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{
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"results": [
{
"id": "mp-756347",
"created_at": "2022-09-04T14:44:57.033231Z",
"structure_string": "Y4 Pt4 O14\n1.0\n0.000000 5.150637 5.150637\n5.150637 0.000000 5.150637\n5.150637 5.150637 0.000000\nY Pt O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Y\n0.125000 0.125000 0.625000 Y\n0.625000 0.125000 0.125000 Y\n0.125000 0.125000 0.125000 Y\n0.625000 0.625000 0.625000 Pt\n0.125000 0.625000 0.625000 Pt\n0.625000 0.625000 0.125000 Pt\n0.625000 0.125000 0.625000 Pt\n0.284123 0.715877 0.715877 O\n0.534123 0.965877 0.965877 O\n0.715877 0.715877 0.284123 O\n0.284123 0.284123 0.715877 O\n0.000000 0.000000 0.000000 O\n0.284123 0.715877 0.284123 O\n0.715877 0.284123 0.715877 O\n0.965877 0.534123 0.965877 O\n0.534123 0.534123 0.965877 O\n0.965877 0.965877 0.534123 O\n0.250000 0.250000 0.250000 O\n0.534123 0.965877 0.534123 O\n0.715877 0.284123 0.284123 O\n0.965877 0.534123 0.534123 O\n",
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"density": 8.263414399152575,
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"updated_at": "2021-11-28T01:36:47.732000Z",
"spacegroup": 227
},
{
"id": "mp-762649",
"created_at": "2022-09-04T14:44:57.038390Z",
"structure_string": "Na3 Li1 Mn5 O9\n1.0\n5.341104 0.000000 0.000000\n-2.587435 4.684178 0.000000\n-2.655900 -1.473977 7.912902\nNa Li Mn O\n3 1 5 9\ndirect\n0.298071 0.151378 0.478702 Na\n0.642632 0.821420 0.481712 Na\n0.967393 0.474354 0.479822 Na\n0.771361 0.051084 0.169480 Li\n0.447001 0.396235 0.154053 Mn\n0.109173 0.734144 0.153703 Mn\n0.198978 0.930441 0.819494 Mn\n0.528112 0.602426 0.820143 Mn\n0.867645 0.269989 0.823679 Mn\n0.674774 0.394470 0.993228 O\n0.322958 0.678446 0.962930 O\n0.830690 0.736863 0.284059 O\n0.494072 0.073441 0.284093 O\n0.198657 0.448214 0.267108 O\n0.431273 0.876583 0.693547 O\n0.748617 0.555413 0.687791 O\n0.109882 0.197467 0.687867 O\n0.049934 0.017880 0.993181 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-Na-O",
"density": 4.148572881989059,
"density_atomic": 0.0909226936475148,
"volume": 197.9703776681059,
"volume_molar": 6.623363781264968,
"formula_full": "Na3 Li1 Mn5 O9",
"formula_reduced": "Na3LiMn5O9",
"formula_anonymous": "AB3C5D9",
"energy": -132.21333493,
"energy_per_atom": -7.345185273888889,
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"updated_at": "2021-11-28T01:36:49.778000Z",
"spacegroup": 1
},
{
"id": "mp-760948",
"created_at": "2022-09-04T14:44:57.045940Z",
"structure_string": "Li4 Ti3 Mn2 Nb3 O16\n1.0\n3.013772 5.294655 0.000000\n-3.013772 5.294655 0.000000\n0.000000 0.064494 10.129730\nLi Ti Mn Nb O\n4 3 2 3 16\ndirect\n0.666663 0.666663 0.895811 Li\n0.006982 0.006982 0.996567 Li\n0.004793 0.004793 0.497319 Li\n0.331549 0.331549 0.388364 Li\n0.831091 0.337030 0.216014 Ti\n0.337030 0.831091 0.216014 Ti\n0.164270 0.164270 0.721606 Ti\n0.672452 0.672452 0.495395 Mn\n0.333002 0.333002 0.000573 Mn\n0.831270 0.831270 0.214959 Nb\n0.645567 0.188327 0.710954 Nb\n0.188327 0.645567 0.710954 Nb\n0.840279 0.315091 0.606663 O\n0.518205 0.518205 0.323393 O\n0.665869 0.665869 0.105986 O\n0.002330 0.002330 0.316226 O\n0.003874 0.003874 0.815277 O\n0.315091 0.840279 0.606663 O\n0.968624 0.511839 0.327532 O\n0.511839 0.968624 0.327532 O\n0.154891 0.154891 0.109740 O\n0.847097 0.847097 0.598867 O\n0.479625 0.032278 0.825036 O\n0.032278 0.479625 0.825036 O\n0.314636 0.314636 0.596266 O\n0.691606 0.157486 0.105619 O\n0.484705 0.484705 0.847824 O\n0.157486 0.691606 0.105619 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Ti",
