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{
"id": "mp-1519843",
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"structure_string": "Na1 Nb1 Sn1 W1 O6\n1.0\n-0.000000 -4.045675 -4.045675\n4.045675 -0.000000 -4.045675\n4.045675 -4.045675 0.000000\nNa Nb Sn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Nb\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 W\n0.751009 0.248991 0.248991 O\n0.248991 0.751009 0.751009 O\n0.751009 0.248991 0.751009 O\n0.248991 0.751009 0.248991 O\n0.751009 0.751009 0.248991 O\n0.248991 0.248991 0.751009 O\n",
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{
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"formula_full": "Ba2 Gd2 Cu2 Te6",
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"updated_at": "2021-11-28T01:36:17.977000Z",
"spacegroup": 63
},
{
"id": "mp-8713",
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"structure_string": "K4 Mn2 S4\n1.0\n-3.151957 3.466816 6.360421\n3.151957 -3.466816 6.360421\n3.151957 3.466816 -6.360421\nK Mn S\n4 2 4\ndirect\n0.193861 0.352844 0.841017 K\n0.488173 0.147156 0.341017 K\n0.806139 0.647156 0.158983 K\n0.511827 0.852844 0.658983 K\n0.000000 0.250000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.705067 0.397822 0.307244 S\n0.909422 0.102178 0.807244 S\n0.294933 0.602178 0.692756 S\n0.090578 0.897822 0.192756 S\n",
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"formula_full": "K4 Mn2 S4",
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{
"id": "mp-1229313",
"created_at": "2022-09-04T14:43:39.829547Z",
"structure_string": "Ca2 Eu4 Ge8 O24\n1.0\n7.241741 -7.256230 0.000000\n7.241741 7.256230 0.000000\n0.000000 0.000000 5.188829\nCa Eu Ge O\n2 4 8 24\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.500000 Eu\n0.250000 0.250000 0.500000 Eu\n0.750000 0.750000 0.500000 Eu\n0.974645 0.251584 0.998153 Ge\n0.025355 0.748416 0.001847 Ge\n0.474645 0.751584 0.001847 Ge\n0.525355 0.248416 0.998153 Ge\n0.248416 0.525355 0.001847 Ge\n0.751584 0.474645 0.998153 Ge\n0.748416 0.025355 0.998153 Ge\n0.251584 0.974645 0.001847 Ge\n0.322515 0.061072 0.254300 O\n0.675480 0.556709 0.252025 O\n0.824520 0.943291 0.252025 O\n0.177485 0.438928 0.254300 O\n0.677485 0.938928 0.745700 O\n0.324520 0.443291 0.747975 O\n0.175480 0.056709 0.747975 O\n0.822515 0.561072 0.745700 O\n0.438928 0.177485 0.745700 O\n0.943291 0.824520 0.747975 O\n0.556709 0.675480 0.747975 O\n0.061072 0.322515 0.745700 O\n0.561072 0.822515 0.254300 O\n0.056709 0.175480 0.252025 O\n0.443291 0.324520 0.252025 O\n0.938928 0.677485 0.254300 O\n0.871246 0.371246 0.154045 O\n0.127585 0.872415 0.155179 O\n0.372415 0.627585 0.155179 O\n0.628754 0.128754 0.154045 O\n0.128754 0.628754 0.845955 O\n0.872415 0.127585 0.844821 O\n0.627585 0.372415 0.844821 O\n0.371246 0.871246 0.845955 O\n",
"nsites": 38,
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"elements": [
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"volume": 545.3224567138532,
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"formula_full": "Ca2 Eu4 Ge8 O24",
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"energy": -299.33769629,
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"updated_at": "2021-11-28T01:36:18.284000Z",
"spacegroup": 67
},
{
"id": "mp-757637",
"created_at": "2022-09-04T14:43:39.834686Z",
