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{
"id": "jvasp-106422",
"created_at": "2022-09-04T14:38:42.867529Z",
"updated_at": "2022-09-04T14:38:42.867553Z",
"structure_string": "K2 Cu1 Bi1 I6\n1.0\n7.206382 0.000000 4.160606\n2.402127 6.794242 4.160606\n-0.000000 -0.000000 8.321213\nK Cu Bi I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Bi\n0.739003 0.260997 0.260998 I\n0.260997 0.260997 0.739003 I\n0.260998 0.739002 0.739003 I\n0.260998 0.739002 0.260998 I\n0.739003 0.260997 0.739003 I\n0.739003 0.739002 0.260998 I\n",
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{
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"structure_string": "Na4 Ca2 P4 O14\n1.0\n5.422774 -0.002673 -0.001068\n0.133083 7.075323 0.056314\n0.131904 3.160811 8.324604\nNa Ca P O\n4 2 4 14\ndirect\n0.237637 0.868550 0.552900 Na\n0.726172 0.213821 0.013019 Na\n0.762361 0.131450 0.447099 Na\n0.273826 0.786179 0.986980 Na\n0.236588 0.246447 0.717784 Ca\n0.763410 0.753553 0.282214 Ca\n0.244194 0.119809 0.171462 P\n0.755804 0.880191 0.828537 P\n0.290070 0.429734 0.311869 P\n0.709928 0.570267 0.688130 P\n0.285055 0.131145 -0.001793 O\n0.273342 0.356922 0.155638 O\n0.982074 0.059768 0.233267 O\n0.843897 0.365589 0.748316 O\n0.565792 0.447175 0.337364 O\n0.834829 0.733143 0.545650 O\n0.714943 0.868855 0.001792 O\n0.017924 0.940232 0.766732 O\n0.726656 0.643078 0.844360 O\n0.156101 0.634411 0.251683 O\n0.447429 0.000074 0.286539 O\n0.552570 -0.000073 0.713460 O\n0.434206 0.552826 0.662634 O\n0.165169 0.266857 0.454349 O\n",
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{
"id": "jvasp-59828",
"created_at": "2022-09-04T14:38:35.943637Z",
"updated_at": "2022-09-04T14:38:35.943651Z",
"structure_string": "Zn4 Ni4 P8 O28\n1.0\n0.000000 6.996563 0.028727\n8.352937 0.000000 0.000000\n0.000000 -3.608204 -8.270894\nZn Ni P O\n4 4 8 28\ndirect\n0.699789 0.945419 0.822884 Zn\n0.300211 0.445418 0.677115 Zn\n0.699788 0.554582 0.322885 Zn\n0.300211 0.054582 0.177115 Zn\n0.228587 0.074786 0.610022 Ni\n0.771412 0.925214 0.389977 Ni\n0.771413 0.574786 0.889977 Ni\n0.228587 0.425214 0.110022 Ni\n0.942557 0.269070 0.761912 P\n0.472559 0.728401 0.532293 P\n0.942557 0.230930 0.261912 P\n0.472559 0.771599 0.032294 P\n0.057443 0.769070 0.738087 P\n0.527441 0.228401 0.967706 P\n0.057442 0.730930 0.238087 P\n0.527440 0.271599 0.467706 P\n0.898337 0.112877 0.825361 O\n0.118778 0.240132 0.201072 O\n0.521950 0.908930 0.155961 O\n0.369188 0.236084 0.046572 O\n0.630811 0.763916 0.953427 O\n0.478050 0.408930 0.344039 O\n0.521950 0.591071 0.655960 O\n0.898337 0.387123 0.325361 O\n0.881222 0.740132 0.298928 O\n0.553354 0.108988 0.398954 O\n0.019340 0.589989 0.119628 O\n0.446645 0.891012 0.601046 O\n0.744932 0.326132 0.603996 O\n0.980659 0.089989 0.380372 O\n0.881222 0.759868 0.798927 O\n0.980659 0.410011 0.880372 O\n0.019341 0.910011 0.619627 O\n0.369189 0.263916 0.546572 O\n0.478050 0.091071 0.844039 O\n0.446645 0.608988 0.101046 O\n0.630811 0.736084 0.453427 O\n0.255068 0.826132 0.896003 O\n0.553355 0.391012 0.898953 O\n0.101663 0.887124 0.174639 O\n0.101663 0.612877 0.674638 O\n0.744932 0.173869 0.103996 O\n0.118778 0.259868 0.701072 O\n0.255068 0.673869 0.396004 O\n",
"nsites": 44,
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],
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{
"id": "jvasp-112052",
"created_at": "2022-09-04T14:38:42.879035Z",
"updated_at": "2022-09-04T14:38:42.879051Z",
