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{
"id": "mp-24164",
"created_at": "2022-09-04T14:46:38.971228Z",
"structure_string": "Cu2 H4 Se4 O12\n1.0\n7.423306 0.000000 0.000000\n0.000000 5.843633 0.000000\n0.000000 5.483431 6.502747\nCu H Se O\n2 4 4 12\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.401871 0.936148 0.162338 H\n0.901871 0.063852 0.337662 H\n0.098129 0.936148 0.662338 H\n0.598129 0.063852 0.837662 H\n0.335137 0.361460 0.715906 Se\n0.835137 0.638540 0.784094 Se\n0.164863 0.361460 0.215906 Se\n0.664863 0.638540 0.284094 Se\n0.763004 0.915378 0.533939 O\n0.236996 0.084622 0.466061 O\n0.263004 0.084622 0.966061 O\n0.546557 0.417204 0.255230 O\n0.736996 0.915378 0.033939 O\n0.046557 0.582796 0.244770 O\n0.453443 0.582796 0.744770 O\n0.953443 0.417204 0.755230 O\n0.482713 0.842452 0.286917 O\n0.982713 0.157548 0.213083 O\n0.517287 0.157548 0.713083 O\n0.017287 0.842452 0.786917 O\n",
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"formula_full": "Cu2 H4 Se4 O12",
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"spacegroup": 14
},
{
"id": "mp-755319",
"created_at": "2022-09-04T14:47:05.932677Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n2.078991 2.716146 -3.999779\n1.965514 -7.769593 -4.056874\n-6.019550 -0.045734 0.033683\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.409154 0.034834 0.676122 Li\n0.090804 0.465253 0.323945 Li\n0.903203 0.532217 0.671151 Li\n0.596637 0.967819 0.328537 Li\n0.044973 0.795157 0.235815 Mn\n0.455185 0.704721 0.764248 Mn\n0.953057 0.211060 0.765882 Fe\n0.545532 0.288556 0.233223 Fe\n0.441038 0.364590 0.740861 B\n0.059061 0.135462 0.259429 B\n0.945735 0.869208 0.737669 B\n0.554563 0.630745 0.262402 B\n0.371606 0.242987 0.825968 O\n0.128471 0.256955 0.173955 O\n0.271851 0.480777 0.701709 O\n0.228057 0.019199 0.298330 O\n0.173856 0.865924 0.675724 O\n0.326405 0.634030 0.324368 O\n0.675342 0.363237 0.686190 O\n0.824988 0.137140 0.314359 O\n0.879605 0.746926 0.824075 O\n0.620467 0.753143 0.175982 O\n0.779925 0.987272 0.704995 O\n0.720487 0.512790 0.295061 O\n",
"nsites": 24,
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"elements": [
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"Mn",
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"B",
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],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1848454740696774,
"density_atomic": 0.09499413094604751,
"volume": 252.64718736814325,
"volume_molar": 6.33948718728772,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -187.02948339,
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:37:48.654000Z",
"spacegroup": 2
},
{
"id": "mp-1078696",
"created_at": "2022-09-04T14:47:00.224515Z",
"structure_string": "Pb4 S4\n1.0\n4.124529 0.000000 0.000000\n0.000000 6.036538 0.000000\n0.000000 1.231351 9.834828\nPb S\n4 4\ndirect\n0.750000 0.759380 0.400536 Pb\n0.250000 0.240620 0.599464 Pb\n0.750000 0.223688 0.092556 Pb\n0.250000 0.776312 0.907444 Pb\n0.750000 0.730270 0.098540 S\n0.250000 0.269730 0.901460 S\n0.250000 0.049115 0.340894 S\n0.750000 0.950885 0.659106 S\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.490216639031639,
