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{
"id": "mp-1105536",
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"structure_string": "Ba2 U4 Te10\n1.0\n-4.153947 4.153947 7.578601\n4.153947 -4.153947 7.578601\n4.153947 4.153947 -7.578601\nBa U Te\n2 4 10\ndirect\n0.750000 0.750000 0.000000 Ba\n0.250000 0.250000 0.000000 Ba\n0.650942 0.150942 0.801884 U\n0.349058 0.849058 0.198116 U\n0.150942 0.349058 0.500000 U\n0.849058 0.650942 0.500000 U\n0.016258 0.516258 0.799386 Te\n0.716872 0.216872 0.200614 Te\n0.516258 0.716872 0.500000 Te\n0.216872 0.016258 0.500000 Te\n0.983742 0.483742 0.200614 Te\n0.283128 0.783128 0.799386 Te\n0.483742 0.283128 0.500000 Te\n0.783128 0.983742 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n",
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{
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"structure_string": "Li4 Cu2 F8\n1.0\n9.181575 0.000000 0.000000\n0.000000 3.177774 0.000000\n0.000000 1.419455 5.089877\nLi Cu F\n4 2 8\ndirect\n0.668293 0.396772 0.933722 Li\n0.168293 0.603228 0.566278 Li\n0.831707 0.396772 0.433722 Li\n0.331707 0.603228 0.066278 Li\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.681711 0.009953 0.691030 F\n0.818289 0.009953 0.191030 F\n0.437696 0.500261 0.767630 F\n0.937696 0.499739 0.732370 F\n0.062304 0.500261 0.267630 F\n0.562304 0.499739 0.232370 F\n0.181711 0.990047 0.808970 F\n0.318289 0.990047 0.308970 F\n",
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"formula_full": "Li4 Cu2 F8",
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},
{
"id": "mp-1078542",
"created_at": "2022-09-04T14:45:05.292582Z",
"structure_string": "Gd2 Zn2 As2 O2\n1.0\n4.002315 0.000000 0.000000\n0.000000 4.002315 0.000000\n0.000000 0.000000 9.021142\nGd Zn As O\n2 2 2 2\ndirect\n0.000000 0.500000 0.874198 Gd\n0.500000 0.000000 0.125802 Gd\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.321667 As\n0.500000 0.000000 0.678333 As\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Gd2 Zn2 As2 O2",
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"spacegroup": 129
},
{
"id": "mp-1028015",
"created_at": "2022-09-04T14:45:05.360036Z",
"structure_string": "Y1 Mg14 Cr1\n1.0\n6.430234 -0.000000 0.000000\n-3.215117 5.568745 -0.000000\n-0.000000 0.000000 10.335704\nY Mg Cr\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.176293 0.838146 0.125000 Mg\n0.166271 0.833135 0.625000 Mg\n0.661854 0.323707 0.125000 Mg\n0.666865 0.333729 0.625000 Mg\n0.661854 0.838146 0.125000 Mg\n0.666865 0.833135 0.625000 Mg\n0.331587 0.168413 0.383174 Mg\n0.331587 0.168413 0.866826 Mg\n0.331587 0.663175 0.383174 Mg\n0.331587 0.663175 0.866826 Mg\n0.836825 0.168413 0.383174 Mg\n0.836825 0.168413 0.866826 Mg\n0.833333 0.666667 0.370430 Mg\n0.833333 0.666667 0.879570 Mg\n0.166667 0.333333 0.625000 Cr\n",
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"formula_full": "Y1 Mg14 Cr1",
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},
{
"id": "mp-1101897",
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"structure_string": "Gd4 As4 S4\n1.0\n3.860595 0.000000 0.000000\n0.000000 3.874740 0.000000\n0.000000 0.000000 17.130100\nGd As S\n4 4 4\ndirect\n0.250000 0.216658 0.853881 Gd\n0.250000 0.283342 0.353881 Gd\n0.750000 0.783342 0.146119 Gd\n0.750000 0.716658 0.646119 Gd\n0.750000 0.215015 0.502053 As\n0.750000 0.284985 0.002053 As\n0.250000 0.784985 0.497947 As\n0.250000 0.715015 0.997947 As\n0.250000 0.217455 0.685883 S\n0.250000 0.282545 0.185883 S\n0.750000 0.782545 0.314117 S\n0.750000 0.717455 0.814117 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.8492868208610025,