"structure_string": "H4 C12 S4 O4\n1.0\n3.641928 0.010535 -0.567295\n-1.092657 8.279635 -1.036364\n0.159934 0.148597 10.153734\nH C S O\n4 12 4 4\ndirect\n0.402189 0.541210 0.252872 H\n0.902161 0.041202 0.752892 H\n0.676215 0.740717 0.096667 H\n0.176252 0.240738 0.596718 H\n0.738217 0.702425 0.638882 C\n0.238255 0.202420 0.138900 C\n0.157111 0.212478 0.280108 C\n0.657079 0.712457 0.780090 C\n0.368655 0.345848 0.089348 C\n0.868643 0.845865 0.589350 C\n0.627495 0.530214 0.945651 C\n0.093372 0.112192 0.568491 C\n0.593345 0.612169 0.068453 C\n0.946129 0.005658 0.650546 C\n0.446135 0.505649 0.150525 C\n0.127543 0.030254 0.445685 C\n0.475002 0.326493 0.926487 S\n0.975019 0.826535 0.426494 S\n0.143520 0.024827 0.045061 S\n0.643467 0.524848 0.545018 S\n0.491543 0.811488 0.834114 O\n0.774520 0.581646 0.839223 O\n0.274623 0.081700 0.339273 O\n0.991514 0.311503 0.334109 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.07799974152145608,
"volume": 307.6933273349131,
"volume_molar": 7.7207188671816755,
"formula_full": "H4 C12 S4 O4",
"formula_reduced": "HC3SO",
"formula_anonymous": "ABCD3",
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"spacegroup": 1
},
{
"id": "jvasp-110967",
"created_at": "2022-09-04T14:38:48.685380Z",
"updated_at": "2022-09-04T14:38:48.685395Z",
"structure_string": "Tl2 Cu2 Sn1 Te4\n1.0\n6.810576 -0.031379 5.122545\n4.048096 5.482164 1.856029\n-0.004087 0.008157 6.978574\nTl Cu Sn Te\n2 2 1 4\ndirect\n0.499067 0.000933 0.000933 Tl\n0.999068 0.500933 0.500933 Tl\n0.515448 0.484553 0.703349 Cu\n0.296652 0.703349 0.484552 Cu\n0.990118 0.009882 0.009883 Sn\n0.930807 0.069193 0.440402 Te\n0.559599 0.440401 0.069193 Te\n0.431526 0.918279 0.568474 Te\n0.081721 0.568475 0.918279 Te\n",
"nsites": 9,
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],
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"density_atomic": 0.03440046230772456,
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"formula_full": "Tl2 Cu2 Sn1 Te4",
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"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-111859",
"created_at": "2022-09-04T14:38:42.151875Z",
"updated_at": "2022-09-04T14:38:42.151893Z",
"structure_string": "Lu3 Mg2 Ti1 S8\n1.0\n6.653428 0.000695 3.841269\n2.217445 6.158426 3.841352\n-0.000107 0.000046 7.682532\nLu Mg Ti S\n3 2 1 8\ndirect\n0.500001 0.500005 0.499993 Lu\n0.499999 0.499996 0.000000 Lu\n0.000000 0.499998 0.500003 Lu\n0.875698 0.872921 0.875692 Mg\n0.124304 0.127080 0.124308 Mg\n0.500003 -0.000001 0.500003 Ti\n0.735485 0.758694 0.735510 S\n0.264524 0.241298 0.729687 S\n0.255516 0.733398 0.255536 S\n0.729685 0.241270 0.264524 S\n0.744480 0.266602 0.744458 S\n0.270316 0.758732 0.735472 S\n0.264514 0.241300 0.264497 S\n0.735482 0.758704 0.270313 S\n",
"nsites": 14,
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"elements": [
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"volume": 314.7789209298851,
"volume_molar": 13.540306929433417,
"formula_full": "Lu3 Mg2 Ti1 S8",
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{
"id": "jvasp-116565",
"created_at": "2022-09-04T14:38:42.158129Z",
"updated_at": "2022-09-04T14:38:42.158162Z",
