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{
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"results": [
{
"id": "mp-557929",
"created_at": "2022-09-04T14:40:54.000274Z",
"structure_string": "Tl1 Cu6 S4\n1.0\n-1.962900 1.962900 12.056622\n1.962900 -1.962900 12.056622\n1.962900 1.962900 -12.056622\nTl Cu S\n1 6 4\ndirect\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Cu\n0.870692 0.370692 0.500000 Cu\n0.129308 0.629308 0.500000 Cu\n0.629308 0.129308 0.500000 Cu\n0.370692 0.870692 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.419030 0.419030 0.000000 S\n0.194467 0.194467 0.000000 S\n0.805533 0.805533 0.000000 S\n0.580970 0.580970 0.000000 S\n",
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"volume": 185.8155206011481,
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"formula_full": "Tl1 Cu6 S4",
"formula_reduced": "Tl(Cu3S2)2",
"formula_anonymous": "AB4C6",
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"spacegroup": 139
},
{
"id": "mp-1112198",
"created_at": "2022-09-04T14:39:06.849763Z",
"structure_string": "K2 Hg1 Rh1 F6\n1.0\n0.000000 4.473637 4.473637\n4.473637 0.000000 4.473637\n4.473637 4.473637 0.000000\nK Hg Rh F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Rh\n0.771155 0.228845 0.228845 F\n0.228845 0.228845 0.771155 F\n0.228845 0.771155 0.771155 F\n0.228845 0.771155 0.228845 F\n0.771155 0.228845 0.771155 F\n0.771155 0.771155 0.228845 F\n",
"nsites": 10,
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"elements": [
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"Hg",
"Rh",
"F"
],
"chemical_system": "F-Hg-K-Rh",
"density": 4.596639874689285,
"density_atomic": 0.05584544801509274,
"volume": 179.06562406478338,
"volume_molar": 10.783583933953688,
"formula_full": "K2 Hg1 Rh1 F6",
"formula_reduced": "K2HgRhF6",
"formula_anonymous": "ABC2D6",
"energy": -43.12137731,
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"updated_at": "2021-11-28T01:34:41.224000Z",
"spacegroup": 225
},
{
"id": "mp-1225597",
"created_at": "2022-09-04T14:46:25.306505Z",
"structure_string": "Er2 Ga3 Cu1\n1.0\n2.178542 -3.773346 0.000000\n2.178542 3.773346 0.000000\n0.000000 0.000000 7.137863\nEr Ga Cu\n2 3 1\ndirect\n0.333333 0.666667 0.730383 Er\n0.333333 0.666667 0.260880 Er\n0.666667 0.333333 0.477021 Ga\n0.666667 0.333333 0.045681 Ga\n0.000000 0.000000 0.949017 Ga\n0.000000 0.000000 0.537018 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Er",
"Ga",
"Cu"
],
"chemical_system": "Cu-Er-Ga",
"density": 8.592384278384328,
"density_atomic": 0.05112819718920738,
"volume": 117.35207439049967,
"volume_molar": 11.778511840959672,
"formula_full": "Er2 Ga3 Cu1",
"formula_reduced": "Er2Ga3Cu",
"formula_anonymous": "AB2C3",
"energy": -25.872710219999995,
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"band_gap": 0.0,
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"total_magnetization": 8.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.110000Z",
"spacegroup": 156
},
{
"id": "mp-865610",
"created_at": "2022-09-04T14:46:06.981964Z",
"structure_string": "Lu1 H3\n1.0\n-1.674081 1.674081 2.782202\n1.674081 -1.674081 2.782202\n1.674081 1.674081 -2.782202\nLu H\n1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.750000 0.250000 0.500000 H\n0.250000 0.750000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Lu",
"H"
],
"chemical_system": "H-Lu",
"density": 9.476437806945185,
"density_atomic": 0.12825030503602655,
"volume": 31.18900963920801,
"volume_molar": 4.695615155307686,
"formula_full": "Lu1 H3",
"formula_reduced": "LuH3",
"formula_anonymous": "AB3",
"energy": -17.24763772,
"energy_per_atom": -4.31190943,
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"energy_uncorrected": -16.71063772,
"band_gap": 0.0221999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.22e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.592000Z",
"spacegroup": 139
},
{
"id": "mp-16251",
"created_at": "2022-09-04T14:44:30.949625Z",
"structure_string": "Yb1 Si2 Au2\n1.0\n-2.184098 2.184098 5.005283\n2.184098 -2.184098 5.005283\n2.184098 2.184098 -5.005283\nYb Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.615002 0.615002 0.000000 Si\n0.384999 0.384999 0.000000 Si\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Si",
"Au"
],
"chemical_system": "Au-Si-Yb",
"density": 10.834396872167318,
"density_atomic": 0.052352464749048984,
"volume": 95.50648711512342,
"volume_molar": 11.503070178007992,
"formula_full": "Yb1 Si2 Au2",
"formula_reduced": "Yb(SiAu)2",
"formula_anonymous": "AB2C2",
"energy": -21.559485030000005,