"density_atomic": 0.046830040980422934,
"volume": 256.24577191842604,
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"formula_full": "Gd4 As4 S4",
"formula_reduced": "GdAsS",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:36:51.227000Z",
"spacegroup": 62
},
{
"id": "mp-1001785",
"created_at": "2022-09-04T14:45:05.763677Z",
"structure_string": "Mo1 P1\n1.0\n0.000000 2.479623 2.479623\n2.479623 0.000000 2.479623\n2.479623 2.479623 0.000000\nMo P\n1 1\ndirect\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.500000 P\n",
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"volume": 30.49207390997236,
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"formula_full": "Mo1 P1",
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"energy": -16.22162707,
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"updated_at": "2021-11-28T01:36:48.326000Z",
"spacegroup": 225
},
{
"id": "mp-1224001",
"created_at": "2022-09-04T14:45:05.021657Z",
"structure_string": "Ho3 Er3 Mn1 Bi2\n1.0\n0.000000 0.000000 -4.249370\n-8.251920 -0.000628 0.000000\n-4.125417 7.146687 0.000000\nHo Er Mn Bi\n3 3 1 2\ndirect\n0.000000 0.232994 0.767006 Ho\n0.000000 0.767039 0.999825 Ho\n0.000000 0.000175 0.232961 Ho\n0.500000 0.607549 0.392450 Er\n0.500000 0.392263 0.000062 Er\n0.500000 0.999938 0.607737 Er\n0.500000 0.000050 0.999950 Mn\n0.000000 0.333256 0.333364 Bi\n0.000000 0.666636 0.666744 Bi\n",
"nsites": 9,
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"elements": [
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"Er",
"Mn",
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],
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"density": 9.736558566437227,
"density_atomic": 0.03591196032686059,
"volume": 250.61288545889795,
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"formula_full": "Ho3 Er3 Mn1 Bi2",
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"formula_anonymous": "AB2C3D3",
"energy": -47.95639501,
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{
"id": "mp-556158",
"created_at": "2022-09-04T14:45:05.069495Z",
"structure_string": "Rb2 Mn12 As14 O48\n1.0\n28.225003 0.000000 0.000000\n0.000000 5.634904 0.000000\n0.000000 2.108422 6.598768\nRb Mn As O\n2 12 14 48\ndirect\n0.250000 0.302132 0.101848 Rb\n0.750000 0.697868 0.898152 Rb\n0.543290 0.183348 0.819737 Mn\n0.598196 0.785924 0.599444 Mn\n0.315595 0.894005 0.748461 Mn\n0.815595 0.105995 0.251539 Mn\n0.184405 0.894005 0.748461 Mn\n0.456710 0.816652 0.180263 Mn\n0.684405 0.105995 0.251539 Mn\n0.098196 0.214076 0.400556 Mn\n0.901804 0.785924 0.599444 Mn\n0.401804 0.214076 0.400556 Mn\n0.043290 0.816652 0.180263 Mn\n0.956710 0.183348 0.819737 Mn\n0.250000 0.475237 0.566797 As\n0.522645 0.274317 0.301650 As\n0.387022 0.315534 0.873486 As\n0.477355 0.725683 0.698350 As\n0.022645 0.725683 0.698350 As\n0.750000 0.524763 0.433203 As\n0.836637 0.226229 0.726267 As\n0.887022 0.684466 0.126514 As\n0.612978 0.684466 0.126514 As\n0.336637 0.773771 0.273733 As\n0.663363 0.226229 0.726267 As\n0.163363 0.773771 0.273733 As\n0.112978 0.315534 0.873486 As\n0.977355 0.274317 0.301650 As\n0.250000 0.170209 0.703536 O\n0.113050 0.608162 0.268548 O\n0.163180 0.956784 0.431293 O\n0.029409 0.418087 0.324752 O\n0.519922 0.111712 0.130145 O\n0.047726 0.893562 0.473492 O\n0.750000 0.829791 0.296464 O\n0.250000 0.692575 0.691441 O\n0.952274 0.106438 0.526508 O\n0.401282 0.120890 0.110410 O\n0.700728 0.495653 