"structure_string": "Li3 Mg3 Al3 F18\n1.0\n8.355380 0.000000 0.000000\n-4.177691 7.235971 0.000000\n-0.000000 -0.000000 4.525287\nLi Mg Al F\n3 3 3 18\ndirect\n0.297321 0.297321 0.500000 Li\n0.000000 0.702679 0.500000 Li\n0.702679 -0.000000 0.500000 Li\n0.640081 0.640081 -0.000000 Mg\n0.000000 0.359919 -0.000000 Mg\n0.359919 -0.000000 -0.000000 Mg\n0.333333 0.666667 0.495330 Al\n0.666667 0.333333 0.504670 Al\n0.000000 0.000000 0.000000 Al\n0.575453 0.126268 0.734167 F\n0.760057 0.541194 0.277354 F\n0.541194 0.760057 0.722647 F\n0.239943 0.781138 0.722647 F\n0.218862 0.458806 0.722647 F\n0.873732 0.449185 0.734167 F\n0.550815 0.424547 0.734167 F\n0.126268 0.575453 0.265833 F\n0.904085 0.114344 0.778921 F\n0.449185 0.873731 0.265833 F\n0.210259 0.095915 0.778921 F\n0.781138 0.239943 0.277354 F\n0.885656 0.789741 0.778921 F\n0.789741 0.885655 0.221080 F\n0.114345 0.904085 0.221080 F\n0.095915 0.210259 0.221080 F\n0.424547 0.550815 0.265833 F\n0.458806 0.218862 0.277354 F\n",
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},
{
"id": "jvasp-118974",
"created_at": "2022-09-04T14:38:31.341473Z",
"updated_at": "2022-09-04T14:38:31.341493Z",
"structure_string": "Ca4 Fe2 Os2 O12\n1.0\n5.571793 0.000000 0.000000\n-0.000000 4.399933 3.082192\n-0.000000 -0.012842 9.363963\nCa Fe Os O\n4 2 2 12\ndirect\n0.442349 0.765272 0.749151 Ca\n0.057651 0.765272 0.249151 Ca\n0.557650 0.234728 0.250848 Ca\n0.942349 0.234728 0.750848 Ca\n0.000000 0.000000 0.500000 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.500000 0.500000 0.500000 Os\n0.000000 0.500000 -0.000000 Os\n0.972181 0.347468 0.247371 O\n0.527818 0.347468 0.747371 O\n0.205690 0.256875 0.549556 O\n0.294310 0.256875 0.049556 O\n0.794310 0.743124 0.450443 O\n0.800720 0.154675 0.048202 O\n0.199279 0.845325 0.951798 O\n0.300720 0.845324 0.451798 O\n0.472181 0.652532 0.252629 O\n0.699279 0.154676 0.548201 O\n0.705690 0.743125 0.950443 O\n0.027818 0.652532 0.752629 O\n",
"nsites": 20,
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},
{
"id": "jvasp-112763",
"created_at": "2022-09-04T14:38:42.189140Z",
"updated_at": "2022-09-04T14:38:42.189166Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.819639 0.000246 -0.390061\n-0.106164 5.706650 -0.764320\n-0.019924 0.003127 10.241615\nLi Mn Co O\n6 2 2 10\ndirect\n0.600016 0.300002 0.199994 Li\n0.600019 0.800001 0.199995 Li\n0.007424 0.510753 0.014628 Li\n0.192606 0.089252 0.385378 Li\n0.398706 0.696929 0.797425 Li\n0.801176 0.903045 0.602584 Li\n0.196781 0.602488 0.393609 Mn\n0.003184 0.997521 0.006389 Mn\n0.399914 0.200727 0.799785 Co\n0.800119 0.399272 0.600214 Co\n0.702088 0.827008 0.404201 O\n0.495675 0.228309 0.991327 O\n0.704338 0.371701 0.408674 O\n0.092259 0.048398 0.184531 O\n0.107734 0.551609 0.215471 O\n0.895456 0.423325 0.790868 O\n0.304589 0.176673 0.609132 O\n0.296972 0.625554 0.593938 O\n0.903060 0.974445 0.806064 O\n0.497916 0.772998 -0.004199 O\n",
"nsites": 20,
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],
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"density_atomic": 0.12139054926219457,
"volume": 164.75747182592843,
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"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 12
},
{
"id": "jvasp-112228",
"created_at": "2022-09-04T14:38:42.200195Z",
"updated_at": "2022-09-04T14:38:42.200228Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n5.151120 0.108020 0.995116\n0.838588 5.580411 2.409430\n0.234191 0.115353 6.130615\nSn H C F\n2 8 4 4\ndirect\n0.412881 0.342053 0.576878 Sn\n0.912882 0.823867 0.095064 Sn\n0.083147 0.393043 0.079799 H\n0.296203 0.775989 0.592060 H\n0.484300 0.593437 0.829953 H\n0.898101 0.568205 0.839214 H\n0.398135 0.086216 0.321201 H\n0.796265 0.839062 0.528967 H\n-0.015670 0.076975 0.346409 H\n0.583148 0.326829 0.146060 H\n0.315643 0.603916 0.747102 C\n0.063160 0.564042 0.923630 C\n0.563181 0.170640 0.317046 C\n0.815681 0.994116 0.356901 C\n0.209925 0.066813 0.856205 F\n0.543101 0.685810 0.229379 F\n0.709909 0.103250 0.819838 F\n0.043112 0.476381 0.438764 F\n",
