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{
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"results": [
{
"id": "mp-1212134",
"created_at": "2022-09-04T14:44:28.158226Z",
"structure_string": "K4 C14 N8 O2\n1.0\n4.175960 -0.028790 -0.403494\n-0.283795 7.965984 -1.361523\n-0.337393 0.052106 14.920278\nK C N O\n4 14 8 2\ndirect\n0.307489 0.122318 0.625731 K\n0.692511 0.877682 0.374269 K\n0.186419 0.897104 0.121596 K\n0.813581 0.102896 0.878404 K\n0.685223 0.526650 0.180796 C\n0.314777 0.473350 0.819204 C\n0.658474 0.351974 0.173667 C\n0.341526 0.648026 0.826333 C\n0.118878 0.221391 0.382247 C\n0.881122 0.778609 0.617753 C\n0.003263 0.671221 0.676787 C\n0.996737 0.328779 0.323213 C\n0.792196 0.252234 0.240637 C\n0.207804 0.747766 0.759363 C\n0.098709 0.498202 0.346397 C\n0.901291 0.501798 0.653603 C\n0.479809 0.264843 0.093686 C\n0.520191 0.735157 0.906314 C\n0.304782 0.327098 0.817706 N\n0.695218 0.672902 0.182294 N\n0.218664 0.126357 0.429489 N\n0.781336 0.873643 0.570511 N\n0.329620 0.189587 0.027084 N\n0.670380 0.810413 0.972916 N\n0.191472 0.639107 0.368145 N\n0.808528 0.360893 0.631855 N\n0.731880 0.093843 0.225818 O\n0.268120 0.906157 0.774182 O\n",
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"formula_full": "K4 C14 N8 O2",
"formula_reduced": "K2C7N4O",
"formula_anonymous": "AB2C4D7",
"energy": -218.72547188,
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"spacegroup": 2
},
{
"id": "mp-1102545",
"created_at": "2022-09-04T14:44:28.158107Z",
"structure_string": "Hf2 Tl4 Se6\n1.0\n3.943380 0.000000 0.000000\n0.000000 8.262904 0.000000\n0.000000 1.386562 10.735073\nHf Tl Se\n2 4 6\ndirect\n0.250000 0.591146 0.334696 Hf\n0.750000 0.408854 0.665304 Hf\n0.250000 0.936488 0.658237 Tl\n0.750000 0.063512 0.341763 Tl\n0.250000 0.251269 0.000429 Tl\n0.750000 0.748731 0.999571 Tl\n0.250000 0.866652 0.192426 Se\n0.750000 0.133348 0.807574 Se\n0.250000 0.546007 0.786309 Se\n0.750000 0.453993 0.213691 Se\n0.250000 0.312094 0.514900 Se\n0.750000 0.687906 0.485100 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Hf",
"Tl",
"Se"
],
"chemical_system": "Hf-Se-Tl",
"density": 7.8247767630540235,
"density_atomic": 0.03430638107734045,
"volume": 349.78915359644463,
"volume_molar": 17.553995993992082,
"formula_full": "Hf2 Tl4 Se6",
"formula_reduced": "HfTl2Se3",
"formula_anonymous": "AB2C3",
"energy": -63.84372746,
"energy_per_atom": -5.320310621666667,
"energy_above_hull": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.143000Z",
"spacegroup": 11
},
{
"id": "mp-1216142",
"created_at": "2022-09-04T14:44:28.159335Z",
"structure_string": "Y2 Ti1 Cu1 O6\n1.0\n-0.000306 -3.633836 0.000013\n-3.146839 -1.817183 0.000013\n0.000027 0.000046 -11.340971\nY Ti Cu O\n2 1 1 6\ndirect\n0.999996 0.999996 0.271905 Y\n0.999985 0.999985 0.724002 Y\n0.333400 0.333399 0.997856 Ti\n0.666664 0.666664 0.498036 Cu\n0.333331 0.333331 0.162248 O\n0.666681 0.666681 0.666268 O\n0.000035 0.000035 0.998094 O\n0.999893 0.999893 0.497994 O\n0.666696 0.666696 0.329752 O\n0.333319 0.333319 0.833846 O\n",
"nsites": 10,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-O-Ti-Y",
"density": 4.932762396404424,
