0.730919 O\n0.752654 0.502685 0.269058 O\n0.531345 0.749999 -0.000000 O\n0.252836 0.002863 0.769081 O\n0.752654 0.502685 0.730942 O\n0.957561 0.249998 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:44.936515Z",
"updated_at": "2022-09-04T14:38:44.936542Z",
"structure_string": "Pr6 Mg1 Ge2 S14\n1.0\n10.282873 0.000000 0.000000\n-5.141436 8.905229 0.000000\n-0.000000 -0.000000 5.808784\nPr Mg Ge S\n6 1 2 14\ndirect\n0.230275 0.357765 0.241938 Pr\n0.127490 0.769725 0.241938 Pr\n0.642234 0.872510 0.241938 Pr\n0.770955 0.642678 0.750492 Pr\n0.871722 0.229044 0.750492 Pr\n0.357322 0.128278 0.750492 Pr\n0.000000 0.000000 0.481252 Mg\n0.333333 0.666667 0.822349 Ge\n0.666666 0.333333 0.332369 Ge\n0.583731 0.103493 0.484019 S\n0.104063 0.519397 0.977062 S\n0.480603 0.584666 0.977062 S\n0.415334 0.895936 0.977062 S\n0.666666 0.333333 0.953558 S\n0.333333 0.666667 0.444498 S\n0.839872 0.752314 0.240593 S\n0.752333 0.910028 0.718781 S\n0.089972 0.842306 0.718781 S\n0.519761 0.416268 0.484019 S\n0.247686 0.087560 0.240593 S\n0.912440 0.160127 0.240593 S\n0.157694 0.247666 0.718781 S\n0.896506 0.480239 0.484019 S\n",
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{
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"created_at": "2022-09-04T14:38:44.967265Z",
"updated_at": "2022-09-04T14:38:44.967292Z",
"structure_string": "Zn2 Si4 Sn2 O12\n1.0\n6.627786 0.093817 1.602487\n0.173352 6.626183 1.602487\n-0.187077 -0.184846 5.381717\nZn Si Sn O\n2 4 2 12\ndirect\n0.602398 0.397602 0.250001 Zn\n0.397602 0.602397 0.750001 Zn\n0.871317 0.690901 0.776314 Si\n0.309099 0.128683 0.723689 Si\n0.690901 0.871317 0.276313 Si\n0.128683 0.309099 0.223688 Si\n0.786358 0.213641 0.750001 Sn\n0.213641 0.786358 0.250001 Sn\n0.898943 0.390137 0.307905 O\n0.609863 0.101057 0.192097 O\n0.522078 0.699240 0.358545 O\n0.300759 0.477922 0.141456 O\n0.477922 0.300759 0.641457 O\n0.149893 0.187374 0.981352 O\n0.850107 0.812626 0.018651 O\n0.187374 0.149893 0.481351 O\n0.101057 0.609862 0.692097 O\n0.812626 0.850106 0.518651 O\n0.699241 0.522077 0.858546 O\n0.390137 0.898942 0.807905 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zn",
"Si",
"Sn",
"O"
],
"chemical_system": "O-Si-Sn-Zn",
"density": 4.650931134056854,
"density_atomic": 0.08328782241576219,
"volume": 240.13114306389897,
"volume_molar": 7.230517721952486,
"formula_full": "Zn2 Si4 Sn2 O12",
"formula_reduced": "ZnSi2SnO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.1118670300000004,
"spacegroup": 15
}
]
}