"nsites": 18,
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"density_atomic": 0.10398825179470016,
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"formula_full": "Sn2 H8 C4 F4",
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{
"id": "jvasp-112535",
"created_at": "2022-09-04T14:38:42.106061Z",
"updated_at": "2022-09-04T14:38:42.106073Z",
"structure_string": "Rb4 S4 N2 O12\n1.0\n7.311946 0.099435 0.483811\n3.464633 6.439780 0.483811\n0.027724 0.016823 7.599310\nRb S N O\n4 4 2 12\ndirect\n0.294663 -0.009084 0.150538 Rb\n0.009084 0.705337 0.349462 Rb\n0.705337 0.009085 0.849462 Rb\n-0.009085 0.294663 0.650538 Rb\n0.778331 0.425681 0.142676 S\n0.574320 0.221669 0.357324 S\n0.221669 0.574319 0.857324 S\n0.425680 0.778331 0.642676 S\n0.562128 0.437872 0.250000 N\n0.437871 0.562128 0.750000 N\n0.631981 0.066610 0.222103 O\n0.933391 0.368020 0.277897 O\n0.637303 0.704783 0.567640 O\n0.295217 0.362696 0.932360 O\n0.362696 0.295218 0.432360 O\n0.848307 0.265770 0.010228 O\n0.265769 0.848307 0.510228 O\n0.151693 0.734230 -0.010228 O\n0.734230 0.151693 0.489772 O\n0.066609 0.631980 0.722103 O\n0.704782 0.637304 0.067640 O\n0.368019 0.933391 0.777897 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 355.0968049286206,
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"formula_full": "Rb4 S4 N2 O12",
"formula_reduced": "Rb2S2NO6",
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{
"id": "jvasp-112011",
"created_at": "2022-09-04T14:38:42.892285Z",
"updated_at": "2022-09-04T14:38:42.892309Z",
"structure_string": "Ti1 H20 C11 O4\n1.0\n4.777061 -0.167630 0.362164\n0.082657 6.972412 1.591519\n-0.233627 -0.546211 9.121700\nTi H C O\n1 20 11 4\ndirect\n0.028891 0.113594 0.112420 Ti\n0.862077 0.585591 0.517746 H\n0.036597 0.805426 0.322614 H\n0.084515 0.017480 0.401663 H\n0.093448 0.393087 -0.105184 H\n0.032145 0.187618 0.810657 H\n0.774309 0.431655 0.684962 H\n0.378061 0.913458 0.316096 H\n0.385527 0.288704 0.559468 H\n0.725427 0.260508 0.481989 H\n0.379307 0.241135 -0.139426 H\n0.250638 0.494243 0.342211 H\n0.439613 0.923812 0.705278 H\n0.723880 0.907836 0.577580 H\n0.340759 0.701651 0.534411 H\n0.330359 0.578883 0.717568 H\n0.495770 0.600682 0.946227 H\n0.816611 0.641233 0.028910 H\n0.953181 0.675608 0.774832 H\n0.930631 0.907462 0.811167 H\n0.593643 0.593670 0.306425 H\n0.658183 0.706650 0.954683 C\n0.804028 0.782429 0.801205 C\n0.471942 0.652910 0.627963 C\n0.604951 0.828304 0.674765 C\n0.473431 0.460539 0.341551 C\n0.530984 0.866593 0.022641 C\n0.685206 0.509779 0.584709 C\n0.538462 0.336503 0.226418 C\n0.153751 0.940377 0.311379 C\n0.155656 0.245381 -0.108484 C\n0.564859 0.366162 0.496660 C\n0.798643 0.299583 0.202971 O\n0.706005 -0.019707 0.070611 O\n0.272462 -0.108463 0.029709 O\n0.348493 0.274598 0.157005 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.4206790047649274,
"density_atomic": 0.11660398249246241,
"volume": 308.73731094327877,
"volume_molar": 5.164609845456425,
"formula_full": "Ti1 H20 C11 O4",
"formula_reduced": "TiH20C11O4",
"formula_anonymous": "AB4C11D20",
"energy_above_hull": 4.707666453703704,
"spacegroup": 1
}
]
}