"Mn",
"Nb",
"O"
],
"chemical_system": "Li-Mn-Nb-O-Ti",
"density": 4.1911871485113945,
"density_atomic": 0.08661280537521109,
"volume": 323.2778326334377,
"volume_molar": 6.952945045379584,
"formula_full": "Li4 Ti3 Mn2 Nb3 O16",
"formula_reduced": "Li4Ti3Mn2Nb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -238.76109685,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.990000Z",
"spacegroup": 8
},
{
"id": "mp-753657",
"created_at": "2022-09-04T14:44:57.047409Z",
"structure_string": "Ti1 O1 F1\n1.0\n2.882854 0.000000 0.000000\n0.000000 2.882854 0.000000\n0.000000 0.000000 3.968788\nTi O F\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 F\n",
"nsites": 3,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-O-Ti",
"density": 4.171728179175437,
"density_atomic": 0.09095321540376819,
"volume": 32.983990578915915,
"volume_molar": 6.621141136424851,
"formula_full": "Ti1 O1 F1",
"formula_reduced": "TiOF",
"formula_anonymous": "ABC",
"energy": -25.1449414,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.478000Z",
"spacegroup": 123
},
{
"id": "mp-13504",
"created_at": "2022-09-04T14:44:57.071266Z",
"structure_string": "Ce2 Al8 Co2\n1.0\n4.045434 0.000000 0.000000\n0.000000 6.821246 0.000000\n0.000000 0.000000 7.614856\nCe Al Co\n2 8 2\ndirect\n0.000000 0.615503 0.750000 Ce\n0.000000 0.384497 0.250000 Ce\n0.500000 0.302142 0.569044 Al\n0.500000 0.697858 0.430956 Al\n0.500000 0.302142 0.930956 Al\n0.500000 0.697858 0.069044 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.044908 0.250000 Al\n0.500000 0.955093 0.750000 Al\n0.000000 0.193624 0.750000 Co\n0.000000 0.806376 0.250000 Co\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Co"
],
"chemical_system": "Al-Ce-Co",
"density": 4.851679101022611,
"density_atomic": 0.057107180500152614,
"volume": 210.13119357149722,
"volume_molar": 10.545330214619694,
"formula_full": "Ce2 Al8 Co2",
"formula_reduced": "CeAl4Co",
"formula_anonymous": "ABC4",
"energy": -61.97690594000001,
"energy_per_atom": -5.164742161666667,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.903000Z",
"spacegroup": 51
},
{
"id": "mp-1228990",
"created_at": "2022-09-04T14:44:57.051532Z",
"structure_string": "Ba2 Ca4 Tm20 O36\n1.0\n0.000262 0.001086 -3.341083\n-17.625166 -0.011973 0.001275\n-8.802183 15.252480 -0.004432\nBa Ca Tm O\n2 4 20 36\ndirect\n0.341353 0.335776 0.330606 Ba\n0.842507 0.667289 0.668926 Ba\n0.784615 0.674504 0.328735 Ca\n0.784017 0.994404 0.674700 Ca\n0.782599 0.332716 0.994293 Ca\n0.283542 0.672119 0.003613 Ca\n0.286304 0.436657 0.779454 Tm\n0.285789 0.783639 0.437422 Tm\n0.286256 0.779609 0.785942 Tm\n0.786554 0.565909 0.220228 Tm\n0.786660 0.213884 0.564335 Tm\n0.787101 0.221989 0.213178 Tm\n0.281261 0.101897 0.446349 Tm\n0.280281 0.453172 0.100329 Tm\n0.280621 0.447851 0.450583 Tm\n0.778779 0.898945 0.552363 Tm\n0.781095 0.548815 0.899880 Tm\n0.778688 0.552447 0.549101 Tm\n0.282349 