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{
"id": "mp-778476",
"created_at": "2022-09-04T14:48:07.760103Z",
"structure_string": "Li6 Mn5 Fe1 B6 O18\n1.0\n3.183740 0.000000 0.000000\n0.000000 8.271553 0.000000\n0.000000 0.024794 14.330252\nLi Mn Fe B O\n6 5 1 6 18\ndirect\n0.500000 0.707370 0.990367 Li\n0.500000 0.659393 0.358208 Li\n0.500000 0.633545 0.651025 Li\n0.500000 0.207072 0.491772 Li\n0.500000 0.158532 0.857313 Li\n0.500000 0.132864 0.150432 Li\n0.000000 0.865016 0.506274 Mn\n0.000000 0.808005 0.179970 Mn\n0.000000 0.365924 0.005582 Mn\n0.000000 0.326403 0.314695 Mn\n0.000000 0.308410 0.679793 Mn\n0.000000 0.824734 0.816728 Fe\n0.500000 0.998293 0.667763 B\n0.000000 0.000437 0.999003 B\n0.500000 0.999980 0.333370 B\n0.500000 0.500070 0.166475 B\n0.000000 0.500039 0.500109 B\n0.500000 0.502173 0.833256 B\n0.500000 0.989454 0.430019 O\n0.500000 0.981845 0.764304 O\n0.500000 0.861364 0.611131 O\n0.500000 0.860127 0.279710 O\n0.000000 0.846597 0.958400 O\n0.500000 0.652580 0.124908 O\n0.500000 0.653621 0.790875 O\n0.000000 0.635779 0.442195 O\n0.000000 0.518817 0.596786 O\n0.500000 0.490078 0.929975 O\n0.500000 0.486201 0.263324 O\n0.500000 0.361831 0.111171 O\n0.500000 0.362592 0.779446 O\n0.000000 0.345422 0.461192 O\n0.500000 0.151416 0.626587 O\n0.500000 0.150369 0.290039 O\n0.000000 0.136738 0.942044 O\n0.000000 0.016908 0.095763 O\n",
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],
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"formula_full": "Li6 Mn5 Fe1 B6 O18",
"formula_reduced": "Li6Mn5Fe(BO3)6",
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"updated_at": "2021-11-28T01:38:28.639000Z",
"spacegroup": 6
},
{
"id": "mp-684446",
"created_at": "2022-09-04T14:48:07.766995Z",
"structure_string": "Li4 Sn4 P8 O28\n1.0\n5.185201 0.000000 0.000000\n0.000000 8.928936 0.000000\n0.000000 6.344133 12.971825\nLi Sn P O\n4 4 8 28\ndirect\n0.467863 0.504898 0.579879 Li\n0.996330 0.922533 0.701865 Li\n0.532137 0.504898 0.079879 Li\n0.003670 0.922533 0.201865 Li\n0.002776 0.771545 0.469518 Sn\n0.997224 0.771545 0.969518 Sn\n0.489243 0.225436 0.018388 Sn\n0.510757 0.225436 0.518388 Sn\n0.510612 0.803959 0.125064 P\n0.489388 0.803959 0.625064 P\n0.978437 0.311000 0.648823 P\n0.512467 0.688637 0.348173 P\n0.010470 0.190953 0.379232 P\n0.021563 0.311000 0.148823 P\n0.989530 0.190953 0.879232 P\n0.487533 0.688637 0.848173 P\n0.200450 0.835862 0.608869 O\n0.099492 0.476873 0.577019 O\n0.603995 0.716389 0.563365 O\n0.482658 0.514825 0.437765 O\n0.643079 0.963474 0.610070 O\n0.299124 0.174980 0.408758 O\n0.356921 0.963474 0.110070 O\n0.997312 0.316515 0.259158 O\n0.002688 0.316515 0.759158 O\n0.210770 0.757566 0.839009 O\n0.109727 0.027150 0.891595 O\n0.799550 0.835862 0.108869 O\n0.396005 0.716389 0.063365 O\n0.690369 0.813955 0.849016 O\n0.145001 0.277569 0.932373 O\n0.880099 0.160501 0.148318 O\n0.682247 0.302898 0.631812 O\n0.900508 0.476873 0.077019 O\n0.890273 0.027150 0.391595 O\n0.460005 0.667863 0.243615 O\n0.517342 0.514825 0.937765 O\n0.789230 0.757566 0.339009 O\n0.539995 0.667863 0.743615 O\n0.309631 0.813955 0.349016 O\n0.119901 0.160501 0.648318 O\n0.854999 0.277569 0.432373 O\n0.700876 0.174980 0.908758 O\n0.317753 0.302898 0.131812 O\n",
"nsites": 44,
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"elements": [
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"Sn",
"P",
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],
