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{
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{
"id": "jvasp-57330",
"created_at": "2022-09-04T14:38:14.496447Z",
"updated_at": "2022-09-04T14:38:14.496466Z",
"structure_string": "Ni2 Bi2 As2 O10\n1.0\n5.254777 0.028328 -0.012453\n-0.660706 6.740117 0.013581\n-2.048550 -2.716409 5.956605\nNi Bi As O\n2 2 2 10\ndirect\n0.831612 0.363139 0.739934 Ni\n0.168388 0.636862 0.260068 Ni\n0.413071 0.233042 0.971591 Bi\n0.586929 0.766959 0.028410 Bi\n0.843734 0.812323 0.611803 As\n0.156266 0.187678 0.388198 As\n0.774163 0.499317 0.050383 O\n0.270744 0.355292 0.277437 O\n0.729256 0.644709 0.722564 O\n0.579131 0.777547 0.371370 O\n0.084016 0.916243 0.195520 O\n0.856022 0.235751 0.425193 O\n0.225838 0.500684 0.949618 O\n0.915985 0.083758 0.804481 O\n0.420870 0.222454 0.628631 O\n0.143979 0.764250 0.574808 O\n",
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{
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"structure_string": "Nb2 I10\n1.0\n7.042367 -0.006060 -0.111866\n-3.427144 6.361039 -2.485712\n0.002752 0.016537 10.384988\nNb I\n2 10\ndirect\n0.107488 0.223484 0.223814 Nb\n0.892513 0.776516 0.776186 Nb\n0.871803 0.389133 0.149625 I\n0.750593 0.809085 0.046210 I\n0.317908 0.004138 0.250256 I\n0.682093 0.995863 0.749744 I\n0.249408 0.190915 0.953790 I\n0.128198 0.610868 0.850376 I\n0.462962 0.593795 0.337694 I\n0.924063 0.187845 0.443354 I\n0.537039 0.406206 0.662306 I\n0.075938 0.812155 0.556646 I\n",
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"volume": 465.2960749597142,
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{
"id": "jvasp-12712",
"created_at": "2022-09-04T14:38:14.749412Z",
"updated_at": "2022-09-04T14:38:14.749437Z",
"structure_string": "Li2 V2 P2 O8 F2\n1.0\n5.174304 -0.020492 0.001662\n-0.740951 5.278286 0.009173\n-2.347359 -2.449414 6.431068\nLi V P O F\n2 2 2 8 2\ndirect\n0.264712 0.616831 0.190076 Li\n0.735287 0.383170 0.809923 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.320211 0.637742 0.763354 P\n0.679788 0.362260 0.236645 P\n0.313048 0.336805 0.659621 O\n0.686951 0.663197 0.340378 O\n0.370092 0.239610 0.078941 O\n0.754333 0.221741 0.395774 O\n0.629907 0.760392 0.921059 O\n0.245666 0.778261 0.604225 O\n0.120160 0.657367 0.886084 O\n0.879839 0.342635 0.113915 O\n0.134635 0.932841 0.266265 F\n0.865364 0.067161 0.733734 F\n",
"nsites": 16,
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"volume": 175.68449504019438,
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"formula_full": "Li2 V2 P2 O8 F2",
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"spacegroup": 2
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{
"id": "jvasp-35200",
"created_at": "2022-09-04T14:38:14.759817Z",
"updated_at": "2022-09-04T14:38:14.759845Z",
