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{
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"results": [
{
"id": "mp-1026407",
"created_at": "2022-09-04T14:46:53.739374Z",
"structure_string": "Mg14 Ga1 Bi1\n1.0\n6.380314 -0.113143 0.000000\n-3.288142 5.695228 0.000000\n0.000000 0.000000 10.298120\nMg Ga Bi\n14 1 1\ndirect\n0.167784 0.333892 0.625000 Mg\n0.167968 0.833983 0.625000 Mg\n0.668455 0.333692 0.125000 Mg\n0.666830 0.333500 0.625000 Mg\n0.668455 0.834762 0.125000 Mg\n0.666830 0.833329 0.625000 Mg\n0.332904 0.171488 0.375329 Mg\n0.332904 0.171488 0.874671 Mg\n0.332904 0.661417 0.375329 Mg\n0.332904 0.661417 0.874671 Mg\n0.836113 0.168057 0.373279 Mg\n0.836113 0.168057 0.876721 Mg\n0.830438 0.665220 0.378073 Mg\n0.830438 0.665220 0.871927 Mg\n0.164136 0.332067 0.125000 Ga\n0.164822 0.832411 0.125000 Bi\n",
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"formula_full": "Mg14 Ga1 Bi1",
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{
"id": "mp-1208194",
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"structure_string": "Ti4 N8 F20\n1.0\n5.850738 0.000000 0.000000\n0.000000 7.640092 0.000000\n0.000000 0.000000 10.684266\nTi N F\n4 8 20\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.980085 0.250000 0.645402 N\n0.019915 0.750000 0.354598 N\n0.519915 0.750000 0.145402 N\n0.480085 0.250000 0.854598 N\n0.066977 0.250000 0.300549 N\n0.933023 0.750000 0.699451 N\n0.433023 0.750000 0.800549 N\n0.566977 0.250000 0.199451 N\n0.383416 0.533061 0.336900 F\n0.616584 0.466939 0.663100 F\n0.116584 0.466939 0.836900 F\n0.616584 0.033061 0.663100 F\n0.883416 0.533061 0.163100 F\n0.383416 0.966939 0.336900 F\n0.883416 0.966939 0.163100 F\n0.116584 0.033061 0.836900 F\n0.419476 0.250000 0.490668 F\n0.580524 0.750000 0.509332 F\n0.080524 0.750000 0.990668 F\n0.919476 0.250000 0.009332 F\n0.286662 0.046518 0.065690 F\n0.713338 0.953482 0.934310 F\n0.213338 0.953482 0.565690 F\n0.713338 0.546518 0.934310 F\n0.786662 0.046518 0.434310 F\n0.286662 0.453482 0.065690 F\n0.786662 0.453482 0.434310 F\n0.213338 0.546518 0.565690 F\n",
"nsites": 32,
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"elements": [
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"N",
"F"
],
"chemical_system": "F-N-Ti",
"density": 2.376441446794294,
"density_atomic": 0.06700327760538696,
"volume": 477.58857691205316,
"volume_molar": 8.98783011103897,
"formula_full": "Ti4 N8 F20",
"formula_reduced": "TiN2F5",
"formula_anonymous": "AB2C5",
"energy": -169.35091112,
"energy_per_atom": -5.2922159725,
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"updated_at": "2021-11-28T01:37:43.706000Z",
"spacegroup": 62
},
{
"id": "mp-1205027",
"created_at": "2022-09-04T14:46:53.751077Z",