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"density_atomic": 0.07326326837271457,
"volume": 600.5738070018579,
"volume_molar": 8.219863642123322,
"formula_full": "Li4 Sn4 P8 O28",
"formula_reduced": "LiSnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -313.42524743,
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"updated_at": "2021-11-28T01:38:27.700000Z",
"spacegroup": 7
},
{
"id": "mp-13141",
"created_at": "2022-09-04T14:48:07.767680Z",
"structure_string": "Hg1 Te1\n1.0\n3.810819 0.000000 0.000000\n0.000000 3.810819 0.000000\n0.000000 0.000000 3.810819\nHg Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Te\n",
"nsites": 2,
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"elements": [
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],
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"density": 9.847352305025527,
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"volume": 55.34201472504758,
"volume_molar": 16.66387013081146,
"formula_full": "Hg1 Te1",
"formula_reduced": "HgTe",
"formula_anonymous": "AB",
"energy": -3.3619103000000004,
"energy_per_atom": -1.6809551500000002,
"energy_above_hull": null,
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"energy_uncorrected": -2.9399103,
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"updated_at": "2021-11-28T01:38:26.313000Z",
"spacegroup": 221
},
{
"id": "mp-558597",
"created_at": "2022-09-04T14:48:07.775348Z",
"structure_string": "Na2 Li2 Y4 F16\n1.0\n4.200351 -5.299868 0.000000\n4.200351 5.299868 0.000000\n0.000000 0.000000 7.127615\nNa Li Y F\n2 2 4 16\ndirect\n0.658001 0.658001 0.250000 Na\n0.341999 0.341999 0.750000 Na\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.923328 0.549954 0.750000 Y\n0.549954 0.923328 0.750000 Y\n0.076672 0.450046 0.250000 Y\n0.450046 0.076672 0.250000 Y\n0.254193 0.691326 0.750000 F\n0.308674 0.745807 0.250000 F\n0.063985 0.339178 0.550840 F\n0.936015 0.660822 0.449160 F\n0.745807 0.308674 0.250000 F\n0.339178 0.063985 0.550840 F\n0.936015 0.660822 0.050840 F\n0.691326 0.254193 0.750000 F\n0.087932 0.087932 0.250000 F\n0.608789 0.608789 0.750000 F\n0.339178 0.063985 0.949160 F\n0.912068 0.912068 0.750000 F\n0.660822 0.936015 0.449160 F\n0.391211 0.391211 0.250000 F\n0.063985 0.339178 0.949160 F\n0.660822 0.936015 0.050840 F\n",
"nsites": 24,
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"elements": [
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"Li",
"Y",
"F"
],
"chemical_system": "F-Li-Na-Y",
"density": 3.7647012403007536,
"density_atomic": 0.07562865491157875,
"volume": 317.3400350443837,
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"formula_full": "Na2 Li2 Y4 F16",
"formula_reduced": "NaLiY2F8",
"formula_anonymous": "ABC2D8",
"energy": -158.9049844,
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"updated_at": "2021-11-28T01:38:28.705000Z",
"spacegroup": 63
},
{
"id": "mp-755976",
"created_at": "2022-09-04T14:48:07.777659Z",
"structure_string": "Li2 Mn1 V4 Fe1 O12\n1.0\n4.641594 5.230288 0.000000\n-4.641594 5.230288 0.000000\n0.000000 2.078321 5.444791\nLi Mn V Fe O\n2 1 4 1 12\ndirect\n0.756631 0.243369 0.000000 Li\n0.245411 0.754589 0.500000 Li\n0.088017 0.911983 0.000000 Mn\n0.809632 0.605395 0.518859 V\n0.609637 0.794699 0.022428 V\n0.394605 0.190368 0.481141 V\n0.205301 0.390363 0.977572 V\n0.914882 0.085118 0.500000 Fe\n0.981315 0.799946 0.401645 O\n0.891113 0.358563 0.591773 O\n0.787174 0.975954 0.907542 O\n0.634696 0.649158 0.310717 O\n0.641437 0.108887 0.408227 O\n0.638471 0.644220 0.815281 O\n0.350842 0.365304 0.689283 O\n0.373070 0.902114 0.075063 O\n0.355780 0.361529 0.184719 O\n0.200054 0.018685 0.598355 O\n0.097886 0.626930 0.924937 O\n0.024046 0.212826 0.092458 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O-V",