"structure_string": "Na2 Sr2 P6 O18\n1.0\n6.874642 0.000139 0.017779\n0.909408 7.108095 -0.007660\n1.307560 0.666686 7.583093\nNa Sr P O\n2 2 6 18\ndirect\n0.460077 0.371707 0.349058 Na\n0.539923 0.628293 0.650942 Na\n0.011629 0.729791 0.642420 Sr\n0.988371 0.270209 0.357580 Sr\n0.397779 0.881111 0.273610 P\n0.206133 0.662619 0.050791 P\n0.602221 0.118889 0.726390 P\n0.164011 0.209644 0.732633 P\n0.835989 0.790356 0.267366 P\n0.793867 0.337382 0.949208 P\n0.259028 0.652717 0.856093 O\n0.354155 0.733074 0.424453 O\n0.645845 0.266926 0.575547 O\n0.313175 0.831274 0.103309 O\n0.686825 0.168727 0.896691 O\n0.231128 0.489576 0.174653 O\n0.768872 0.510424 0.825347 O\n0.740972 0.347283 0.143907 O\n0.633020 0.854053 0.195171 O\n0.028700 0.255029 0.919119 O\n0.822675 0.616391 0.396633 O\n0.177325 0.383609 0.603366 O\n0.662182 0.914961 0.700874 O\n0.366980 0.145947 0.804828 O\n0.916231 0.946726 0.337913 O\n0.083769 0.053274 0.662087 O\n0.971300 0.744971 0.080881 O\n0.337818 0.085039 0.299126 O\n",
"nsites": 28,
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"formula_full": "Na2 Sr2 P6 O18",
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{
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"created_at": "2022-09-04T14:38:14.973830Z",
"updated_at": "2022-09-04T14:38:14.973854Z",
"structure_string": "Cu2 H4 S2 O10\n1.0\n5.026271 0.102636 0.021590\n0.067554 5.224414 -0.047086\n-2.424991 -2.662924 6.829475\nCu H S O\n2 4 2 10\ndirect\n0.499999 0.500000 0.499999 Cu\n0.000000 0.000000 0.000000 Cu\n0.809274 0.418556 0.790190 H\n0.190725 0.581444 0.209809 H\n0.010143 0.450860 0.675779 H\n0.989856 0.549140 0.324220 H\n0.386338 0.080907 0.761854 S\n0.613660 0.919093 0.238144 S\n0.271681 0.210790 0.617333 O\n0.728318 0.789211 0.382666 O\n0.334484 0.776543 0.675014 O\n0.665515 0.223457 0.324985 O\n0.737712 0.819540 0.077634 O\n0.300315 0.836870 0.151743 O\n0.262286 0.180460 0.922364 O\n0.145973 0.462838 0.276428 O\n0.699683 0.163131 0.848256 O\n0.854025 0.537163 0.723570 O\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.1005917264910728,
"volume": 178.94115776606583,
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"formula_full": "Cu2 H4 S2 O10",
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},
{
"id": "jvasp-57323",
"created_at": "2022-09-04T14:38:14.958350Z",
"updated_at": "2022-09-04T14:38:14.958377Z",
"structure_string": "Sr6 Li2 Cr2 N8 O1\n1.0\n6.162044 -0.003735 -0.005010\n2.331941 6.444382 -0.006377\n1.935512 0.363379 7.249626\nSr Li Cr N O\n6 2 2 8 1\ndirect\n0.199937 0.379369 0.300727 Sr\n0.293589 0.864710 0.071715 Sr\n0.700962 0.188691 0.464813 Sr\n0.299037 0.811308 0.535187 Sr\n0.706410 0.135289 0.928285 Sr\n0.800063 0.620630 0.699273 Sr\n0.226794 0.509965 0.908218 Li\n0.773206 0.490034 0.091782 Li\n0.212517 0.212877 0.750389 Cr\n0.787482 0.787122 0.249611 Cr\n0.014036 0.181167 0.634115 N\n0.532808 0.010096 0.264874 N\n0.985963 0.818832 0.365885 N\n0.713067 0.568446 0.356406 N\n0.923104 0.743807 0.016813 N\n0.286932 0.431553 0.643594 N\n0.467191 0.989903 0.735126 N\n0.076895 0.256192 0.983187 N\n0.500000 0.499999 -0.000000 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Cr-Li-N-O-Sr",
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"density_atomic": 0.06596707749527755,
"volume": 288.0224609216646,
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"formula_full": "Sr6 Li2 Cr2 N8 O1",
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{
"id": "jvasp-25668",
"created_at": "2022-09-04T14:38:15.320442Z",
"updated_at": "2022-09-04T14:38:15.320459Z",
