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{
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"results": [
{
"id": "mp-25831",
"created_at": "2022-09-04T14:40:14.012769Z",
"structure_string": "Li2 Mn2 P2 O8\n1.0\n4.628585 0.000000 0.000000\n-1.320658 5.142043 0.000000\n-1.866401 -0.507547 7.360895\nLi Mn P O\n2 2 2 8\ndirect\n0.725961 0.717463 0.986749 Li\n0.274039 0.282537 0.013251 Li\n0.054393 0.238168 0.394344 Mn\n0.945607 0.761832 0.605656 Mn\n0.647014 0.193810 0.743201 P\n0.352986 0.806190 0.256799 P\n0.840470 0.377110 0.629455 O\n0.686820 0.914375 0.381140 O\n0.159530 0.622890 0.370545 O\n0.313180 0.085625 0.618860 O\n0.204982 0.038024 0.202503 O\n0.637761 0.343091 0.913642 O\n0.362239 0.656909 0.086358 O\n0.795018 0.961976 0.797497 O\n",
"nsites": 14,
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"formula_full": "Li2 Mn2 P2 O8",
"formula_reduced": "LiMnPO4",
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"spacegroup": 2
},
{
"id": "mp-1112944",
"created_at": "2022-09-04T14:40:14.018621Z",
"structure_string": "Cs2 Nd1 Ag1 Br6\n1.0\n0.000000 5.776443 5.776443\n5.776443 0.000000 5.776443\n5.776443 5.776443 0.000000\nCs Nd Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ag\n0.750070 0.249930 0.249930 Br\n0.249930 0.249930 0.750070 Br\n0.249930 0.750070 0.750070 Br\n0.249930 0.750070 0.249930 Br\n0.750070 0.249930 0.750070 Br\n0.750070 0.750070 0.249930 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Nd",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Cs-Nd",
"density": 4.296186094379305,
"density_atomic": 0.025941108350431064,
"volume": 385.48854061718725,
"volume_molar": 23.21466252963679,
"formula_full": "Cs2 Nd1 Ag1 Br6",
"formula_reduced": "Cs2NdAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.2210278,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.619000Z",
"spacegroup": 225
},
{
"id": "mp-1112652",
"created_at": "2022-09-04T14:40:13.984326Z",
"structure_string": "Cs3 La1 Cl6\n1.0\n0.000000 6.070143 6.070143\n6.070143 0.000000 6.070143\n6.070143 6.070143 0.000000\nCs La Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 La\n0.771165 0.228835 0.228835 Cl\n0.228835 0.228835 0.771165 Cl\n0.228835 0.771165 0.771165 Cl\n0.228835 0.771165 0.228835 Cl\n0.771165 0.228835 0.771165 Cl\n0.771165 0.771165 0.228835 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"La",
"Cl"
],
"chemical_system": "Cl-Cs-La",
"density": 2.7853535771855293,
"density_atomic": 0.022354926047446565,
"volume": 447.3286996689584,
"volume_molar": 26.938763953942328,
"formula_full": "Cs3 La1 Cl6",
"formula_reduced": "Cs3LaCl6",
"formula_anonymous": "AB3C6",
"energy": -43.65400873,
"energy_per_atom": -4.3654008730000005,
"energy_above_hull": null,
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"energy_uncorrected": -39.97000873,
"band_gap": 4.7152,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.480000Z",
"spacegroup": 225
},
{
"id": "mp-1215410",
"created_at": "2022-09-04T14:40:13.993127Z",
"structure_string": "Zn2 Te1 O1\n1.0\n-2.694040 -2.694040 0.000000\n0.000000 2.694041 -2.694040\n2.817459 -2.817459 -5.511500\nZn Te O\n2 1 1\ndirect\n0.019167 0.038333 0.942500 Zn\n0.476224 0.952449 0.571327 Zn\n0.879764 0.759527 0.360709 Te\n0.374845 0.749691 0.875464 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Te",
"O"
],
"chemical_system": "O-Te-Zn",
"density": 5.632708263064309,
"density_atomic": 0.04944433120044245,
"volume": 80.89906168989108,
"volume_molar": 12.17963842121119,
"formula_full": "Zn2 Te1 O1",
"formula_reduced": "Zn2TeO",
"formula_anonymous": "ABC2",
"energy": -14.13774744,
"energy_per_atom": -3.53443686,
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"energy_uncorrected": -13.02874744,
"band_gap": 0.0,