"density_atomic": 0.077113609553184,
"volume": 129.67879545442835,
"volume_molar": 7.809439598138157,
"formula_full": "Y2 Ti1 Cu1 O6",
"formula_reduced": "Y2TiCuO6",
"formula_anonymous": "ABC2D6",
"energy": -85.58035719,
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"updated_at": "2021-11-28T01:36:41.744000Z",
"spacegroup": 187
},
{
"id": "mp-1099277",
"created_at": "2022-09-04T14:44:28.161858Z",
"structure_string": "Li1 Mg6 Fe1\n1.0\n3.133517 -5.183800 0.000000\n3.133517 5.183800 0.000000\n0.000000 0.000000 4.912479\nLi Mg Fe\n1 6 1\ndirect\n0.667432 0.332568 0.500000 Li\n0.833405 0.653024 0.000000 Mg\n0.346976 0.166595 0.000000 Mg\n0.338071 0.661929 0.000000 Mg\n0.670354 0.861535 0.500000 Mg\n0.138465 0.329646 0.500000 Mg\n0.160045 0.839955 0.500000 Mg\n0.845252 0.154748 0.000000 Fe\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Fe"
],
"chemical_system": "Fe-Li-Mg",
"density": 2.170629576966216,
"density_atomic": 0.05012784006913048,
"volume": 159.59195506862716,
"volume_molar": 12.013565219835852,
"formula_full": "Li1 Mg6 Fe1",
"formula_reduced": "LiMg6Fe",
"formula_anonymous": "ABC6",
"energy": -18.85806012,
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"updated_at": "2021-11-28T01:36:42.220000Z",
"spacegroup": 38
},
{
"id": "mp-1175063",
"created_at": "2022-09-04T14:44:28.166926Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.031676 0.000000 0.000000\n-1.624123 4.850378 0.000000\n-0.231245 -0.275977 8.838806\nLi Mn Co O\n7 2 3 12\ndirect\n0.999009 0.499248 0.174798 Li\n0.505053 0.508051 0.347179 Li\n0.989631 0.493433 0.507032 Li\n0.512601 0.505183 0.650321 Li\n0.002591 0.503064 0.824462 Li\n0.494044 0.497920 0.997592 Li\n0.509155 0.001713 0.498624 Li\n0.990114 0.988780 0.999619 Mn\n0.498500 0.999252 0.170753 Mn\n0.020818 0.015957 0.350645 Co\n0.995983 0.998459 0.665345 Co\n0.498018 0.995919 0.820168 Co\n0.241283 0.771390 0.006672 O\n0.757472 0.786484 0.160578 O\n0.270715 0.779591 0.316140 O\n0.783321 0.771047 0.504909 O\n0.247391 0.776301 0.675445 O\n0.750264 0.755226 0.845972 O\n0.740409 0.235959 0.316633 O\n0.242895 0.257143 0.492626 O\n0.758840 0.223064 0.673861 O\n0.213707 0.210645 0.842185 O\n0.732255 0.206274 0.002923 O\n0.245930 0.219898 0.155517 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.058712977825705,
"density_atomic": 0.111257522886499,
"volume": 215.71575006648274,
"volume_molar": 5.4127942127055775,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.55231209,
"energy_per_atom": -6.564679670416666,
"energy_above_hull": null,
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"energy_uncorrected": -141.05831209,
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"updated_at": "2021-11-28T01:36:39.073000Z",
"spacegroup": 1
},
{
"id": "mp-778680",
"created_at": "2022-09-04T14:44:28.174572Z",