"density": 3.2689051655885093,
"density_atomic": 0.07565297875645226,
"volume": 264.3650035828133,
"volume_molar": 7.96021631796803,
"formula_full": "Li2 Mn1 V4 Fe1 O12",
"formula_reduced": "Li2MnV4FeO12",
"formula_anonymous": "ABC2D4E12",
"energy": -162.94157640999998,
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"spacegroup": 5
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{
"id": "mp-567491",
"created_at": "2022-09-04T14:48:07.779621Z",
"structure_string": "Rb8 Ti4 P12 Se50\n1.0\n0.000000 18.375838 19.192105\n3.516891 0.000000 19.192105\n3.516891 18.375838 0.000000\nRb Ti P Se\n8 4 12 50\ndirect\n0.213089 0.934148 0.933228 Rb\n0.742340 0.968551 0.371384 Rb\n0.315852 0.036911 0.330465 Rb\n0.316772 0.330465 0.036911 Rb\n0.878616 0.332276 0.507660 Rb\n0.919535 0.933228 0.934148 Rb\n0.917724 0.371384 0.968551 Rb\n0.281449 0.507660 0.332276 Rb\n0.345443 0.217757 0.406800 Ti\n0.032243 0.904557 0.220000 Ti\n0.843200 0.220000 0.904557 Ti\n0.030000 0.406800 0.217757 Ti\n0.228759 0.340907 0.342222 P\n0.088113 0.342222 0.340907 P\n0.736932 0.475302 0.928343 P\n0.909093 0.021241 0.161887 P\n0.774698 0.513068 0.390576 P\n0.321657 0.390576 0.513068 P\n0.859424 0.928343 0.475302 P\n0.856417 0.067740 0.792116 P\n0.907778 0.161887 0.021241 P\n0.457884 0.966274 0.393583 P\n0.283726 0.792116 0.067740 P\n0.182260 0.393583 0.966274 P\n0.582853 0.558426 0.157826 Se\n0.357933 0.142067 0.142067 Se\n0.756859 0.021519 0.689179 Se\n0.751501 0.427061 0.439871 Se\n0.100787 0.890288 0.622265 Se\n0.243651 0.138550 0.111227 Se\n0.921149 0.440892 0.574346 Se\n0.188289 0.284115 0.650038 Se\n0.111450 0.006349 0.743429 Se\n0.822939 0.498499 0.868434 Se\n0.138773 0.743429 0.006349 Se\n0.447960 0.596848 0.016115 Se\n0.233885 0.310924 0.802040 Se\n0.074061 0.272370 0.083330 Se\n0.107933 0.892067 0.892067 Se\n0.599962 0.372442 0.061711 Se\n0.228481 0.493141 0.717557 Se\n0.063612 0.574346 0.440892 Se\n0.691574 0.667147 0.549105 Se\n0.532443 0.689179 0.021519 Se\n0.673429 0.330258 0.175519 Se\n0.810129 0.868434 0.498499 Se\n0.455316 0.932039 0.582883 Se\n0.653152 0.802040 0.310924 Se\n0.700895 0.157826 0.558426 Se\n0.255399 0.431531 0.907336 Se\n0.342664 0.844266 0.994601 Se\n0.506571 0.111227 0.138550 Se\n0.317961 0.794684 0.220239 Se\n0.029761 0.582883 0.932039 Se\n0.675654 0.186388 0.328851 Se\n0.877558 0.650038 0.284115 Se\n0.092174 0.549105 0.667147 Se\n0.074481 0.429206 0.576571 Se\n0.667117 0.220239 0.794684 Se\n0.818469 0.994601 0.844266 Se\n0.939076 0.016115 0.596848 Se\n0.977630 0.175939 0.679761 Se\n0.359712 0.149213 0.863340 Se\n0.919742 0.576571 0.429206 Se\n0.820794 0.175519 0.330258 Se\n0.560821 0.717557 0.493141 Se\n0.627735 0.863340 0.149213 Se\n0.386660 0.622265 0.890288 Se\n0.570239 0.083330 0.272370 Se\n0.965885 0.061711 0.372442 Se\n0.381566 0.439871 0.427061 Se\n0.405734 0.907336 0.431531 Se\n0.166670 0.679761 0.175939 Se\n0.809108 0.328851 0.186388 Se\n",
"nsites": 74,
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"elements": [
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"Se"