0.768438 0.117082 Tm\n0.281059 0.110547 0.769175 Tm\n0.280657 0.119090 0.110784 Tm\n0.782532 0.232357 0.881662 Tm\n0.782981 0.884524 0.232609 Tm\n0.781716 0.881420 0.886366 Tm\n0.286309 0.322824 0.671834 Tm\n0.285982 0.004359 0.322334 Tm\n0.283092 0.783414 0.312724 O\n0.283167 0.908437 0.779526 O\n0.282519 0.310702 0.905265 O\n0.784726 0.227643 0.684240 O\n0.784666 0.088093 0.226372 O\n0.783217 0.687662 0.093736 O\n0.286295 0.305015 0.508578 O\n0.286411 0.187592 0.304084 O\n0.286126 0.500811 0.194869 O\n0.785011 0.695819 0.496787 O\n0.785811 0.808362 0.693994 O\n0.785902 0.494450 0.809094 O\n0.282224 0.446738 0.974979 O\n0.280060 0.574482 0.450527 O\n0.280353 0.977064 0.573299 O\n0.782117 0.551061 0.025777 O\n0.779689 0.416492 0.561609 O\n0.780965 0.023555 0.415267 O\n0.283353 0.976310 0.196020 O\n0.281622 0.841593 0.974689 O\n0.282824 0.195008 0.828101 O\n0.781163 0.026081 0.819486 O\n0.781189 0.151605 0.024703 O\n0.782366 0.818646 0.157518 O\n0.284409 0.637036 0.818424 O\n0.281039 0.540973 0.638731 O\n0.280930 0.821397 0.540559 O\n0.783440 0.360964 0.181417 O\n0.782658 0.455740 0.364850 O\n0.783517 0.179453 0.457078 O\n0.283964 0.113557 0.639273 O\n0.284111 0.246611 0.111883 O\n0.283928 0.636831 0.252105 O\n0.782982 0.895400 0.361628 O\n0.783354 0.749594 0.887129 O\n0.783197 0.360631 0.743796 O\n",
"nsites": 62,
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],
"chemical_system": "Ba-Ca-O-Tm",
"density": 8.11233273786486,
"density_atomic": 0.06900182395130626,
"volume": 898.5269729065806,
"volume_molar": 8.727509528226022,
"formula_full": "Ba2 Ca4 Tm20 O36",
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"energy": -518.69553109,
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"updated_at": "2021-11-28T01:36:53.600000Z",
"spacegroup": 1
},
{
"id": "mp-1275541",
"created_at": "2022-09-04T14:44:57.305781Z",
"structure_string": "Sr3 Mn2 Cu2 S2 O5\n1.0\n3.920590 0.000118 0.000363\n0.000118 3.920477 0.000356\n1.961587 1.961527 13.760623\nSr Mn Cu S O\n3 2 2 2 5\ndirect\n0.499858 0.499854 0.000273 Sr\n0.359586 0.359591 0.280739 Sr\n0.640450 0.640457 0.719138 Sr\n0.073360 0.073364 0.853481 Mn\n0.926618 0.926626 0.146563 Mn\n0.749945 0.250019 0.499968 Cu\n0.249975 0.749850 0.500034 Cu\n0.800901 0.800894 0.398557 S\n0.199213 0.199206 0.601387 S\n0.999906 0.999940 0.000111 O\n0.916199 0.416117 0.167550 O\n0.416108 0.916219 0.167559 O\n0.083923 0.583951 0.832326 O\n0.583960 0.083911 0.832314 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
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"Mn",
"Cu",
"S",
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],
"chemical_system": "Cu-Mn-O-S-Sr",
"density": 5.055773354213993,
"density_atomic": 0.06619283080805832,
"volume": 211.50326748520988,
"volume_molar": 9.097874628541895,
"formula_full": "Sr3 Mn2 Cu2 S2 O5",
"formula_reduced": "Sr3Mn2Cu2S2O5",
"formula_anonymous": "A2B2C2D3E5",
"energy": -93.70500377,
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"updated_at": "2021-11-28T01:36:46.877000Z",
"spacegroup": 139
},
{
"id": "mp-1029225",
"created_at": "2022-09-04T14:44:57.916647Z",
