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"results": [
{
"id": "mp-1205325",
"created_at": "2022-09-04T14:46:42.676978Z",
"structure_string": "K2 Na4 Al2 H12\n1.0\n5.663375 0.000000 0.000000\n0.000000 5.584450 0.000000\n0.000000 0.008518 7.987579\nK Na Al H\n2 4 2 12\ndirect\n0.981051 0.241049 0.499512 K\n0.481051 0.758951 0.500488 K\n0.038953 0.249888 0.999843 Na\n0.538953 0.750112 0.000157 Na\n0.502315 0.252871 0.759039 Na\n0.002315 0.747129 0.240961 Na\n0.499471 0.239542 0.233301 Al\n0.999471 0.760458 0.766699 Al\n0.509779 0.290054 0.456982 H\n0.009779 0.709946 0.543018 H\n0.471356 0.170326 0.021404 H\n0.971356 0.829674 0.978596 H\n0.818371 0.502384 0.798408 H\n0.318371 0.497616 0.201592 H\n0.187128 0.009219 0.739795 H\n0.687128 0.990781 0.260205 H\n0.752685 0.421888 0.199563 H\n0.252685 0.578112 0.800437 H\n0.248891 0.059492 0.269236 H\n0.748891 0.940508 0.730764 H\n",
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"volume": 252.62183923844265,
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"updated_at": "2021-11-28T01:37:50.483000Z",
"spacegroup": 4
},
{
"id": "mp-744831",
"created_at": "2022-09-04T14:46:58.539444Z",
"structure_string": "Mn4 H48 C8 N4 Cl12 O8\n1.0\n6.700707 -9.636358 0.000000\n6.700707 9.636358 0.000000\n0.000000 0.000000 11.798537\nMn H C N Cl O\n4 48 8 4 12 8\ndirect\n0.378950 0.378950 0.614379 Mn\n0.621050 0.621050 0.385621 Mn\n0.121050 0.121050 0.114379 Mn\n0.878950 0.878950 0.885621 Mn\n0.817807 0.778445 0.724215 H\n0.221555 0.182193 0.275785 H\n0.721555 0.682193 0.224215 H\n0.317807 0.278445 0.775785 H\n0.182193 0.221555 0.275785 H\n0.778445 0.817807 0.724215 H\n0.278445 0.317807 0.775785 H\n0.682193 0.721555 0.224215 H\n0.508202 0.252129 0.009210 H\n0.747871 0.491798 0.990790 H\n0.247871 0.991798 0.509210 H\n0.008202 0.752129 0.490790 H\n0.491798 0.747871 0.990790 H\n0.252129 0.508202 0.009210 H\n0.752129 0.008202 0.490790 H\n0.991798 0.247871 0.509210 H\n0.598096 0.340067 0.564395 H\n0.659933 0.401904 0.435605 H\n0.159933 0.901904 0.064395 H\n0.098096 0.840067 0.935605 H\n0.401904 0.659933 0.435605 H\n0.340067 0.598096 0.564395 H\n0.840067 0.098096 0.935605 H\n0.901904 0.159933 0.064395 H\n0.307671 0.969953 0.915986 H\n0.030047 0.692329 0.084014 H\n0.530047 0.192329 0.415986 H\n0.807671 0.469953 0.584014 H\n0.692329 0.030047 0.084014 H\n0.969953 0.307671 0.915986 H\n0.469953 0.807671 0.584014 H\n0.192329 0.530047 0.415986 H\n0.293501 0.816079 0.884283 H\n0.183921 0.706499 0.115717 H\n0.683921 0.206499 0.384283 H\n0.793501 0.316079 0.615717 H\n0.706499 0.183921 0.115717 H\n0.816079 0.293501 0.884283 H\n0.316079 0.793501 0.615717 H\n0.206499 0.683921 0.384283 H\n0.618285 0.146839 0.518515 H\n0.853161 0.381715 0.481485 H\n0.353161 0.881715 0.018515 H\n0.118285 0.646839 0.981485 H\n0.381715 0.853161 0.481485 H\n0.146839 0.618285 0.518515 H\n0.646839 0.118285 0.981485 H\n0.881715 0.353161 0.018515 H\n0.287286 0.878793 0.951437 C\n0.121207 0.712714 0.048563 C\n0.621207 0.212714 0.451437 C\n0.787286 0.378793 0.548563 C\n0.712714 0.121207 0.048563 C\n0.878793 0.287286 0.951437 C\n0.378793 0.787286 0.548563 C\n0.212714 0.621207 0.451437 C\n0.662881 0.337119 0.500000 N\n0.162881 0.837119 0.000000 N\n0.337119 0.662881 0.500000 N\n0.837119 0.162881 0.000000 N\n0.146870 0.146870 0.930760 Cl\n0.853130 0.853130 0.069240 Cl\n0.353130 0.353130 0.430760 Cl\n0.646870 0.646870 0.569240 Cl\n0.513254 0.263387 0.900541 Cl\n0.736613 0.486746 0.099459 Cl\n0.236613 0.986746 0.400541 Cl\n0.013254 0.763387 0.599459 Cl\n0.486746 0.736613 0.099459 Cl\n0.263387 0.513254 0.900541 Cl\n0.763387 0.013254 0.599459 Cl\n0.986746 0.236613 0.400541 Cl\n0.170616 0.007178 0.154024 O\n0.992822 0.829384 0.845976 O\n0.492822 0.329384 0.654024 O\n0.670616 0.507178 0.345976 O\n0.829384 0.992822 0.845976 O\n0.007178 0.170616 0.154024 O\n0.507178 0.670616 0.345976 O\n0.329384 0.492822 0.654024 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O",