"structure_string": "Tl4 In4 As8 O28\n1.0\n-7.902956 0.018936 -0.006348\n2.340456 8.342436 0.010934\n-0.009699 -0.250588 -10.567482\nTl In As O\n4 4 8 28\ndirect\n0.315597 0.943346 0.187657 Tl\n0.684404 0.056655 0.812343 Tl\n0.654253 0.539352 0.681530 Tl\n0.345747 0.460649 0.318470 Tl\n0.737215 0.261775 0.406515 In\n0.262785 0.738226 0.593486 In\n0.733531 0.772145 0.101307 In\n0.266470 0.227856 0.898693 In\n0.953288 0.203479 0.133184 As\n0.046713 0.796522 0.866816 As\n0.339386 0.145171 0.569357 As\n0.660615 0.854830 0.430643 As\n0.370155 0.667201 0.899296 As\n0.065759 0.327520 0.643946 As\n0.629846 0.332800 0.100705 As\n0.934241 0.672481 0.356054 As\n0.166842 0.262631 0.085030 O\n0.831544 0.029231 0.065394 O\n0.402193 0.482720 0.881393 O\n0.597808 0.517280 0.118607 O\n0.833158 0.737370 0.914970 O\n0.577022 0.219128 0.233207 O\n0.517165 0.218779 0.977680 O\n0.871107 0.818233 0.455657 O\n0.422979 0.780873 0.766794 O\n0.128893 0.181768 0.544343 O\n0.609946 0.837460 0.273215 O\n0.390054 0.162540 0.726786 O\n0.873251 0.348301 0.586283 O\n0.168456 0.970770 0.934606 O\n0.954155 0.222565 0.294482 O\n0.040900 0.251967 0.793117 O\n0.761642 0.507759 0.366641 O\n0.310142 0.961167 0.500353 O\n0.510520 0.710669 0.509518 O\n0.141592 0.645083 0.929144 O\n0.858408 0.354917 0.070856 O\n0.126749 0.651700 0.413717 O\n0.489480 0.289332 0.490483 O\n0.959101 0.748034 0.206883 O\n0.045845 0.777435 0.705518 O\n0.482836 0.781222 0.022321 O\n0.689858 0.038834 0.499647 O\n0.238358 0.492242 0.633360 O\n",
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"formula_full": "Tl4 In4 As8 O28",
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{
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"created_at": "2022-09-04T14:38:15.425856Z",
"updated_at": "2022-09-04T14:38:15.425885Z",
"structure_string": "K4 Sn4 O8\n1.0\n6.713895 -0.005146 0.016655\n-1.489395 6.381540 -0.025197\n-3.289666 -1.526019 6.481137\nK Sn O\n4 4 8\ndirect\n0.260278 0.976845 0.257408 K\n0.754308 0.546682 0.009781 K\n0.245486 0.458253 0.989677 K\n0.739526 0.028089 0.742067 K\n0.219456 0.911408 0.742091 Sn\n0.739280 0.511658 0.500578 Sn\n0.260504 0.493279 0.498881 Sn\n0.780336 0.093532 0.257374 Sn\n0.021768 0.701230 0.438911 O\n0.419888 0.701965 0.785736 O\n0.962990 0.716942 0.794922 O\n0.486904 0.677745 0.406997 O\n0.579905 0.302977 0.213724 O\n0.978022 0.303712 0.560551 O\n0.512879 0.327193 0.592459 O\n0.036796 0.287995 0.204536 O\n",
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{
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"created_at": "2022-09-04T14:38:15.487266Z",
"updated_at": "2022-09-04T14:38:15.487281Z",
"structure_string": "Li5 V2 Fe3 O10\n1.0\n4.955512 -0.019132 0.061825\n-0.854495 4.989562 -0.014160\n-2.363742 -2.051499 6.827190\nLi V Fe O\n5 2 3 10\ndirect\n0.194393 0.493117 0.409213 Li\n0.375800 0.486599 0.784624 Li\n0.000000 -0.000000 0.500000 Li\n0.624200 0.513401 0.215375 Li\n0.805607 0.506883 0.590787 Li\n0.573946 0.995353 0.696558 V\n0.426055 0.004646 0.303441 V\n0.202478 0.999475 0.893558 Fe\n0.797523 0.000524 0.106441 Fe\n0.000000 0.500000 -0.000000 Fe\n0.404935 0.765705 0.044375 O\n0.811592 0.780805 0.857976 O\n0.595066 0.234294 0.955624 O\n0.414103 0.236062 0.549650 O\n0.008414 0.769380 0.244827 O\n0.208144 0.758227 0.656479 O\n0.791857 0.241772 0.343520 O\n0.991587 0.230619 0.755172 O\n0.585898 0.763938 0.450349 O\n0.188408 0.219194 0.142023 O\n",