],
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"density": 3.4775008789586006,
"density_atomic": 0.02983135987205261,
"volume": 2480.611018652442,
"volume_molar": 20.18728206098918,
"formula_full": "Rb8 Ti4 P12 Se50",
"formula_reduced": "Rb4Ti2P6Se25",
"formula_anonymous": "A2B4C6D25",
"energy": -339.69686458,
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"updated_at": "2021-11-28T01:38:26.989000Z",
"spacegroup": 43
},
{
"id": "mp-1256934",
"created_at": "2022-09-04T14:48:07.791998Z",
"structure_string": "Zn6 Si8 Sn4 O28\n1.0\n4.322717 8.279002 0.000000\n-4.322717 8.279002 0.000000\n0.000000 5.715191 8.504122\nZn Si Sn O\n6 8 4 28\ndirect\n0.048807 0.294629 0.092260 Zn\n0.705371 0.951193 0.407740 Zn\n0.294629 0.048807 0.592260 Zn\n0.405884 0.594116 0.750000 Zn\n0.951193 0.705371 0.907740 Zn\n0.594116 0.405884 0.250000 Zn\n0.507959 0.117699 0.704329 Si\n0.117699 0.507959 0.204329 Si\n0.512087 0.238774 0.108421 Si\n0.238774 0.512087 0.608421 Si\n0.882301 0.492041 0.795671 Si\n0.487913 0.761226 0.891579 Si\n0.761226 0.487913 0.391579 Si\n0.492041 0.882301 0.295671 Si\n0.785505 0.214495 0.750000 Sn\n0.214495 0.785505 0.250000 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.796204 0.339139 0.321959 O\n0.948506 0.869954 0.399964 O\n0.464704 0.654307 0.083289 O\n0.869954 0.948506 0.899964 O\n0.300034 0.887709 0.328328 O\n0.043974 0.526923 0.634671 O\n0.654307 0.464704 0.583289 O\n0.112291 0.699966 0.171672 O\n0.956026 0.473077 0.365329 O\n0.659729 0.684961 0.272250 O\n0.051494 0.130046 0.600036 O\n0.699966 0.112291 0.671672 O\n0.473077 0.956026 0.865329 O\n0.339139 0.796204 0.821959 O\n0.684961 0.659729 0.772250 O\n0.887709 0.300034 0.828328 O\n0.904784 0.500326 0.940681 O\n0.340271 0.315039 0.727750 O\n0.499674 0.095216 0.559319 O\n0.315039 0.340271 0.227750 O\n0.526923 0.043974 0.134671 O\n0.130046 0.051494 0.100036 O\n0.500326 0.904784 0.440681 O\n0.535296 0.345693 0.916711 O\n0.095216 0.499674 0.059319 O\n0.345693 0.535296 0.416711 O\n0.660861 0.203796 0.178041 O\n0.203796 0.660861 0.678041 O\n",
"nsites": 46,
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],
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"volume": 608.6873401838615,
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"formula_full": "Zn6 Si8 Sn4 O28",
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"spacegroup": 15
},
{
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"structure_string": "Nd2 Fe4\n1.0\n0.000000 3.722171 3.722171\n3.722171 0.000000 3.722171\n3.722171 3.722171 0.000000\nNd Fe\n2 4\ndirect\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Nd\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.125000 0.625000 0.625000 Fe\n0.625000 0.625000 0.625000 Fe\n",
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"formula_full": "Nd2 Fe4",
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{
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{
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{
"id": "mp-685609",