"density": 1.0611389489359193,
"density_atomic": 0.0551299473125006,
"volume": 1523.6727784964376,
"volume_molar": 10.923538028911723,
"formula_full": "Mn4 H48 C8 N4 Cl12 O8",
"formula_reduced": "MnH12C2NCl3O2",
"formula_anonymous": "ABC2D2E3F12",
"energy": -402.60858075,
"energy_per_atom": -4.792959294642857,
"energy_above_hull": null,
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"energy_uncorrected": -381.62858075,
"band_gap": 1.1092,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:37:47.128000Z",
"spacegroup": 64
},
{
"id": "mp-774424",
"created_at": "2022-09-04T14:46:42.425171Z",
"structure_string": "Li4 Mn4 V4 O16\n1.0\n6.085600 -0.000164 0.000029\n-0.000164 6.085879 -0.000057\n0.000040 -0.000077 8.359073\nLi Mn V O\n4 4 4 16\ndirect\n0.000018 0.250180 0.000022 Li\n0.000013 0.749889 0.500002 Li\n0.250172 0.000032 0.249987 Li\n0.749877 0.000015 0.749999 Li\n0.253782 0.253764 0.624990 Mn\n0.253822 0.746155 0.874991 Mn\n0.746106 0.253756 0.375026 Mn\n0.746202 0.746213 0.124989 Mn\n0.500034 0.773735 0.499993 V\n0.773745 0.500014 0.750003 V\n0.226229 0.500009 0.250004 V\n0.499994 0.226255 0.999993 V\n0.041618 0.273335 0.258122 O\n0.041621 0.726685 0.241885 O\n0.273308 0.041644 0.991869 O\n0.273381 0.958349 0.508108 O\n0.726668 0.041631 0.008121 O\n0.726728 0.958337 0.491884 O\n0.958365 0.273334 0.741881 O\n0.958366 0.726676 0.758132 O\n0.271828 0.484639 0.025505 O\n0.271836 0.515362 0.474506 O\n0.484609 0.271833 0.224496 O\n0.484640 0.728163 0.275501 O\n0.515358 0.271838 0.775495 O\n0.515378 0.728160 0.724495 O\n0.728154 0.515358 0.525503 O\n0.728150 0.484638 0.974502 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.7935960514662033,
"density_atomic": 0.09044263297459225,
"volume": 309.58851018707014,
"volume_molar": 6.658519950090108,
"formula_full": "Li4 Mn4 V4 O16",
"formula_reduced": "LiMnVO4",
"formula_anonymous": "ABCD4",
"energy": -224.48020811000004,
"energy_per_atom": -8.017150289642858,
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"updated_at": "2021-11-28T01:37:48.743000Z",
"spacegroup": 95
},
{
"id": "mp-1195159",
"created_at": "2022-09-04T14:46:52.007396Z",
"structure_string": "Tb12 Se6 O6 F12\n1.0\n6.743600 -11.680258 0.000000\n6.743600 11.680258 0.000000\n0.000000 0.000000 3.767268\nTb Se O F\n12 6 6 12\ndirect\n0.397607 0.882943 0.250000 Tb\n0.485336 0.602393 0.250000 Tb\n0.117057 0.514664 0.250000 Tb\n0.602393 0.117057 0.750000 Tb\n0.514664 0.397607 0.750000 Tb\n0.882943 0.485336 0.750000 Tb\n0.055046 0.766350 0.250000 Tb\n0.711304 0.944954 0.250000 Tb\n0.233650 0.288696 0.250000 Tb\n0.944954 0.233650 0.750000 Tb\n0.288696 0.055046 0.750000 Tb\n0.766350 0.711304 0.750000 Tb\n0.719097 0.512946 0.250000 Se\n0.793848 0.280903 0.250000 Se\n0.487054 0.206152 0.250000 Se\n0.280903 0.487054 0.750000 Se\n0.206152 0.719097 0.750000 Se\n0.512946 0.793848 0.750000 Se\n0.985613 0.573395 0.250000 O\n0.587782 0.014387 0.250000 O\n0.426605 0.412218 0.250000 O\n0.014387 0.426605 0.750000 O\n0.412218 0.985613 0.750000 O\n0.573395 0.587782 0.750000 O\n0.893831 0.792986 0.250000 F\n0.899155 0.106169 0.250000 F\n0.207014 0.100845 0.250000 F\n0.106169 0.207014 0.750000 F\n0.100845 0.893831 0.750000 F\n0.792986 0.899155 0.750000 F\n0.247264 0.933072 0.250000 F\n0.685808 0.752736 0.250000 F\n0.066928 0.314192 0.250000 F\n0.752736 0.066928 0.750000 F\n0.314192 0.247264 0.750000 F\n0.933072 0.685808 0.750000 F\n",
"nsites": 36,
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"elements": [