"structure_string": "Li14 V6 P16 O58\n1.0\n-9.851081 0.000000 0.000000\n4.917853 8.555254 0.000000\n-0.038256 -0.083864 -13.910596\nLi V P O\n14 6 16 58\ndirect\n0.776126 0.091200 0.063239 Li\n0.911872 0.228075 0.561805 Li\n0.312812 0.086514 0.559586 Li\n0.668881 0.331620 0.380669 Li\n0.669384 0.332258 0.883598 Li\n0.305386 0.220704 0.062738 Li\n0.906428 0.678368 0.065229 Li\n0.226126 0.323137 0.438610 Li\n0.774188 0.687174 0.558899 Li\n0.687011 0.778522 0.941540 Li\n0.325400 0.660957 0.117983 Li\n0.675173 0.904348 0.434668 Li\n0.095986 0.773155 0.435029 Li\n0.225673 0.911897 0.940337 Li\n0.430196 0.431986 0.249674 V\n0.565426 0.565824 0.749629 V\n0.005107 0.434756 0.754770 V\n0.000277 0.567228 0.249430 V\n0.569809 0.000582 0.249533 V\n0.431753 0.999642 0.746893 V\n0.769410 0.092783 0.842668 P\n0.911567 0.234375 0.345454 P\n0.323357 0.091795 0.342745 P\n0.665075 0.335374 0.122802 P\n0.669057 0.333967 0.626346 P\n0.322722 0.231373 0.842463 P\n0.232210 0.318654 0.658920 P\n0.909581 0.680062 0.841696 P\n0.088278 0.318558 0.157492 P\n0.766374 0.677392 0.343192 P\n0.677200 0.765404 0.156697 P\n0.336736 0.667711 0.376980 P\n0.334454 0.670080 0.873694 P\n0.680777 0.912574 0.658344 P\n0.086252 0.764261 0.657062 P\n0.233576 0.909367 0.156532 P\n0.756125 0.001266 0.568291 O\n0.754338 0.080138 0.344291 O\n0.990034 0.226725 0.074546 O\n0.914861 0.255156 0.840798 O\n0.625238 0.114013 0.824495 O\n0.667257 0.187420 0.158370 O\n0.490715 0.120291 0.329313 O\n0.250671 0.004494 0.067965 O\n0.337800 0.080550 0.836501 O\n0.816260 0.331523 0.667555 O\n0.880236 0.371130 0.328925 O\n0.514242 0.185849 0.662873 O\n0.653614 0.335884 0.014545 O\n0.670954 0.335152 0.518454 O\n0.514035 0.334941 0.166966 O\n0.884159 0.512897 0.825891 O\n0.811301 0.487364 0.159472 O\n0.328529 0.250828 0.343465 O\n0.215065 0.212108 0.750824 O\n0.244305 0.240954 0.568682 O\n0.250292 0.240337 0.933670 O\n0.489523 0.372576 0.822439 O\n0.670767 0.486538 0.665390 O\n0.250987 0.329273 0.157873 O\n0.624637 0.510306 0.327633 O\n0.918090 0.670417 0.345278 O\n0.010487 0.225501 0.256759 O\n0.003851 0.252066 0.436019 O\n0.997722 0.758062 0.567761 O\n0.084240 0.333275 0.661007 O\n0.381744 0.478616 0.676410 O\n0.746483 0.667882 0.841109 O\n0.336150 0.515690 0.329679 O\n0.509931 0.624252 0.171916 O\n0.753659 0.746539 0.067330 O\n0.748317 0.755244 0.432105 O\n0.780670 0.779655 0.249758 O\n0.665141 0.749441 0.659706 O\n0.185955 0.522204 0.829346 O\n0.116372 0.486617 0.169196 O\n0.484520 0.667847 0.835182 O\n0.332601 0.669443 0.981083 O\n0.335361 0.651200 0.483782 O\n0.488787 0.812814 0.338834 O\n0.096746 0.616751 0.673292 O\n0.189871 0.671189 0.337851 O\n0.670832 0.917045 0.154693 O\n0.787036 0.001305 0.750240 O\n0.752736 0.998641 0.930690 O\n0.519997 0.901906 0.677426 O\n0.331075 0.816606 0.834726 O\n0.371773 0.880175 0.171588 O\n0.079854 0.752593 0.155663 O\n0.000514 0.757182 0.931395 O\n0.998477 0.785938 0.750147 O\n0.249659 0.914770 0.658607 O\n0.242676 0.998147 0.431384 O\n0.220645 0.001461 0.249595 O\n",
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"elements": [
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"formula_full": "Li14 V6 P16 O58",
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{
"id": "mp-1226371",
"created_at": "2022-09-04T14:43:39.849475Z",
"structure_string": "Cr8 Se12\n1.0\n6.965393 0.000000 0.000000\n-2.035964 -7.001954 0.000000\n-2.113589 0.478568 -8.303459\nCr Se\n8 12\ndirect\n0.829373 0.328847 0.328978 Cr\n0.170627 0.671153 0.671022 Cr\n0.524730 0.747720 0.499237 Cr\n0.848268 0.073667 0.841864 Cr\n0.180855 0.404807 0.154547 Cr\n0.475270 0.252280 0.500763 Cr\n0.819145 0.595193 0.845453 Cr\n0.151732 0.926333 0.158136 Cr\n0.539381 0.020532 0.309442 Se\n0.876618 0.349176 0.641090 Se\n0.207946 0.683594 0.973737 Se\n0.460619 0.979468 0.690558 Se\n0.792054 0.316406 0.026263 Se\n0.123382 0.650824 0.358910 Se\n0.442342 0.489377 0.696114 Se\n0.777423 0.821594 0.031533 Se\n0.102533 0.149275 0.357287 Se\n0.557658 0.510623 0.303886 Se\n0.897467 0.850725 0.642713 Se\n0.222577 0.178406 0.968467 Se\n",