0.594643 O\n0.452274 0.893562 0.473492 O\n0.807041 0.098536 0.945290 O\n0.098718 0.120890 0.110410 O\n0.019922 0.888288 0.869855 O\n0.200728 0.504347 0.405357 O\n0.663180 0.043216 0.568707 O\n0.901282 0.879110 0.889590 O\n0.692959 0.098536 0.945290 O\n0.299272 0.504347 0.405357 O\n0.943877 0.551515 0.201905 O\n0.443877 0.448485 0.798095 O\n0.470591 0.418087 0.324752 O\n0.307041 0.901464 0.054710 O\n0.623628 0.851900 0.291828 O\n0.056123 0.448485 0.798095 O\n0.613050 0.391838 0.731452 O\n0.886950 0.391838 0.731452 O\n0.556123 0.551515 0.201905 O\n0.876372 0.851900 0.291828 O\n0.843845 0.477811 0.130058 O\n0.192959 0.901464 0.054710 O\n0.970591 0.581913 0.675248 O\n0.123628 0.148100 0.708172 O\n0.598718 0.879110 0.889590 O\n0.480078 0.888288 0.869855 O\n0.836820 0.043216 0.568707 O\n0.656155 0.477811 0.130058 O\n0.336820 0.956784 0.431293 O\n0.799272 0.495653 0.594643 O\n0.547726 0.106438 0.526508 O\n0.343845 0.522189 0.869942 O\n0.529409 0.581913 0.675248 O\n0.376372 0.148100 0.708172 O\n0.980078 0.111712 0.130145 O\n0.750000 0.307425 0.308559 O\n0.386950 0.608162 0.268548 O\n0.156155 0.522189 0.869942 O\n",
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],
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"volume": 1049.5022595464998,
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"formula_full": "Rb2 Mn12 As14 O48",
"formula_reduced": "RbMn6As7O24",
"formula_anonymous": "AB6C7D24",
"energy": -560.08496977,
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"updated_at": "2021-11-28T01:36:52.306000Z",
"spacegroup": 11
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{
"id": "mp-1217730",
"created_at": "2022-09-04T14:45:05.114908Z",
"structure_string": "Tb2 Fe17 C1\n1.0\n-4.296438 2.472645 4.125818\n0.000000 -4.931897 4.117773\n4.296438 2.472645 4.125818\nTb Fe C\n2 17 1\ndirect\n0.660612 0.649628 0.660612 Tb\n0.339388 0.350372 0.339388 Tb\n0.714667 0.000000 0.285333 Fe\n0.000484 0.289960 0.710701 Fe\n0.289299 0.710040 0.999516 Fe\n0.999516 0.710040 0.289299 Fe\n0.710701 0.289960 0.000484 Fe\n0.285333 0.000000 0.714667 Fe\n0.343467 0.849701 0.343467 Fe\n0.849972 0.344452 0.343242 Fe\n0.343242 0.344452 0.849972 Fe\n0.656533 0.150299 0.656533 Fe\n0.150028 0.655548 0.656758 Fe\n0.656758 0.655548 0.150028 Fe\n0.902608 0.902361 0.902608 Fe\n0.097392 0.097639 0.097392 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 C\n",
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"formula_full": "Tb2 Fe17 C1",
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{
"id": "mp-1194634",
"created_at": "2022-09-04T14:45:05.196420Z",
"structure_string": "Rb2 U6 F26\n1.0\n7.395584 0.000000 0.000000\n0.000000 8.103147 0.000000\n0.000000 0.000000 8.525083\nRb U F\n2 6 26\ndirect\n0.395981 0.500000 0.263711 Rb\n0.604019 0.500000 0.763711 Rb\n0.896781 0.252820 0.122204 U\n0.896781 0.747180 0.122204 U\n0.103219 0.747180 0.622204 U\n0.103219 0.252820 0.622204 U\n0.609578 0.000000 0.460199 U\n0.390422 0.000000 0.960199 U\n0.808602 0.171243 0.598942 F\n0.808602 0.828757 0.598942 F\n0.191398 0.828757 0.098942 F\n0.191398 0.171243 0.098942 F\n0.611286 0.193674 0.005974 F\n0.611286 0.806326 0.005974 F\n0.388714 0.806326 0.505974 F\n0.388714 0.193674 0.505974 F\n0.682268 0.258850 0.318376 F\n0.682268 0.741150 0.318376 F\n0.317732 0.741150 0.818376 F\n0.317732 0.258850 0.818376 F\n0.049483 0.303204 0.368172 F\n0.049483 0.696796 0.368172 F\n0.950517 0.696796 0.868172 F\n0.950517 0.303204 0.868172 F\n0.061941 0.500000 0.113733 F\n0.938059 0.500000 0.613733 F\n0.728839 0.500000 0.090196 F\n0.271161 0.500000 0.590196 F\n0.897620 0.000000 0.000826 F\n0.102380 0.000000 0.500826 F\n0.862497 0.000000 0.283276 F\n0.137503 0.000000 0.783276 F\n0.467561 0.000000 0.231203 F\n0.532439 0.000000 0.731203 F\n",