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"total_magnetization": 0.0001402,
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"updated_at": "2021-11-28T01:34:51.241000Z",
"spacegroup": 160
},
{
"id": "mp-1333398",
"created_at": "2022-09-04T14:40:14.003790Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.446027 0.000000 0.000000\n-4.033952 7.991696 0.000000\n-0.112313 -4.560371 13.968896\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.255353 0.520146 0.331906 Li\n0.796021 0.717801 0.132672 Li\n0.295172 0.216418 0.632377 Li\n0.724773 0.390144 0.460327 Li\n0.225400 0.889029 0.961015 Li\n0.757471 0.018404 0.832975 Li\n0.242657 0.981822 0.167785 Li\n0.773697 0.108361 0.038332 Li\n0.275113 0.611372 0.539138 Li\n0.703027 0.781563 0.367823 Li\n0.204363 0.282032 0.868470 Li\n0.743485 0.480703 0.668082 Li\n0.977659 0.631324 0.325735 Mn\n0.221901 0.363779 0.073652 Mn\n0.281138 0.138252 0.424095 Mn\n0.721361 0.863482 0.575986 Mn\n0.478571 0.128377 0.825881 V\n0.781720 0.637834 0.927080 V\n0.521378 0.871722 0.173732 V\n0.024711 0.372214 0.675345 V\n0.085818 0.623894 0.124714 P\n0.022789 0.271896 0.478094 P\n0.519181 0.479600 0.268300 P\n0.022535 0.979579 0.770652 P\n0.587717 0.124978 0.625842 P\n0.521063 0.770978 0.978490 P\n0.481359 0.231742 0.020254 P\n0.416215 0.875896 0.375736 P\n0.971798 0.016564 0.229470 P\n0.477083 0.519473 0.730573 P\n0.979468 0.732943 0.521199 P\n0.916178 0.375042 0.875806 P\n0.258671 0.796700 0.103761 O\n0.067861 0.572133 0.231750 O\n0.614991 0.825166 0.077108 O\n0.117551 0.326374 0.576407 O\n0.473021 0.633990 0.266678 O\n0.091597 0.476963 0.096763 O\n0.183040 0.301274 0.431748 O\n0.713744 0.550996 0.249954 O\n0.220485 0.052345 0.754449 O\n0.499918 0.364946 0.371455 O\n0.387098 0.380600 0.194115 O\n0.762122 0.295901 0.605278 O\n0.927990 0.672124 0.061480 O\n0.430483 0.173281 0.565228 O\n0.100013 0.112382 0.303773 O\n0.572029 0.072056 0.734217 O\n0.929990 0.397181 0.413460 O\n0.427035 0.894958 0.916090 O\n0.991977 0.124651 0.126186 O\n0.615482 0.418050 0.002795 O\n0.114904 0.916939 0.505222 O\n0.979039 0.135265 0.768873 O\n0.323007 0.199702 0.068198 O\n0.407415 0.023233 0.402352 O\n0.594223 0.977688 0.598346 O\n0.681277 0.806107 0.931829 O\n0.015630 0.856878 0.232238 O\n0.885631 0.089647 0.493096 O\n0.387239 0.587526 0.992903 O\n0.999197 0.863033 0.873273 O\n0.575655 0.110205 0.083188 O\n0.071407 0.608272 0.584379 O\n0.430966 0.928144 0.267365 O\n0.895376 0.884028 0.695444 O\n0.578246 0.833398 0.436875 O\n0.074980 0.327890 0.939083 O\n0.247075 0.703097 0.397197 O\n0.606894 0.613567 0.806384 O\n0.495120 0.632613 0.628208 O\n0.775001 0.942437 0.247600 O\n0.279646 0.445732 0.748789 O\n0.820648 0.701789 0.569895 O\n0.906742 0.519920 0.901128 O\n0.522812 0.363719 0.733142 O\n0.879251 0.673667 0.424754 O\n0.385426 0.177050 0.922143 O\n0.933619 0.426390 0.768061 O\n0.742305 0.202635 0.895803 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.899669482754849,
"density_atomic": 0.08484699826747603,
"volume": 942.8736623988027,
"volume_molar": 7.097647392327886,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -492.01664158,
"energy_per_atom": -6.15020801975,
"energy_above_hull": null,
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"energy_uncorrected": -445.56864158,
"band_gap": 0.1311,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.788000Z",
"spacegroup": 1
},
{
"id": "mp-1226051",
"created_at": "2022-09-04T14:40:14.005949Z",
"structure_string": "Cr6 C3 N1\n1.0\n1.401306 4.604046 0.000000\n-1.401306 4.604046 0.000000\n0.000000 0.081269 6.913737\nCr C N\n6 3 1\ndirect\n0.598273 0.598273 0.244952 Cr\n0.401727 0.401727 0.755048 Cr\n0.857462 0.857462 0.434077 Cr\n0.142538 0.142538 0.565923 Cr\n0.852593 0.852593 0.075795 Cr\n0.147407 0.147407 0.924205 Cr\n0.500000 0.500000 0.500000 C\n0.247781 0.247781 0.252636 C\n0.752219 0.752219 0.747364 C\n0.500000 0.500000 0.000000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cr",