"structure_string": "Zr2 Mn4 H24 O12 F16\n1.0\n4.106937 5.653936 0.000000\n-4.106937 5.653936 0.000000\n0.000000 4.628248 11.677923\nZr Mn H O F\n2 4 24 12 16\ndirect\n0.733034 0.266966 0.750000 Zr\n0.266966 0.733034 0.250000 Zr\n0.571497 0.792773 0.790244 Mn\n0.207227 0.428503 0.709756 Mn\n0.428503 0.207227 0.209756 Mn\n0.792773 0.571497 0.290244 Mn\n0.849504 0.241002 0.467971 H\n0.758998 0.150496 0.032029 H\n0.150496 0.758998 0.532029 H\n0.241002 0.849504 0.967971 H\n0.302620 0.144522 0.053432 H\n0.855478 0.697380 0.446568 H\n0.697380 0.855478 0.946568 H\n0.144522 0.302620 0.553432 H\n0.960892 0.156177 0.354993 H\n0.843823 0.039108 0.145007 H\n0.039108 0.843823 0.645007 H\n0.156177 0.960892 0.854993 H\n0.607214 0.653980 0.012971 H\n0.346020 0.392786 0.487029 H\n0.392786 0.346020 0.987029 H\n0.653980 0.607214 0.512971 H\n0.829503 0.377042 0.124855 H\n0.622958 0.170497 0.375145 H\n0.170497 0.622958 0.875145 H\n0.377042 0.829503 0.624855 H\n0.047607 0.413440 0.113055 H\n0.586560 0.952393 0.386945 H\n0.952393 0.586560 0.886945 H\n0.413440 0.047607 0.613055 H\n0.170300 0.758804 0.607481 O\n0.241196 0.829700 0.892519 O\n0.829700 0.241196 0.392519 O\n0.758804 0.170300 0.107481 O\n0.469198 0.897145 0.639582 O\n0.102855 0.530802 0.860418 O\n0.530802 0.102855 0.360418 O\n0.897145 0.469198 0.139582 O\n0.683107 0.722944 0.937880 O\n0.277056 0.316893 0.562120 O\n0.316893 0.277056 0.062120 O\n0.722944 0.683107 0.437880 O\n0.524427 0.464488 0.859218 F\n0.535512 0.475573 0.640782 F\n0.475573 0.535512 0.140782 F\n0.464488 0.524427 0.359218 F\n0.837030 0.543375 0.712873 F\n0.456625 0.162970 0.787127 F\n0.162970 0.456625 0.287127 F\n0.543375 0.837030 0.212873 F\n0.818117 0.954671 0.726151 F\n0.045329 0.181883 0.773849 F\n0.181883 0.045329 0.273849 F\n0.954671 0.818117 0.226151 F\n0.911040 0.270828 0.578678 F\n0.729172 0.088960 0.921322 F\n0.088960 0.729172 0.421322 F\n0.270828 0.911040 0.078678 F\n",
"nsites": 58,
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"elements": [
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"O",
"F"
],
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"density": 2.8241260722120742,
"density_atomic": 0.10694573301703234,
"volume": 542.3311277950925,
"volume_molar": 5.631024810537233,
"formula_full": "Zr2 Mn4 H24 O12 F16",
"formula_reduced": "ZrMn2H12(O3F4)2",
"formula_anonymous": "AB2C6D8E12",
"energy": -346.55652711,
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"updated_at": "2021-11-28T01:37:46.543000Z",
"spacegroup": 15
},
{
"id": "mp-1047595",
"created_at": "2022-09-04T14:46:53.752260Z",
"structure_string": "Ba2 Mg3 Mn4 Tl2 O12\n1.0\n3.820369 0.000000 -0.351791\n-0.032394 3.820232 -0.351791\n0.197566 0.199249 23.065572\nBa Mg Mn Tl O\n2 3 4 2 12\ndirect\n0.163443 0.163443 0.326886 Ba\n0.836557 0.836557 0.673114 Ba\n0.078288 0.078288 0.156578 Mg\n0.921712 0.921712 0.843422 Mg\n0.000000 0.000000 0.000000 Mg\n0.535790 0.535790 0.071580 Mn\n0.391902 0.391902 0.783803 Mn\n0.608098 0.608098 0.216197 Mn\n0.464210 0.464210 0.928420 Mn\n0.724865 0.724865 0.449728 Tl\n0.275135 0.275135 0.550272 Tl\n0.404953 0.904953 0.809906 O\n0.529989 0.029989 0.059978 O\n0.221128 0.221128 0.442256 O\n0.970011 0.470011 0.940022 O\n0.778872 0.778872 0.557744 O\n0.095047 0.595047 0.190094 O\n0.595047 0.095047 0.190094 O\n0.347504 0.347504 0.695007 O\n0.904953 0.404953 0.809906 O\n0.029989 0.529989 0.059978 O\n0.470011 0.970011 0.940022 O\n0.652496 0.652496 0.304993 O\n",