"density_atomic": 0.03267088640348533,
"volume": 244.8663284246417,
"volume_molar": 18.432743714469765,
"formula_full": "Pb4 S4",
"formula_reduced": "PbS",
"formula_anonymous": "AB",
"energy": -37.0112245,
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"band_gap": 0.7479999999999998,
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"updated_at": "2021-11-28T01:37:48.655000Z",
"spacegroup": 11
},
{
"id": "mp-780774",
"created_at": "2022-09-04T14:47:00.051852Z",
"structure_string": "Li18 Mn4 C16 O48\n1.0\n0.189614 0.033720 -8.376994\n-0.068562 9.624188 0.020229\n11.243946 0.035769 0.046094\nLi Mn C O\n18 4 16 48\ndirect\n0.432220 0.635623 0.065195 Li\n0.938814 0.864120 0.068036 Li\n0.440071 0.153353 0.153801 Li\n0.932509 0.349148 0.145927 Li\n0.301917 0.901684 0.231117 Li\n0.800996 0.602338 0.222167 Li\n0.466445 0.664630 0.341025 Li\n0.975997 0.825915 0.355604 Li\n0.927956 0.427614 0.443026 Li\n0.568091 0.917651 0.581658 Li\n0.529121 0.325917 0.650427 Li\n0.044681 0.161751 0.667298 Li\n0.201266 0.401160 0.772028 Li\n0.707787 0.101386 0.775253 Li\n0.063570 0.639023 0.861989 Li\n0.571071 0.865505 0.869240 Li\n0.067143 0.134053 0.935212 Li\n0.558758 0.365098 0.932560 Li\n0.221072 0.884277 0.725098 Mn\n0.729645 0.596980 0.726583 Mn\n0.272534 0.395388 0.276730 Mn\n0.772031 0.091433 0.277044 Mn\n0.242765 0.385165 0.028175 C\n0.736958 0.111142 0.029040 C\n0.134806 0.638568 0.208522 C\n0.637898 0.860251 0.208472 C\n0.115929 0.140345 0.282705 C\n0.621310 0.364649 0.288090 C\n0.257298 0.851376 0.481270 C\n0.759288 0.654199 0.488918 C\n0.242468 0.355412 0.524504 C\n0.737084 0.152229 0.509255 C\n0.386798 0.642150 0.719928 C\n0.880055 0.860199 0.715041 C\n0.372402 0.135473 0.794529 C\n0.866445 0.359185 0.795642 C\n0.249461 0.883811 0.975158 C\n0.753556 0.613163 0.975707 C\n0.881145 0.675900 0.003695 O\n0.185223 0.985755 0.031070 O\n0.692586 0.509888 0.030777 O\n0.335566 0.340928 0.118992 O\n0.832795 0.150964 0.120207 O\n0.102741 0.768450 0.199363 O\n0.599854 0.733116 0.197035 O\n0.032866 0.540602 0.202464 O\n0.543174 0.964169 0.203779 O\n0.285263 0.601648 0.226754 O\n0.789495 0.893559 0.229393 O\n0.081739 0.270657 0.266941 O\n0.593283 0.231302 0.279398 O\n0.258331 0.097281 0.276955 O\n0.761445 0.412832 0.277683 O\n0.998888 0.053646 0.306544 O\n0.499637 0.447384 0.307901 O\n0.356241 0.832975 0.395053 O\n0.847924 0.653328 0.395157 O\n0.188043 0.430490 0.430813 O\n0.711238 0.044701 0.434204 O\n0.117859 0.802942 0.487854 O\n0.839985 0.242227 0.477863 O\n0.385523 0.317632 0.523664 O\n0.646975 0.738605 0.511358 O\n0.309452 0.930095 0.573475 O\n0.789052 0.551141 0.567538 O\n0.138141 0.330998 0.606833 O\n0.656441 0.151447 0.606291 O\n0.501542 0.554561 0.699290 O\n0.999590 0.946010 0.697394 O\n0.738346 0.905930 0.721004 O\n0.421090 0.774090 0.734860 O\n0.242542 0.602543 0.724176 O\n0.912774 0.728777 0.726483 O\n0.715969 0.395183 0.774715 O\n0.224309 0.088782 0.776417 O\n0.391658 0.267408 0.802742 O\n0.482435 0.045779 0.801932 O\n0.966088 0.458528 0.803708 O\n0.900488 0.229628 0.804632 O\n0.163733 0.831209 0.883337 O\n0.669635 0.661643 0.881658 O\n0.293130 0.492122 0.971808 O\n0.780645 0.001823 0.972211 O\n0.118009 0.316490 0.003920 O\n0.381117 0.826222 0.000699 O\n0.616469 0.185960 0.006528 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