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"formula_full": "Cr8 Se12",
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{
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"structure_string": "Fe10 O5 F15\n1.0\n4.751847 0.000000 0.000000\n0.011697 5.662936 0.000000\n0.056195 2.449050 13.438773\nFe O F\n10 5 15\ndirect\n0.500299 0.499220 0.999135 Fe\n0.491190 0.696300 0.401901 Fe\n0.471876 0.094369 0.212225 Fe\n0.550693 0.287220 0.591884 Fe\n0.515374 0.908803 0.789940 Fe\n0.005473 0.197498 0.400070 Fe\n0.032341 0.395143 0.811058 Fe\n0.965769 0.599281 0.186308 Fe\n0.993915 0.806637 0.604005 Fe\n0.998179 0.000907 0.000352 Fe\n0.786092 0.701476 0.048665 O\n0.703656 0.392918 0.455529 O\n0.691210 0.995620 0.650925 O\n0.289521 0.996369 0.352318 O\n0.211779 0.297534 0.952784 O\n0.813411 0.261826 0.264022 F\n0.802479 0.069657 0.867811 F\n0.797559 0.479096 0.665021 F\n0.796221 0.887212 0.455709 F\n0.706739 0.190843 0.067495 F\n0.686489 0.563925 0.862672 F\n0.688436 0.760511 0.268185 F\n0.303118 0.241437 0.725008 F\n0.316936 0.435878 0.141016 F\n0.291564 0.808505 0.937667 F\n0.307430 0.622744 0.538192 F\n0.190184 0.929736 0.135382 F\n0.195655 0.146616 0.533774 F\n0.201002 0.507898 0.337731 F\n0.195411 0.724819 0.743218 F\n",
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"formula_full": "Fe10 O5 F15",
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{
"id": "mp-1214950",
"created_at": "2022-09-04T14:43:39.831600Z",
"structure_string": "Ba2 Na1 Ce2 Ti2 Fe1 Si8 H1 O27\n1.0\n4.967407 4.900220 -1.804100\n4.967407 -4.900220 -1.804100\n0.066024 0.000000 -11.877285\nBa Na Ce Ti Fe Si H O\n2 1 2 2 1 8 1 27\ndirect\n0.700100 0.812162 0.504501 Ba\n0.187838 0.299900 0.495499 Ba\n0.000569 0.999431 0.000000 Na\n0.508772 0.174334 0.962196 Ce\n0.825666 0.491228 0.037804 Ce\n0.635249 0.264169 0.628246 Ti\n0.735831 0.364751 0.371754 Ti\n0.327581 0.672419 0.000000 Fe\n0.858930 0.889680 0.794154 Si\n0.110320 0.141070 0.205846 Si\n0.905275 0.480808 0.742321 Si\n0.519192 0.094725 0.257679 Si\n0.302723 0.938555 0.746810 Si\n0.061445 0.697277 0.253190 Si\n0.476986 0.716135 0.223747 Si\n0.283865 0.523014 0.776253 Si\n0.143298 0.856702 0.500000 H\n0.426389 0.100782 0.635494 O\n0.899218 0.573611 0.364506 O\n0.708281 0.061715 0.759844 O\n0.938285 0.291719 0.240156 O\n0.816131 0.183869 0.500000 O\n0.834722 0.708438 0.736022 O\n0.291562 0.165278 0.263978 O\n0.154169 0.545684 0.905185 O\n0.454316 0.845831 0.094815 O\n0.529760 0.470240 0.000000 O\n0.078282 0.979191 0.730604 O\n0.020809 0.921718 0.269396 O\n0.385636 0.735434 0.704793 O\n0.264566 0.614364 0.295207 O\n0.564853 0.168683 0.366339 O\n0.831317 0.435147 0.633661 O\n0.524653 0.855666 0.305575 O\n0.144334 0.475347 0.694425 O\n0.822078 0.811203 0.938225 O\n0.188797 0.177922 0.061775 O\n0.553844 0.446156 0.500000 O\n0.843415 0.334723 0.874583 O\n0.665277 0.156585 0.125417 O\n0.455986 0.361554 0.776212 O\n0.638446 0.544014 0.223788 O\n0.316485 0.939255 0.880167 O\n0.060745 0.683515 0.119833 O\n",
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"formula_full": "Ba2 Na1 Ce2 Ti2 Fe1 Si8 H1 O27",
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