"nsites": 23,
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"elements": [
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"Mg",
"Mn",
"Tl",
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],
"chemical_system": "Ba-Mg-Mn-O-Tl",
"density": 5.75270667294302,
"density_atomic": 0.06821473009942547,
"volume": 337.17057835568147,
"volume_molar": 8.828211665167492,
"formula_full": "Ba2 Mg3 Mn4 Tl2 O12",
"formula_reduced": "Ba2Mg3Mn4Tl2O12",
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"energy": -157.14249687,
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"spacegroup": 139
},
{
"id": "mp-1174441",
"created_at": "2022-09-04T14:46:53.809212Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.577242 -0.185867 -2.016273\n0.895626 5.915452 -2.712612\n-0.282386 -0.121301 7.775430\nLi Mn Co O\n8 2 4 14\ndirect\n0.210066 0.430493 0.138853 Li\n0.928571 0.857143 0.285714 Li\n0.647077 0.283792 0.432575 Li\n0.354714 0.715614 0.561035 Li\n0.068839 0.147054 0.711759 Li\n0.788304 0.567232 0.859670 Li\n0.502429 0.998672 0.010394 Li\n0.428571 0.857143 0.285714 Li\n0.000980 0.000677 0.000173 Mn\n0.856163 0.713609 0.571256 Mn\n0.706618 0.443051 0.144086 Co\n0.150525 0.271234 0.427342 Co\n0.567471 0.142706 0.708497 Co\n0.289672 0.571580 0.862932 Co\n0.888735 0.266430 0.932189 O\n0.609854 0.694672 0.070713 O\n0.286567 0.136458 0.196169 O\n0.026864 0.571828 0.373143 O\n0.747826 0.993453 0.518479 O\n0.451558 0.429003 0.648313 O\n0.152476 0.854526 0.785754 O\n0.570576 0.577827 0.375259 O\n0.247288 0.019614 0.500715 O\n0.968408 0.447855 0.639239 O\n0.704667 0.859760 0.785675 O\n0.405585 0.285283 0.923116 O\n0.109317 0.720833 0.052950 O\n0.830279 0.142458 0.198286 O\n",
"nsites": 28,
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"elements": [
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"density": 4.107932585065162,
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"volume": 252.69408019324155,
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"formula_full": "Li8 Mn2 Co4 O14",
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"energy": -182.9619734,
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{
"id": "mp-1221450",
"created_at": "2022-09-04T14:46:53.755128Z",
"structure_string": "Na2 Fe7 P6 O24\n1.0\n6.565579 0.000000 0.000000\n-2.361118 8.191282 0.000000\n-2.616672 -1.211828 8.283496\nNa Fe P O\n2 7 6 24\ndirect\n0.248784 0.979781 0.021723 Na\n0.751216 0.020219 0.978277 Na\n0.629923 0.058766 0.384771 Fe\n0.871366 0.620002 0.943234 Fe\n0.370077 0.941234 0.615229 Fe\n0.128634 0.379998 0.056766 Fe\n0.748397 0.728535 0.272336 Fe\n0.251603 0.271465 0.727664 Fe\n0.000000 0.500000 0.500000 Fe\n0.116039 0.128588 0.341002 P\n0.368898 0.658757 0.872010 P\n0.883961 0.871412 0.658998 P\n0.631102 0.341243 0.127990 P\n0.246033 0.702350 0.292213 P\n0.753967 0.297650 0.707787 P\n0.612281 0.165887 0.173632 O\n0.892993 0.830753 0.831403 O\n0.387719 0.834113 0.826368 O\n0.107007 0.169247 