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"Mn",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O",
"density": 2.38989619830407,
"density_atomic": 0.09485792061642652,
"volume": 906.6190724099365,
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"formula_full": "Li18 Mn4 C16 O48",
"formula_reduced": "Li9Mn2(CO3)8",
"formula_anonymous": "A2B8C9D24",
"energy": -630.33370011,
"energy_per_atom": -7.329461629186047,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:48.665000Z",
"spacegroup": 1
},
{
"id": "mp-1233116",
"created_at": "2022-09-04T14:46:42.715017Z",
"structure_string": "Sr4 Sm2 Mg1 Ta2 O12\n1.0\n4.964237 0.058951 -3.526693\n0.066205 6.325650 -0.010911\n4.790371 0.044417 6.912474\nSr Sm Mg Ta O\n4 2 1 2 12\ndirect\n0.000164 0.474132 0.234478 Sr\n0.996367 0.609085 0.738520 Sr\n0.500446 0.905752 0.258090 Sr\n0.457232 0.901843 0.718477 Sr\n0.995027 0.983128 0.461777 Sm\n0.479010 0.438746 0.005778 Sm\n0.855461 0.169722 0.793044 Mg\n0.015660 0.968534 0.064356 Ta\n0.494967 0.459370 0.498050 Ta\n0.845697 0.115487 0.227919 O\n0.085801 0.983867 0.725145 O\n0.575873 0.508730 0.270304 O\n0.415554 0.497910 0.731634 O\n0.222379 0.720347 0.024067 O\n0.829269 0.398238 0.942989 O\n0.317271 0.218866 0.451879 O\n0.717648 0.746326 0.523573 O\n0.258233 0.164649 0.083986 O\n0.748574 0.913999 0.938170 O\n0.254578 0.687013 0.465337 O\n0.757703 0.280089 0.576803 O\n",
"nsites": 21,
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"elements": [
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"Mg",
"Ta",
"O"
],
"chemical_system": "Mg-O-Sm-Sr-Ta",
"density": 6.302847306349132,
"density_atomic": 0.06483597549473942,
"volume": 323.89425530743915,
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"formula_full": "Sr4 Sm2 Mg1 Ta2 O12",
"formula_reduced": "Sr4Sm2MgTa2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -167.73517252,
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"spacegroup": 1
},
{
"id": "mp-1232332",
"created_at": "2022-09-04T14:46:56.226959Z",
"structure_string": "Zn1 Cu2 Si1 Se4\n1.0\n-2.809656 2.809656 5.555005\n2.809656 -2.809656 5.555005\n2.809656 2.809656 -5.555005\nZn Cu Si Se\n1 2 1 4\ndirect\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Si\n0.142865 0.133657 0.518135 Se\n0.615522 0.624730 0.481865 Se\n0.866343 0.384478 0.009208 Se\n0.375270 0.857135 0.990792 Se\n",
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"density": 5.078185669069057,
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"formula_full": "Zn1 Cu2 Si1 Se4",
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},
{
"id": "mp-1191664",
"created_at": "2022-09-04T14:46:41.431876Z",