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"Se",
"O",
"F"
],
"chemical_system": "F-O-Se-Tb",
"density": 7.568157449121581,
"density_atomic": 0.06065990847233786,
"volume": 593.4727055583462,
"volume_molar": 9.927711583584431,
"formula_full": "Tb12 Se6 O6 F12",
"formula_reduced": "Tb2SeOF2",
"formula_anonymous": "ABC2D2",
"energy": -263.92787672000003,
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"updated_at": "2021-11-28T01:37:43.048000Z",
"spacegroup": 176
},
{
"id": "mp-756014",
"created_at": "2022-09-04T14:46:42.688397Z",
"structure_string": "Ba8 Hf2 O12\n1.0\n5.307615 -5.263208 0.000000\n5.307615 5.263208 0.000000\n0.088443 0.000000 7.474244\nBa Hf O\n8 2 12\ndirect\n0.750000 0.114363 0.385637 Ba\n0.614363 0.250000 0.885637 Ba\n0.885637 0.614363 0.250000 Ba\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.114363 0.385637 0.750000 Ba\n0.385637 0.750000 0.114363 Ba\n0.250000 0.885637 0.614363 Ba\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.926737 0.057593 0.729973 O\n0.942407 0.270027 0.073263 O\n0.770027 0.442407 0.573263 O\n0.270027 0.073263 0.942407 O\n0.426737 0.229973 0.557593 O\n0.557593 0.426737 0.229973 O\n0.442407 0.573263 0.770027 O\n0.573263 0.770027 0.442407 O\n0.729973 0.926737 0.057593 O\n0.229973 0.557593 0.426737 O\n0.057593 0.729973 0.926737 O\n0.073263 0.942407 0.270027 O\n",
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"elements": [
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"volume": 417.5872340037799,
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"formula_full": "Ba8 Hf2 O12",
"formula_reduced": "Ba4HfO6",
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{
"id": "mp-1112118",
"created_at": "2022-09-04T14:46:52.046353Z",
"structure_string": "Cs2 Rb1 Sm1 Cl6\n1.0\n0.000000 5.845822 5.845822\n5.845822 0.000000 5.845822\n5.845822 5.845822 0.000000\nCs Rb Sm Cl\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 Rb\n0.000000 0.000000 0.000000 Sm\n0.768996 0.231004 0.231004 Cl\n0.231004 0.231004 0.768996 Cl\n0.231004 0.768996 0.768996 Cl\n0.231004 0.768996 0.231004 Cl\n0.768996 0.231004 0.768996 Cl\n0.768996 0.768996 0.231004 Cl\n",
"nsites": 10,
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"elements": [
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"Sm",
"Cl"
],
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"density": 2.9689129525753715,
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"volume": 399.5459729186487,
"volume_molar": 24.061220890072505,
"formula_full": "Cs2 Rb1 Sm1 Cl6",
"formula_reduced": "Cs2RbSmCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.47346903,
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"updated_at": "2021-11-28T01:37:44.466000Z",
"spacegroup": 225
},
{
"id": "mp-1217314",
"created_at": "2022-09-04T14:46:51.968545Z",
"structure_string": "Te1 Mo2 Se3\n1.0\n1.692078 -2.930765 0.000000\n1.692078 2.930765 0.000000\n0.000000 0.000000 14.590427\nTe Mo Se\n1 2 3\ndirect\n0.000000 0.000000 0.127254 Te\n0.000000 0.000000 0.748733 Mo\n0.666667 0.333333 0.257114 Mo\n0.666667 0.333333 0.862099 Se\n0.666667 0.333333 0.635166 Se\n0.000000 0.000000 0.369634 Se\n",
"nsites": 6,
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"elements": [
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"Mo",
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],
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"density": 6.384187343521431,
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"volume": 144.71027640363522,
"volume_molar": 14.524427565353298,
"formula_full": "Te1 Mo2 Se3",
"formula_reduced": "TeMo2Se3",
"formula_anonymous": "AB2C3",
"energy": -40.48618366,