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"structure_string": "Cs20 Mo12 N30\n1.0\n10.350831 -6.661547 0.000000\n10.350831 6.661547 0.000000\n6.063619 0.000000 10.712069\nCs Mo N\n20 12 30\ndirect\n0.443508 0.556856 0.174505 Cs\n0.174505 0.443508 0.556856 Cs\n0.556856 0.174505 0.443508 Cs\n0.250000 0.422828 0.077172 Cs\n0.077172 0.250000 0.422828 Cs\n0.422828 0.077172 0.250000 Cs\n0.056492 0.325495 0.943144 Cs\n0.943144 0.056492 0.325495 Cs\n0.325495 0.943144 0.056492 Cs\n0.000000 0.000000 0.000000 Cs\n0.674505 0.056856 0.943508 Cs\n0.056856 0.943508 0.674505 Cs\n0.943508 0.674505 0.056856 Cs\n0.577172 0.922828 0.750000 Cs\n0.922828 0.750000 0.577172 Cs\n0.750000 0.577172 0.922828 Cs\n0.443144 0.825495 0.556492 Cs\n0.825495 0.556492 0.443144 Cs\n0.556492 0.443144 0.825495 Cs\n0.500000 0.500000 0.500000 Cs\n0.253365 0.793587 0.400946 Mo\n0.793587 0.400946 0.253365 Mo\n0.400946 0.253365 0.793587 Mo\n0.706413 0.246635 0.099054 Mo\n0.900946 0.293587 0.753365 Mo\n0.246635 0.099054 0.706413 Mo\n0.753365 0.900946 0.293587 Mo\n0.099054 0.706413 0.246635 Mo\n0.293587 0.753365 0.900946 Mo\n0.599054 0.746635 0.206413 Mo\n0.206413 0.599054 0.746635 Mo\n0.746635 0.206413 0.599054 Mo\n0.427403 0.764194 0.305754 N\n0.305754 0.427403 0.764194 N\n0.764194 0.305754 0.427403 N\n0.106878 0.545599 0.312067 N\n0.250000 0.668009 0.831991 N\n0.545599 0.312067 0.106878 N\n0.954401 0.393122 0.187933 N\n0.831991 0.250000 0.668009 N\n0.312067 0.106878 0.545599 N\n0.393122 0.187933 0.954401 N\n0.668009 0.831991 0.250000 N\n0.187933 0.954401 0.393122 N\n0.805754 0.264194 0.927403 N\n0.072597 0.194246 0.735806 N\n0.735806 0.072597 0.194246 N\n0.264194 0.927403 0.805754 N\n0.927403 0.805754 0.264194 N\n0.194246 0.735806 0.072597 N\n0.812067 0.045599 0.606878 N\n0.331991 0.168009 0.750000 N\n0.606878 0.812067 0.045599 N\n0.687933 0.893122 0.454401 N\n0.168009 0.750000 0.331991 N\n0.045599 0.606878 0.812067 N\n0.454401 0.687933 0.893122 N\n0.750000 0.331991 0.168009 N\n0.893122 0.454401 0.687933 N\n0.235806 0.694246 0.572597 N\n0.694246 0.572597 0.235806 N\n0.572597 0.235806 0.694246 N\n",
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},
{
"id": "mp-1251404",
"created_at": "2022-09-04T14:48:07.806436Z",
"structure_string": "Fe13 Si2 Sb2 O28\n1.0\n5.541794 0.017905 1.078572\n1.663482 8.789432 0.630075\n-0.430209 0.394611 11.567308\nFe Si Sb O\n13 2 2 28\ndirect\n0.931181 0.658440 0.696523 Fe\n0.664814 0.338282 0.131040 Fe\n0.331145 0.379567 0.723966 Fe\n0.069595 0.339998 0.303766 Fe\n0.336018 0.660113 0.869308 Fe\n0.245379 0.064907 0.450188 Fe\n0.226598 0.652596 0.165567 Fe\n0.000581 0.999227 0.000180 Fe\n0.442854 0.986884 0.147601 Fe\n0.774109 0.345995 0.834798 Fe\n0.669750 0.618766 0.276426 Fe\n0.558237 0.011478 0.852740 Fe\n0.755611 0.933472 0.550107 Fe\n0.225213 0.310191 0.009166 Si\n0.775702 0.688188 0.991175 Si\n0.887669 0.978696 0.282302 Sb\n0.113324 0.019715 0.718026 Sb\n0.727820 0.388443 0.275115 O\n0.207077 0.289621 0.433510 O\n0.929338 0.352510 0.001189 O\n0.300634 0.123397 0.007281 O\n0.793849 0.708775 0.566749 O\n0.273003 0.609924 0.725223 O\n0.944324 0.099919 0.580744 O\n0.056685 0.898462 0.419549 O\n0.700367 0.874977 0.993080 O\n0.138983 0.881807 0.152139 O\n0.306474 0.366832 0.128989 O\n0.001967 0.559748 0.288366 O\n0.386451 0.949329 0.594378 O\n0.736665 0.113560 0.148534 O\n0.613611 0.603325 0.100950 O\n0.071578 0.645867 0.999139 O\n0.264345 0.884822 0.851791 O\n0.862006 0.116649 0.848182 O\n0.614532 0.049044 0.405936 O\n0.133097 0.124477 0.274589 O\n0.867833 0.873932 0.725739 O\n0.387304 0.395043 0.899401 O\n0.327141 0.164712 0.750431 O\n0.640998 0.358616 0.678332 O\n0.694381 0.631560 0.871357 O\n0.673910 0.833657 0.249900 O\n0.998916 0.438628 0.712032 O\n0.359960 0.639778 0.322007 O\n",
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]
}