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"updated_at": "2021-11-28T01:36:50.188000Z",
"spacegroup": 26
},
{
"id": "mp-9369",
"created_at": "2022-09-04T14:45:05.001997Z",
"structure_string": "Rb1 Yb1 S2\n1.0\n7.553684 -2.124810 0.000000\n7.553684 2.124810 0.000000\n6.955987 0.000000 3.631420\nRb Yb S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Yb\n0.770016 0.770016 0.770016 S\n0.229984 0.229984 0.229984 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"Yb",
"S"
],
"chemical_system": "Rb-S-Yb",
"density": 4.595988719468779,
"density_atomic": 0.03431425705181223,
"volume": 116.5696227652625,
"volume_molar": 17.54996691581278,
"formula_full": "Rb1 Yb1 S2",
"formula_reduced": "RbYbS2",
"formula_anonymous": "ABC2",
"energy": -16.93792574,
"energy_per_atom": -4.234481435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.93192574,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.434000Z",
"spacegroup": 166
},
{
"id": "mp-1177933",
"created_at": "2022-09-04T14:45:05.003469Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.418058 0.000000 0.000000\n-1.960781 7.103578 0.000000\n-1.126826 -1.036258 14.219948\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.849189 0.422696 0.249487 Li\n0.815859 0.243357 0.416959 Li\n0.519928 0.093543 0.915216 Li\n0.482110 0.906211 0.084678 Li\n0.183218 0.756680 0.582883 Li\n0.150346 0.577285 0.750694 Li\n0.666412 0.166560 0.666745 Mn\n0.667108 0.666676 0.666347 Mn\n0.332584 0.332886 0.334062 Mn\n0.999988 0.500174 0.000034 V\n0.000972 0.000676 0.999523 V\n0.333648 0.833413 0.333269 V\n0.807324 0.672016 0.440484 P\n0.859662 0.994322 0.225746 P\n0.468566 0.337958 0.107917 P\n0.531199 0.662751 0.892321 P\n0.142428 0.008762 0.772543 P\n0.190667 0.324212 0.561019 P\n0.936697 0.217730 0.878111 H\n0.724925 0.456779 0.786388 H\n0.390681 0.117286 0.452921 H\n0.608306 0.876315 0.546709 H\n0.277025 0.549579 0.214464 H\n0.062509 0.782588 0.121315 H\n0.864687 0.051624 0.123352 O\n0.940117 0.172287 0.295163 O\n0.965650 0.141707 0.758047 O\n0.899628 0.217469 0.566231 O\n0.898589 0.220585 0.944814 O\n0.755846 0.441801 0.100578 O\n0.725931 0.494372 0.370937 O\n0.801345 0.613293 0.543091 O\n0.773422 0.458664 0.720788 O\n0.377527 0.158709 0.037496 O\n0.464179 0.277659 0.210308 O\n0.437023 0.117483 0.386935 O\n0.703682 0.528440 0.908440 O\n0.629151 0.803758 0.423823 O\n0.433379 0.116491 0.767471 O\n0.572556 0.883987 0.231412 O\n0.366875 0.190919 0.575038 O\n0.295634 0.472188 0.092413 O\n0.560108 0.874434 0.612245 O\n0.535070 0.722780 0.789974 O\n0.623044 0.842359 0.962490 O\n0.229485 0.548978 0.280336 O\n0.194338 0.381890 0.457837 O\n0.273395 0.501100 0.630408 O\n0.244125 0.558728 0.899925 O\n0.102180 0.780081 0.054866 O\n0.094118 0.782282 0.434726 O\n0.038126 0.862550 0.242535 O\n0.060603 0.831560 0.703252 O\n0.138833 0.951367 0.875235 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1286358377777543,
"density_atomic": 0.09866768717223277,
"volume": 547.2916366807955,
"volume_molar": 6.103457912708388,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.25986549,
"energy_per_atom": -7.3566641757407405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.54586549,
"band_gap": 0.5618000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.972000Z",
"spacegroup": 1
}
]
}