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"updated_at": "2021-11-28T01:37:42.773000Z",
"spacegroup": 156
},
{
"id": "mp-849787",
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"formula_full": "K8 Mn4 P16 H32 O64",
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"updated_at": "2021-11-28T01:37:41.802000Z",
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},
{
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"created_at": "2022-09-04T14:46:52.160200Z",
"structure_string": "Ba1 Sr3 Zr4 Se12\n1.0\n4.020983 0.000000 0.000000\n0.000000 9.041970 0.000000\n0.000000 0.006057 14.826344\nBa Sr Zr Se\n1 3 4 12\ndirect\n0.500000 0.932313 0.823492 Ba\n0.500000 0.436431 0.676077 Sr\n0.000000 0.062688 0.178555 Sr\n0.000000 0.563570 0.322258 Sr\n0.500000 0.665939 0.060341 Zr\n0.500000 0.169882 0.441506 Zr\n0.000000 0.333718 0.942615 Zr\n0.000000 0.830213 0.555618 Zr\n0.500000 0.660863 0.486867 Se\n0.500000 0.164254 0.012378 Se\n0.000000 0.338436 0.510961 Se\n0.000000 0.838248 0.995153 Se\n0.500000 0.525004 0.893326 Se\n0.500000 0.021377 0.606078 Se\n0.000000 0.476013 0.109067 Se\n0.000000 0.978623 0.391510 Se\n0.500000 0.790843 0.218990 Se\n0.500000 0.291270 0.281970 Se\n0.000000 0.221242 0.780919 Se\n0.000000 0.699073 0.712319 Se\n",
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{
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"created_at": "2022-09-04T14:46:52.179144Z",
"structure_string": "Li3 Al3 Si3 O12\n1.0\n2.645908 -4.582847 0.000000\n2.645908 4.582847 0.000000\n0.000000 0.000000 11.449963\nLi Al Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.666667 Li\n0.000000 0.000000 0.333333 Li\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.833333 Al\n0.500000 0.500000 0.166667 Al\n0.500000 0.500000 0.666667 Si\n0.000000 0.500000 0.333333 Si\n0.500000 0.000000 0.000000 Si\n0.399604 0.205692 0.588826 O\n0.205692 0.806088 0.922159 O\n0.193912 0.399604 0.255493 O\n0.600396 0.794308 0.588826 O\n0.806088 0.205692 0.411174 O\n0.794308 0.600396 0.744507 O\n0.205692 0.399604 0.744507 O\n0.600396 0.806088 0.077841 O\n0.399604 0.193912 0.077841 O\n0.806088 0.600396 0.255493 O\n0.193912 0.794308 0.411174 O\n0.794308 0.193912 0.922159 O\n",
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{
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"structure_string": "Sr4 Pr4 Eu4 Nb4 O24\n1.0\n8.543427 0.000000 0.000000\n0.000000 8.553094 0.000000\n0.000000 0.000000 8.555928\nSr Pr Eu Nb O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.250000 0.750000 Pr\n0.250000 0.750000 0.750000 Pr\n0.500000 -0.000000 0.500000 Eu\n-0.000000 0.500000 -0.000000 Eu\n-0.000000 -0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.750000 Nb\n0.250000 0.750000 0.250000 Nb\n0.750000 0.250000 0.250000 Nb\n0.978674 0.200756 0.288738 O\n0.021326 0.799244 0.288738 O\n0.021326 0.200756 0.711262 O\n0.978674 0.799244 0.711262 O\n0.288421 0.978906 0.200776 O\n0.288421 0.021094 0.799224 O\n0.711579 0.021094 0.200776 O\n0.711579 0.978906 0.799224 O\n0.198925 0.290232 0.978774 O\n0.801075 0.290232 0.021226 O\n0.198925 0.709768 0.021226 O\n0.801075 0.709768 0.978774 O\n0.521326 0.299244 0.211262 O\n0.478674 0.700756 0.211262 O\n0.478674 0.299244 0.788738 O\n0.521326 0.700756 0.788738 O\n0.211579 0.521094 0.299224 O\n0.211579 0.478906 0.700776 O\n0.788421 0.478906 0.299224 O\n0.788421 0.521094 0.700776 O\n0.301075 0.209768 0.521226 O\n0.698925 0.209768 0.478774 O\n0.301075 0.790232 0.478774 O\n0.698925 0.790232 0.521226 O\n",
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{
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"formula_full": "Al2 Zn1 Te4",
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]
}