"C",
"N"
],
"chemical_system": "C-Cr-N",
"density": 6.738460034609434,
"density_atomic": 0.11209455412138834,
"volume": 89.2103999019515,
"volume_molar": 5.372375854654423,
"formula_full": "Cr6 C3 N1",
"formula_reduced": "Cr6C3N",
"formula_anonymous": "AB3C6",
"energy": -95.92067872,
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"energy_above_hull": null,
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"energy_uncorrected": -95.55967872,
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"updated_at": "2021-11-28T01:34:53.030000Z",
"spacegroup": 12
},
{
"id": "mp-753813",
"created_at": "2022-09-04T14:40:14.006390Z",
"structure_string": "Ca2 Cl4 O12\n1.0\n0.000000 5.705693 6.130461\n3.672488 0.000000 6.130461\n3.672488 5.705693 0.000000\nCa Cl O\n2 4 12\ndirect\n0.001025 0.498975 0.498975 Ca\n0.751025 0.248975 0.248975 Ca\n0.400935 0.637792 0.989912 Cl\n0.612208 0.849065 0.278640 Cl\n0.260088 0.278640 0.849065 Cl\n0.971360 0.989912 0.637792 Cl\n0.365118 0.517214 0.222215 O\n0.186451 0.897270 0.066172 O\n0.616175 0.628854 0.903174 O\n0.621146 0.633825 0.398203 O\n0.027785 0.354547 0.884882 O\n0.352730 0.063549 0.399893 O\n0.183828 0.399893 0.063549 O\n0.732786 0.884882 0.354547 O\n0.346826 0.398203 0.633825 O\n0.851797 0.903174 0.628854 O\n0.850107 0.066172 0.897270 O\n0.895453 0.222215 0.517214 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ca-Cl-O",
"density": 2.6755705048859997,
"density_atomic": 0.07006168690062611,
"volume": 256.9164517196223,
"volume_molar": 8.595483532307274,
"formula_full": "Ca2 Cl4 O12",
"formula_reduced": "Ca(ClO3)2",
"formula_anonymous": "AB2C6",
"energy": -92.08968579,
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"updated_at": "2021-11-28T01:34:56.481000Z",
"spacegroup": 43
},
{
"id": "mp-866192",
"created_at": "2022-09-04T14:40:14.008449Z",
"structure_string": "Li2 Yb1 Sn1\n1.0\n0.000000 3.453121 3.453121\n3.453121 0.000000 3.453121\n3.453121 3.453121 0.000000\nLi Yb Sn\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Li-Sn-Yb",
"density": 6.162863309386871,
"density_atomic": 0.04857296401763277,
"volume": 82.35033790706977,
"volume_molar": 12.398133162748449,
"formula_full": "Li2 Yb1 Sn1",
"formula_reduced": "Li2YbSn",
"formula_anonymous": "ABC2",
"energy": -11.38742805,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:50.062000Z",
"spacegroup": 225
},
{
"id": "mp-1225232",
"created_at": "2022-09-04T14:40:14.009019Z",
"structure_string": "Ga1 Fe19 N5\n1.0\n8.360261 0.000000 0.000000\n0.000000 8.360261 0.000000\n0.000000 0.000000 3.795038\nGa Fe N\n1 19 5\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Fe\n0.704643 0.901536 0.000000 Fe\n0.901536 0.295357 0.000000 Fe\n0.098464 0.704643 0.000000 Fe\n0.295357 0.098464 0.000000 Fe\n0.395803 0.300681 0.500000 Fe\n0.604197 0.699319 0.500000 Fe\n0.800659 0.099477 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.199341 0.900523 0.500000 Fe\n0.699319 0.395803 0.500000 Fe\n0.900523 0.800659 0.500000 Fe\n0.099477 0.199341 0.500000 Fe\n0.300681 0.604197 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.198742 0.399983 0.000000 Fe\n0.399983 0.801258 0.000000 Fe\n0.600017 0.198742 0.000000 Fe\n0.801258 0.600017 0.000000 Fe\n0.500000 0.500000 0.500000 N\n0.701181 0.900844 0.500000 N\n0.900844 0.298819 0.500000 N\n0.099156 0.701181 0.500000 N\n0.298819 0.099156 0.500000 N\n",
"nsites": 25,
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"elements": [
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"density": 7.517408230880101,
"density_atomic": 0.09425061829518455,
"volume": 265.2502493055507,