0.168597 O\n0.688313 0.948534 0.598358 O\n0.807623 0.389534 0.039570 O\n0.311687 0.051466 0.401642 O\n0.192377 0.610466 0.960430 O\n0.461022 0.820966 0.271165 O\n0.035609 0.739601 0.177565 O\n0.538978 0.179034 0.728835 O\n0.964391 0.260399 0.822435 O\n0.709716 0.473583 0.280067 O\n0.851666 0.724402 0.536157 O\n0.290284 0.526417 0.719933 O\n0.148334 0.275598 0.463843 O\n0.767142 0.275026 0.533821 O\n0.754283 0.475338 0.736912 O\n0.232858 0.724974 0.466179 O\n0.245717 0.524662 0.263088 O\n0.889202 0.990961 0.321748 O\n0.600829 0.667052 0.994084 O\n0.110798 0.009039 0.678252 O\n0.399171 0.332948 0.005916 O\n",
"nsites": 39,
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"formula_full": "Na2 Fe7 P6 O24",
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"energy": -303.95114303,
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{
"id": "mp-604313",
"created_at": "2022-09-04T14:46:53.760565Z",
"structure_string": "Li4\n1.0\n4.457586 0.000000 0.000000\n0.000000 4.457586 0.000000\n0.000000 0.000000 4.457586\nLi\n4\ndirect\n0.875000 0.125000 0.625000 Li\n0.375000 0.375000 0.375000 Li\n0.125000 0.625000 0.875000 Li\n0.625000 0.875000 0.125000 Li\n",
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"formula_full": "Li4",
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"energy": -6.58849649,
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"spacegroup": 213
},
{
"id": "mp-1205217",
"created_at": "2022-09-04T14:46:53.765834Z",
"structure_string": "In4 Mo4 H4 Se4 O28\n1.0\n2.855676 10.408794 0.000000\n-2.855676 10.408794 0.000000\n0.000000 9.498936 10.454176\nIn Mo H Se O\n4 4 4 4 28\ndirect\n0.882761 0.579945 0.405718 In\n0.420055 0.117239 0.094282 In\n0.117239 0.420055 0.594282 In\n0.579945 0.882761 0.905718 In\n0.462863 0.745078 0.700887 Mo\n0.254922 0.537137 0.799113 Mo\n0.537138 0.254922 0.299113 Mo\n0.745078 0.462863 0.200887 Mo\n0.749589 0.202300 0.823969 H\n0.797700 0.250411 0.676031 H\n0.250411 0.797700 0.176031 H\n0.202300 0.749589 0.323969 H\n0.271727 0.969345 0.430328 Se\n0.030655 0.728273 0.069672 Se\n0.728273 0.030655 0.569672 Se\n0.969345 0.271727 0.930328 Se\n0.502922 0.771166 0.502817 O\n0.228834 0.497078 0.997183 O\n0.497078 0.228834 0.497183 O\n0.771166 0.502922 0.002817 O\n0.788150 0.585845 0.598999 O\n0.414155 0.211850 0.901001 O\n0.211850 0.414155 0.401001 O\n0.585845 0.788150 0.098999 O\n0.017447 0.229047 0.491792 O\n0.770953 0.982553 0.008208 O\n0.982553 0.770953 0.508208 O\n0.229047 0.017447 0.991792 O\n0.219773 0.780227 0.750000 O\n0.780227 0.219773 0.250000 O\n0.671547 0.328453 0.750000 O\n0.328453 0.671547 0.250000 O\n0.501443 0.634666 0.848620 O\n0.365334 0.498557 0.651380 O\n0.498557 0.365334 0.151380 O\n0.634666 0.501443 0.348620 O\n0.387149 0.058292 0.281059 O\n0.941708 0.612851 0.218941 O\n0.612851 0.941708 0.718941 O\n0.058292 0.387149 0.781059 O\n0.267757 0.062873 0.661262 O\n0.937127 0.732243 0.838738 O\n0.732243 0.937127 0.338738 O\n0.062873 0.267757 0.161262 O\n",
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"formula_full": "In4 Mo4 H4 Se4 O28",