"structure_string": "Li5 Mn8 B8 O24\n1.0\n-5.319811 0.000000 0.000000\n-0.063165 -9.101845 0.000000\n2.319782 4.426152 10.346832\nLi Mn B O\n5 8 8 24\ndirect\n0.074399 0.915573 0.836529 Li\n0.304319 0.176118 0.326743 Li\n0.560545 0.405660 0.840298 Li\n0.648113 0.796149 0.596691 Li\n0.817943 0.667641 0.326651 Li\n0.082082 0.610409 0.870431 Mn\n0.161635 0.987039 0.621537 Mn\n0.339401 0.530639 0.373607 Mn\n0.596638 0.094652 0.876175 Mn\n0.400972 0.903130 0.112179 Mn\n0.651209 0.460238 0.615268 Mn\n0.833532 0.005452 0.365063 Mn\n0.911699 0.378317 0.122717 Mn\n0.102728 0.275178 0.878265 B\n0.153687 0.651730 0.635961 B\n0.362318 0.858878 0.374632 B\n0.602033 0.758722 0.866747 B\n0.390951 0.250927 0.128505 B\n0.654107 0.129267 0.623802 B\n0.834079 0.339373 0.362656 B\n0.906819 0.734109 0.126440 B\n0.024704 0.784785 0.641097 O\n0.055608 0.545772 0.682388 O\n0.188651 0.120964 0.830600 O\n0.220403 0.402129 0.872080 O\n0.119511 0.868372 0.405424 O\n0.360907 0.786246 0.902054 O\n0.092252 0.729232 0.053902 O\n0.372911 0.619725 0.584125 O\n0.288978 0.400568 0.166251 O\n0.282081 0.125833 0.141854 O\n0.565768 0.016394 0.664775 O\n0.566672 0.275533 0.660102 O\n0.441082 0.968646 0.328273 O\n0.690474 0.606371 0.837345 O\n0.520120 0.747034 0.394928 O\n0.742191 0.880601 0.863709 O\n0.605429 0.367880 0.407250 O\n0.879059 0.290998 0.931018 O\n0.607505 0.233848 0.075697 O\n0.844507 0.084074 0.549817 O\n0.804347 0.885192 0.178703 O\n0.830129 0.609706 0.149242 O\n0.926273 0.450581 0.317348 O\n0.970096 0.213595 0.363838 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
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"B",
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],
"chemical_system": "B-Li-Mn-O",
"density": 3.131137525405024,
"density_atomic": 0.08982132921652929,
"volume": 500.99458995446395,
"volume_molar": 6.704577646009476,
"formula_full": "Li5 Mn8 B8 O24",
"formula_reduced": "Li5Mn8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -365.26315326,
"energy_per_atom": -8.116958961333333,
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"updated_at": "2021-11-28T01:36:33.023000Z",
"spacegroup": 1
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{
"id": "mp-1019087",
"created_at": "2022-09-04T14:44:28.176317Z",
"structure_string": "Ca2 Sn2 Hg2\n1.0\n2.463815 -4.267452 0.000000\n2.463815 4.267452 0.000000\n0.000000 0.000000 7.894050\nCa Sn Hg\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n0.333333 0.666667 0.250000 Hg\n0.666667 0.333333 0.750000 Hg\n",
"nsites": 6,
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"density": 7.189918577513862,
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"volume": 165.99943441443634,
"volume_molar": 16.661199335402067,
"formula_full": "Ca2 Sn2 Hg2",
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"formula_anonymous": "ABC",
"energy": -15.31457312,
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"updated_at": "2021-11-28T01:36:36.357000Z",
"spacegroup": 194
},
{
"id": "mp-1228159",
"created_at": "2022-09-04T14:44:28.177109Z",
"structure_string": "Ba4 Nb3 Se12\n1.0\n3.498148 8.732611 0.000000\n-3.498148 8.732611 0.000000\n0.000000 8.376615 8.764352\nBa Nb Se\n4 3 12\ndirect\n0.334174 0.334174 0.790547 Ba\n0.331530 0.331530 0.299280 Ba\n0.668470 0.668470 0.700720 Ba\n0.665826 0.665826 0.209453 Ba\n0.000000 0.000000 0.000000 Nb\n0.999399 0.999399 0.719779 Nb\n0.000601 0.000601 0.280221 Nb\n0.165623 0.165623 0.707144 Se\n0.175278 0.175278 0.196351 Se\n0.177878 0.647380 0.463498 Se\n0.175750 0.658366 0.955265 Se\n0.647380 0.177878 0.463498 Se\n0.658366 0.175750 0.955265 Se\n0.824722 0.824722 0.803649 Se\n0.834377 0.834377 0.292856 Se\n0.824250 0.341634 0.044735 Se\n0.822122 0.352620 0.536502 Se\n0.341634 0.824250 0.044735 Se\n0.352620 0.822122 0.536502 Se\n",