"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n1.650458 -2.858678 0.000000\n1.650458 2.858678 0.000000\n0.000000 0.000000 41.564501\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.666667 0.333333 0.424444 Te\n0.666667 0.333333 0.517134 Te\n0.666667 0.333333 0.279461 Mo\n0.333333 0.666667 0.093700 W\n0.333333 0.666667 0.470794 W\n0.666667 0.333333 0.658952 W\n0.333333 0.666667 0.319973 Se\n0.333333 0.666667 0.239013 Se\n0.333333 0.666667 0.695886 S\n0.666667 0.333333 0.056727 S\n0.666667 0.333333 0.130703 S\n0.333333 0.666667 0.621962 S\n",
"nsites": 12,
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"elements": [
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"W",
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"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.033269947215394,
"density_atomic": 0.030595599188133368,
"volume": 392.21326983046146,
"volume_molar": 19.683029323824165,
"formula_full": "Te2 Mo1 W3 Se2 S4",
"formula_reduced": "Te2MoW3(SeS2)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -89.01526588,
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"updated_at": "2021-11-28T01:36:51.718000Z",
"spacegroup": 156
},
{
"id": "mp-1113309",
"created_at": "2022-09-04T14:44:58.860216Z",
"structure_string": "Rb2 Cu1 As1 F6\n1.0\n0.000000 4.346781 4.346781\n4.346781 0.000000 4.346781\n4.346781 4.346781 0.000000\nRb Cu As F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 As\n0.758714 0.241286 0.241286 F\n0.241286 0.241286 0.758714 F\n0.241286 0.758714 0.758714 F\n0.241286 0.758714 0.241286 F\n0.758714 0.241286 0.758714 F\n0.758714 0.758714 0.241286 F\n",
"nsites": 10,
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],
"chemical_system": "As-Cu-F-Rb",
"density": 4.280161244001365,
"density_atomic": 0.060878889824753576,
"volume": 164.2605512154718,
"volume_molar": 9.892001607347602,
"formula_full": "Rb2 Cu1 As1 F6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:50.699000Z",
"spacegroup": 225
},
{
"id": "mp-1225860",
"created_at": "2022-09-04T14:44:58.914607Z",
"structure_string": "Cu16 Ge2 Se12\n1.0\n6.418653 3.730171 0.000000\n-6.418653 3.730171 0.000000\n0.000000 0.047284 11.644892\nCu Ge Se\n16 2 12\ndirect\n0.812814 0.187981 0.049595 Cu\n0.810798 0.624358 0.046849 Cu\n0.374889 0.189092 0.048555 Cu\n0.187981 0.812814 0.549595 Cu\n0.189092 0.374889 0.548555 Cu\n0.624358 0.810798 0.546849 Cu\n0.524178 0.488357 0.423484 Cu\n0.522799 0.035060 0.424633 Cu\n0.488357 0.524178 0.923484 Cu\n0.035060 0.522799 0.924633 Cu\n0.468197 0.527420 0.172767 Cu\n0.478225 0.950004 0.182278 Cu\n0.059824 0.523927 0.172788 Cu\n0.527420 0.468197 0.672767 Cu\n0.523927 0.059824 0.672788 Cu\n0.950004 0.478225 0.682278 Cu\n0.992454 0.993898 0.303726 Ge\n0.993898 0.992454 0.803726 Ge\n0.342817 0.687705 0.043407 Se\n0.687705 0.342817 0.543407 Se\n0.000597 0.000579 0.507119 Se\n0.000579 0.000597 0.007119 Se\n0.317527 0.659144 0.409983 Se\n0.659144 0.317527 0.909983 Se\n0.819493 0.183060 0.259215 Se\n0.815516 0.634033 0.256627 Se\n0.355756 0.179502 0.258974 Se\n0.183060 0.819493 0.759215 Se\n0.179502 0.355756 0.758974 Se\n0.634033 0.815516 0.756627 Se\n",
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"elements": [
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{
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{
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}
]
}