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{
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{
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{
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{
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"structure_string": "Na8 Ce4 H8 C20 O44\n1.0\n11.723022 0.000000 0.000000\n0.000000 7.899702 0.000000\n0.000000 5.595982 11.795325\nNa Ce H C O\n8 4 8 20 44\ndirect\n0.794892 0.784740 0.574462 Na\n0.705108 0.784740 0.074462 Na\n0.205108 0.215260 0.425538 Na\n0.294892 0.215260 0.925538 Na\n0.188280 0.219606 0.166035 Na\n0.311720 0.219606 0.666035 Na\n0.811720 0.780394 0.833965 Na\n0.688280 0.780394 0.333965 Na\n0.814640 0.298045 0.826273 Ce\n0.685360 0.298045 0.326273 Ce\n0.185360 0.701955 0.173727 Ce\n0.314640 0.701955 0.673727 Ce\n0.930477 0.798091 0.366496 H\n0.569523 0.798091 0.866496 H\n0.069523 0.201909 0.633504 H\n0.430477 0.201909 0.133504 H\n0.909547 0.993849 0.365240 H\n0.590453 0.993849 0.865240 H\n0.090453 0.006151 0.634760 H\n0.409547 0.006151 0.134760 H\n0.026734 0.081932 0.009907 C\n0.473266 0.081932 0.509907 C\n0.973266 0.918068 0.990093 C\n0.526734 0.918068 0.490093 C\n0.078596 0.413606 0.738844 C\n0.421404 0.413606 0.238844 C\n0.921404 0.586394 0.261156 C\n0.578596 0.586394 0.761156 C\n0.032049 0.604412 0.727111 C\n0.467951 0.604412 0.227111 C\n0.967951 0.395588 0.272889 C\n0.532049 0.395588 0.772889 C\n0.756783 0.388728 0.552358 C\n0.743217 0.388728 0.052358 C\n0.243217 0.611272 0.447642 C\n0.256783 0.611272 0.947642 C\n0.778403 0.176313 0.602588 C\n0.721597 0.176313 0.102588 C\n0.221597 0.823687 0.397412 C\n0.278403 0.823687 0.897412 C\n0.977777 0.238426 0.966338 O\n0.522223 0.238426 0.466338 O\n0.022223 0.761574 0.033662 O\n0.477777 0.761574 0.533662 O\n0.117923 0.044519 0.069237 O\n0.382077 0.044519 0.569237 O\n0.882077 0.955481 0.930763 O\n0.617923 0.955481 0.430763 O\n0.005692 0.296166 0.735877 O\n0.494308 0.296166 0.235877 O\n0.994308 0.703834 0.264123 O\n0.505692 0.703834 0.764123 O\n0.185443 0.389198 0.747856 O\n0.314557 0.389198 0.247856 O\n0.814557 0.610802 0.252144 O\n0.685443 0.610802 0.752144 O\n0.926016 0.612942 0.745802 O\n0.573984 0.612942 0.245802 O\n0.073984 0.387058 0.254198 O\n0.426016 0.387058 0.754198 O\n0.102227 0.739650 0.697368 O\n0.397773 0.739650 0.197368 O\n0.897773 0.260350 0.302632 O\n0.602227 0.260350 0.802632 O\n0.781530 0.470830 0.614007 O\n0.718470 0.470830 0.114007 O\n0.218470 0.529170 0.385993 O\n0.281530 0.529170 0.885993 O\n0.717230 0.466537 0.452701 O\n0.782770 0.466537 0.952701 O\n0.282770 0.533463 0.547299 O\n0.217230 0.533463 0.047299 O\n0.797538 0.094780 0.708404 O\n0.702462 0.094780 0.208404 O\n0.202462 0.905220 0.291596 O\n0.297538 0.905220 0.791596 O\n0.776133 0.101624 0.533960 O\n0.723867 0.101624 0.033960 O\n0.223867 0.898376 0.466040 O\n0.276133 0.898376 0.966040 O\n0.886912 0.861166 0.404508 O\n0.613088 0.861166 0.904508 O\n0.113088 0.138834 0.595492 O\n0.386912 0.138834 0.095492 O\n",
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}