"nsites": 19,
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],
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"density": 5.506164764026544,
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"volume": 535.46624863507,
"volume_molar": 16.971858534260786,
"formula_full": "Ba4 Nb3 Se12",
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"formula_anonymous": "A3B4C12",
"energy": -108.65881503,
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"updated_at": "2021-11-28T01:36:38.468000Z",
"spacegroup": 12
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{
"id": "mp-5688",
"created_at": "2022-09-04T14:44:28.179627Z",
"structure_string": "Er1 Fe2 Si2\n1.0\n-1.974060 1.974060 4.732536\n1.974060 -1.974060 4.732536\n1.974060 1.974060 -4.732536\nEr Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.633333 0.633333 0.000000 Si\n0.366667 0.366667 0.000000 Si\n",
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"formula_full": "Er1 Fe2 Si2",
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{
"id": "mp-1280023",
"created_at": "2022-09-04T14:44:28.175905Z",
"structure_string": "Al4 V8 O16\n1.0\n5.223820 -0.007345 2.972222\n-3.371312 4.851882 5.874649\n-1.614818 -4.855849 3.050901\nAl V O\n4 8 16\ndirect\n0.251856 0.629480 0.997586 Al\n0.749226 0.127207 0.502195 Al\n0.747877 0.370602 0.002127 Al\n0.250378 0.872690 0.497378 Al\n0.247810 0.247225 0.755408 V\n0.752014 0.752485 0.244970 V\n0.500052 0.999946 0.999932 V\n0.000407 0.499678 0.499710 V\n0.247604 0.256376 0.258073 V\n0.751954 0.744098 0.742399 V\n0.500316 0.500089 0.499996 V\n0.000127 0.000180 0.999759 V\n0.500811 0.245512 0.003599 O\n0.004119 0.749761 0.492972 O\n0.498769 0.754501 0.997028 O\n0.995966 0.249755 0.507136 O\n0.004574 0.751066 0.992338 O\n0.505288 0.254234 0.502474 O\n0.745589 0.495672 0.252435 O\n0.253139 0.993210 0.753819 O\n0.746499 0.490931 0.749338 O\n0.251502 0.999087 0.249215 O\n0.254788 0.503890 0.747540 O\n0.746977 0.006778 0.245922 O\n0.995442 0.249194 0.007896 O\n0.494387 0.745862 0.497647 O\n0.254020 0.508958 0.250420 O\n0.748508 0.001533 0.750691 O\n",
"nsites": 28,
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"elements": [
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"V",
"O"
],
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"density": 4.2946735674243595,
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"volume": 298.2812179649688,
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"formula_full": "Al4 V8 O16",
"formula_reduced": "AlV2O4",
"formula_anonymous": "AB2C4",
"energy": -243.22623124,
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},
{
"id": "mp-1348661",
"created_at": "2022-09-04T14:44:28.185087Z",