"volume_molar": 6.389497351772475,
"formula_full": "Ga1 Fe19 N5",
"formula_reduced": "GaFe19N5",
"formula_anonymous": "AB5C19",
"energy": -202.50454694,
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"updated_at": "2021-11-28T01:34:56.062000Z",
"spacegroup": 83
},
{
"id": "mp-1222469",
"created_at": "2022-09-04T14:40:14.015029Z",
"structure_string": "Li1 Al1 Si2 O6\n1.0\n-2.650228 -4.590329 0.000000\n-5.270421 -0.017340 0.000000\n0.000000 0.000000 -5.540645\nLi Al Si O\n1 1 2 6\ndirect\n0.000000 0.000000 0.666667 Li\n0.500000 0.000000 0.666667 Al\n0.000000 0.500000 0.999317 Si\n0.500000 0.500000 0.334016 Si\n0.227220 0.545561 0.166667 O\n0.615393 0.208203 0.501385 O\n0.176404 0.208203 0.831948 O\n0.772780 0.454439 0.166667 O\n0.384607 0.791797 0.501385 O\n0.823596 0.791797 0.831948 O\n",
"nsites": 10,
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"elements": [
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"Si",
"O"
],
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"density": 2.309661195595685,
"density_atomic": 0.0747439917345096,
"volume": 133.79001800599525,
"volume_molar": 8.05702320715038,
"formula_full": "Li1 Al1 Si2 O6",
"formula_reduced": "LiAl(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -78.46857136,
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"updated_at": "2021-11-28T01:34:51.250000Z",
"spacegroup": 21
},
{
"id": "mp-1175061",
"created_at": "2022-09-04T14:40:14.019953Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.983731 0.000000 0.000000\n0.068471 5.070091 0.000000\n0.415846 0.579096 14.362160\nLi Mn Co O\n7 2 3 12\ndirect\n0.003897 0.339182 0.172147 Li\n0.509223 0.185432 0.334626 Li\n0.991913 0.996096 0.500584 Li\n0.497109 0.833073 0.665514 Li\n0.999068 0.667725 0.832204 Li\n0.495893 0.493619 0.996988 Li\n0.988300 0.650679 0.331709 Li\n0.004718 0.004901 0.000124 Mn\n0.507057 0.825701 0.173458 Mn\n0.496381 0.503181 0.493134 Co\n0.995843 0.337677 0.664059 Co\n0.496067 0.170302 0.830501 Co\n0.544653 0.145584 0.083304 O\n0.992550 0.976605 0.241500 O\n0.499057 0.797188 0.428204 O\n0.034262 0.645749 0.583244 O\n0.493788 0.482906 0.750337 O\n0.987583 0.319027 0.915302 O\n0.494366 0.517383 0.244229 O\n0.968685 0.338457 0.424239 O\n0.506732 0.199731 0.581264 O\n0.005169 0.020924 0.747482 O\n0.465277 0.852715 0.914952 O\n0.022409 0.696162 0.090894 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.029721330548656,
"density_atomic": 0.11046280326033528,
"volume": 217.26770724293092,
"volume_molar": 5.451736315080839,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.67855489,
"energy_per_atom": -6.528273120416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.18455489,
"band_gap": 0.092,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9938797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.910000Z",
"spacegroup": 1
},
{
"id": "mp-1226488",
"created_at": "2022-09-04T14:40:14.024432Z",
"structure_string": "Ce1 Zr1 O4\n1.0\n6.164669 -1.888405 0.000000\n6.164669 1.888405 0.000000\n5.586200 0.000000 3.219253\nCe Zr O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Zr\n0.370306 0.370306 0.370306 O\n0.879284 0.879284 0.879284 O\n0.629694 0.629694 0.629694 O\n0.120716 0.120716 0.120716 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Zr",
"O"
],
"chemical_system": "Ce-O-Zr",
"density": 6.543013697268595,
"density_atomic": 0.0800499824468872,
"volume": 74.95317071407196,
"volume_molar": 7.522975740807518,
"formula_full": "Ce1 Zr1 O4",
"formula_reduced": "CeZrO4",
"formula_anonymous": "ABC4",
"energy": -57.128777,
"energy_per_atom": -9.521462833333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.38077700000001,
"band_gap": 1.9109,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.674000Z",
"spacegroup": 166
}
]
}