"structure_string": "Ta20 Ni4\n1.0\n0.000000 5.945426 5.945426\n5.945426 0.000000 5.945426\n5.945426 5.945426 0.000000\nTa Ni\n20 4\ndirect\n0.758853 0.413716 0.413716 Ta\n0.413716 0.758853 0.413716 Ta\n0.413716 0.413716 0.758853 Ta\n0.413716 0.413716 0.413716 Ta\n0.491147 0.836284 0.836284 Ta\n0.836284 0.491147 0.836284 Ta\n0.836284 0.836284 0.491147 Ta\n0.836284 0.836284 0.836284 Ta\n0.813216 0.813216 0.186784 Ta\n0.186784 0.186784 0.813216 Ta\n0.813216 0.186784 0.813216 Ta\n0.186784 0.813216 0.186784 Ta\n0.186784 0.813216 0.813216 Ta\n0.813216 0.186784 0.186784 Ta\n0.436784 0.436784 0.063216 Ta\n0.063216 0.063216 0.436784 Ta\n0.436784 0.063216 0.436784 Ta\n0.063216 0.436784 0.063216 Ta\n0.063216 0.436784 0.436784 Ta\n0.436784 0.063216 0.063216 Ta\n0.125000 0.625000 0.625000 Ni\n0.625000 0.125000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.625000 0.625000 0.625000 Ni\n",
"nsites": 24,
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"updated_at": "2021-11-28T01:37:48.678000Z",
"spacegroup": 227
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{
"id": "mp-1070375",
"created_at": "2022-09-04T14:46:57.349817Z",
"structure_string": "Cs1 Sn1 Cl3\n1.0\n5.624882 0.000000 0.000000\n0.000000 5.624882 0.000000\n0.000000 0.000000 5.624882\nCs Sn Cl\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n",
"nsites": 5,
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"elements": [
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],
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"density": 3.340110862276889,
"density_atomic": 0.028095046541486975,
"volume": 177.9673150787159,
"volume_molar": 21.434884441665954,
"formula_full": "Cs1 Sn1 Cl3",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:48.679000Z",
"spacegroup": 221
},
{
"id": "mp-866664",
"created_at": "2022-09-04T14:46:56.392653Z",
"structure_string": "K8 Zr6 B1 Br20\n1.0\n0.000000 8.261195 8.261195\n8.261195 0.000000 8.261195\n8.261195 8.261195 0.000000\nK Zr B Br\n8 6 1 20\ndirect\n0.080904 0.639699 0.639699 K\n0.639699 0.080904 0.639699 K\n0.639699 0.639699 0.080904 K\n0.639699 0.639699 0.639699 K\n0.360301 0.919096 0.360301 K\n0.919096 0.360301 0.360301 K\n0.360301 0.360301 0.919096 K\n0.360301 0.360301 0.360301 K\n0.859029 0.859029 0.140971 Zr\n0.859029 0.140971 0.859029 Zr\n0.140971 0.140971 0.859029 Zr\n0.140971 0.859029 0.140971 Zr\n0.140971 0.859029 0.859029 Zr\n0.859029 0.140971 0.140971 Zr\n0.000000 0.000000 0.000000 B\n0.670888 0.329112 0.000000 Br\n0.000000 0.670888 0.000000 Br\n0.000000 0.000000 0.670888 Br\n0.670888 0.000000 0.329112 Br\n0.329112 0.670888 0.000000 Br\n0.329112 0.000000 0.670888 Br\n0.000000 0.000000 0.329112 Br\n0.000000 0.329112 0.000000 Br\n0.000000 0.670888 0.329112 Br\n0.670888 0.000000 0.000000 Br\n0.000000 0.329112 0.670888 Br\n0.329112 0.000000 0.000000 Br\n0.682459 0.682459 0.317541 Br\n0.682459 0.317541 0.682459 Br\n0.317541 0.317541 0.682459 Br\n0.317541 0.682459 0.317541 Br\n0.317541 0.682459 0.682459 Br\n0.682459 0.317541 0.317541 Br\n0.750000 0.750000 0.750000 Br\n0.250000 0.250000 0.250000 Br\n",
"nsites": 35,
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"elements": [
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],
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"formula_full": "K8 Zr6 B1 Br20",
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