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],
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"formula_full": "Li5 V2 Fe3 O10",
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},
{
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"created_at": "2022-09-04T14:38:15.573419Z",
"updated_at": "2022-09-04T14:38:15.573446Z",
"structure_string": "Li2 V2 S6\n1.0\n5.739283 0.044539 -0.241962\n-2.874971 5.217238 -2.208901\n0.153461 0.062350 6.638028\nLi V S\n2 2 6\ndirect\n0.519092 0.707868 0.832216 Li\n0.480908 0.292132 0.167785 Li\n0.770520 0.065022 0.573065 V\n0.229480 0.934978 0.426936 V\n0.069293 0.434918 0.856825 S\n0.553071 0.957368 0.236868 S\n0.170400 0.250451 0.423168 S\n0.829600 0.749549 0.576833 S\n0.446929 0.042633 0.763133 S\n0.930706 0.565082 0.143176 S\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.04984392207285035,
"volume": 200.62626663656818,
"volume_molar": 12.081996178387053,
"formula_full": "Li2 V2 S6",
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"formula_anonymous": "ABC3",
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},
{
"id": "jvasp-25872",
"created_at": "2022-09-04T14:38:15.664449Z",
"updated_at": "2022-09-04T14:38:15.664471Z",
"structure_string": "Al2 S2 Cl6 O4\n1.0\n6.127764 0.082250 0.044033\n-2.417242 6.812268 -0.116792\n-2.086350 -1.370545 7.341605\nAl S Cl O\n2 2 6 4\ndirect\n0.720386 0.199516 0.844922 Al\n0.279614 0.800484 0.155079 Al\n0.376835 0.748238 0.760836 S\n0.623165 0.251761 0.239164 S\n0.900189 0.722811 0.088615 Cl\n0.063433 0.801359 0.618696 Cl\n0.099810 0.277188 0.911385 Cl\n0.444017 0.657290 0.346931 Cl\n0.936567 0.198640 0.381305 Cl\n0.555983 0.342709 0.653069 Cl\n0.581431 0.932478 0.758601 O\n0.633363 0.231057 0.046223 O\n0.366637 0.768943 0.953778 O\n0.418569 0.067522 0.241400 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.1303662341497955,
"density_atomic": 0.04549320343957384,
"volume": 307.7382760832713,
"volume_molar": 13.237451541522866,
"formula_full": "Al2 S2 Cl6 O4",
"formula_reduced": "AlSCl3O2",
"formula_anonymous": "ABC2D3",
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"spacegroup": 2
},
{
"id": "jvasp-31901",
"created_at": "2022-09-04T14:38:15.703760Z",
"updated_at": "2022-09-04T14:38:15.703801Z",
"structure_string": "Sb1 I3 Br2 Cl6\n1.0\n7.146852 -0.032621 0.857734\n1.059731 7.154389 0.286108\n-0.003664 0.053322 7.707742\nSb I Br Cl\n1 3 2 6\ndirect\n0.000000 0.500000 0.500000 Sb\n0.336375 0.771364 0.825302 I\n0.000000 0.000000 0.000000 I\n0.663625 0.228636 0.174697 I\n0.513408 0.747676 0.093491 Br\n0.486593 0.252324 0.906509 Br\n0.840421 0.218313 0.500056 Cl\n0.903117 0.526845 0.805713 Cl\n0.159579 0.781687 0.499943 Cl\n0.288695 0.298892 0.557616 Cl\n0.711305 0.701108 0.442384 Cl\n0.096884 0.473155 0.194286 Cl\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.6846031928329035,
"density_atomic": 0.030430922114089123,
"volume": 394.3357337319777,
"volume_molar": 19.789544126932082,
"formula_full": "Sb1 I3 Br2 Cl6",
"formula_reduced": "SbI3(BrCl3)2",
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"spacegroup": 2
}
]
}