"structure_string": "Mg4 Cu8 Mo8 O32\n1.0\n8.562399 0.000000 0.000000\n0.000000 6.747320 0.000000\n0.000000 0.255060 12.326126\nMg Cu Mo O\n4 8 8 32\ndirect\n0.839025 0.886860 0.050080 Mg\n0.160975 0.113140 0.949920 Mg\n0.339025 0.113140 0.449920 Mg\n0.660975 0.886860 0.550080 Mg\n0.818441 0.233325 0.870332 Cu\n0.945377 0.621458 0.622217 Cu\n0.054623 0.378542 0.377783 Cu\n0.181559 0.766675 0.129668 Cu\n0.681559 0.233325 0.370332 Cu\n0.554623 0.621458 0.122217 Cu\n0.318441 0.766675 0.629668 Cu\n0.445377 0.378542 0.877783 Cu\n0.540384 0.897647 0.845674 Mo\n0.959616 0.897647 0.345674 Mo\n0.916050 0.387869 0.131922 Mo\n0.040384 0.102353 0.654326 Mo\n0.083950 0.612131 0.868078 Mo\n0.416050 0.612131 0.368078 Mo\n0.583950 0.387869 0.631922 Mo\n0.459616 0.102353 0.154326 Mo\n0.765643 0.956605 0.399054 O\n0.986352 0.338828 0.598045 O\n0.427575 0.818969 0.467228 O\n0.927575 0.181031 0.032772 O\n0.734357 0.956605 0.899054 O\n0.234357 0.043395 0.600946 O\n0.891436 0.921854 0.613227 O\n0.105148 0.492159 0.137200 O\n0.394852 0.492159 0.637200 O\n0.130970 0.691753 0.729193 O\n0.630970 0.308247 0.770807 O\n0.894852 0.507841 0.862800 O\n0.108564 0.078146 0.386773 O\n0.457420 0.121785 0.301019 O\n0.712587 0.588283 0.585059 O\n0.787413 0.588283 0.085059 O\n0.957420 0.878215 0.198981 O\n0.605148 0.507841 0.362800 O\n0.542580 0.878215 0.698981 O\n0.572425 0.181031 0.532772 O\n0.513648 0.338828 0.098045 O\n0.869030 0.308247 0.270807 O\n0.265643 0.043395 0.100946 O\n0.608564 0.921854 0.113227 O\n0.072425 0.818969 0.967228 O\n0.212587 0.411717 0.914941 O\n0.013648 0.661172 0.401955 O\n0.486352 0.661172 0.901955 O\n0.391436 0.078146 0.886773 O\n0.287413 0.411717 0.414941 O\n0.369030 0.691753 0.229193 O\n0.042580 0.121785 0.801019 O\n",
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"nelements": 4,
"elements": [
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"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-Mg-Mo-O",
"density": 4.395694874842195,
"density_atomic": 0.07302136911215162,
"volume": 712.1203098799003,
"volume_molar": 8.247093738753035,
"formula_full": "Mg4 Cu8 Mo8 O32",
"formula_reduced": "MgCu2(MoO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -378.01824567,
"energy_per_atom": -7.2695816475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.41824567,
"band_gap": 1.0692999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.430000Z",
"spacegroup": 14
},
{
"id": "mp-865664",
"created_at": "2022-09-04T14:44:28.190238Z",
"structure_string": "Ti1 Re2 W1\n1.0\n0.000000 3.136240 3.136240\n3.136240 0.000000 3.136240\n3.136240 3.136240 0.000000\nTi Re W\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.250000 0.250000 0.250000 Re\n0.750000 0.750000 0.750000 Re\n0.000000 0.000000 0.000000 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Re",
"W"
],
"chemical_system": "Re-Ti-W",
"density": 16.2597987409657,
"density_atomic": 0.06483389703798072,
"volume": 61.69612167006924,
"volume_molar": 9.28856822608108,
"formula_full": "Ti1 Re2 W1",
"formula_reduced": "TiRe2W",
"formula_anonymous": "ABC2",
"energy": -47.12082346,
"energy_per_atom": -11.780205865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.12082346,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.434000Z",
"spacegroup": 225
}
]
}