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"energy_above_hull": null,
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"energy_uncorrected": -21.559485030000005,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:40.760000Z",
"spacegroup": 139
},
{
"id": "mp-772856",
"created_at": "2022-09-04T14:42:57.273004Z",
"structure_string": "Cu1 Hg1 O2\n1.0\n1.492903 3.439604 0.000000\n-1.492903 3.439604 0.000000\n0.000000 2.143496 5.620690\nCu Hg O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Hg\n0.386566 0.386566 0.219720 O\n0.613434 0.613434 0.780280 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cu",
"Hg",
"O"
],
"chemical_system": "Cu-Hg-O",
"density": 8.51880895312453,
"density_atomic": 0.06929474906832003,
"volume": 57.72443155911085,
"volume_molar": 8.690616303498796,
"formula_full": "Cu1 Hg1 O2",
"formula_reduced": "CuHgO2",
"formula_anonymous": "ABC2",
"energy": -17.2468737,
"energy_per_atom": -4.311718425,
"energy_above_hull": null,
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"energy_uncorrected": -15.8728737,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.8045193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.715000Z",
"spacegroup": 12
},
{
"id": "mp-604304",
"created_at": "2022-09-04T14:43:51.264013Z",
"structure_string": "Hg2 H32 Br12 N8\n1.0\n9.123975 0.000000 0.000000\n0.000000 9.129847 0.000000\n0.000000 0.000000 9.482614\nHg H Br N\n2 32 12 8\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.810580 0.778339 0.409997 H\n0.687820 0.208397 0.721584 H\n0.812180 0.708397 0.778416 H\n0.312180 0.791603 0.278416 H\n0.310580 0.278339 0.090003 H\n0.812180 0.291603 0.221584 H\n0.184212 0.073399 0.697681 H\n0.810580 0.221661 0.590003 H\n0.676034 0.902809 0.418886 H\n0.315788 0.573399 0.802319 H\n0.815788 0.073399 0.697681 H\n0.815788 0.926601 0.302319 H\n0.176034 0.402809 0.081114 H\n0.823966 0.402809 0.081114 H\n0.312180 0.208397 0.721584 H\n0.176034 0.597191 0.918886 H\n0.315788 0.426601 0.197681 H\n0.823966 0.597191 0.918886 H\n0.687820 0.791603 0.278416 H\n0.189420 0.221661 0.590003 H\n0.689420 0.278339 0.090003 H\n0.323966 0.902809 0.418886 H\n0.684212 0.426601 0.197681 H\n0.187820 0.291603 0.221584 H\n0.323966 0.097191 0.581114 H\n0.684212 0.573399 0.802319 H\n0.184212 0.926601 0.302319 H\n0.189420 0.778339 0.409997 H\n0.187820 0.708397 0.778416 H\n0.310580 0.721661 0.909997 H\n0.689420 0.721661 0.909997 H\n0.676034 0.097191 0.581114 H\n0.500000 0.637917 0.179578 Br\n0.500000 0.825469 0.622305 Br\n0.217394 0.500000 0.500000 Br\n0.000000 0.325469 0.877695 Br\n0.782606 0.500000 0.500000 Br\n0.000000 0.137917 0.320422 Br\n0.000000 0.674531 0.122305 Br\n0.500000 0.362083 0.820422 Br\n0.717394 0.000000 0.000000 Br\n0.282606 0.000000 0.000000 Br\n0.500000 0.174531 0.377695 Br\n0.000000 0.862083 0.679578 Br\n0.251215 0.851009 0.351926 N\n0.248785 0.351009 0.148074 N\n0.751215 0.351009 0.148074 N\n0.251215 0.148991 0.648074 N\n0.748785 0.851009 0.351926 N\n0.751215 0.648991 0.851926 N\n0.248785 0.648991 0.851926 N\n0.748785 0.148991 0.648074 N\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Hg",
"H",
"Br",
"N"
],
"chemical_system": "Br-H-Hg-N",
"density": 3.1624101484448333,
"density_atomic": 0.06836252592997774,
"volume": 789.9064475076746,
"volume_molar": 8.80912558170883,
"formula_full": "Hg2 H32 Br12 N8",
"formula_reduced": "HgH16(Br3N2)2",
"formula_anonymous": "AB4C6D16",
"energy": -232.83108941,
"energy_per_atom": -4.311686840925926,
"energy_above_hull": null,
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"band_gap": 1.9684,
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"total_magnetization": 0.0010912,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.223000Z",
"spacegroup": 58
},
{
"id": "mp-27456",
"created_at": "2022-09-04T14:46:14.892784Z",
"structure_string": "Ba4 Br8\n1.0\n5.070394 0.000000 0.000000\n0.000000 8.408842 0.000000\n0.000000 0.000000 10.093837\nBa Br\n4 8\ndirect\n0.250000 0.246068 0.887484 Ba\n0.750000 0.753932 0.112516 Ba\n0.250000 0.746068 0.612516 Ba\n0.750000 0.253932 0.387484 Ba\n0.250000 0.022704 0.165366 Br\n0.750000 0.977296 0.834634 Br\n0.250000 0.522704 0.334634 Br\n0.750000 0.477296 0.665366 Br\n0.750000 0.358380 0.073946 Br\n0.250000 0.641620 0.926054 Br\n0.750000 0.858380 0.426054 Br\n0.250000 0.141620 0.573946 Br\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ba",
"Br"
],
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"density": 4.585943632705091,
"density_atomic": 0.027883485368387823,
"volume": 430.36226789656246,
"volume_molar": 21.597517958882733,
"formula_full": "Ba4 Br8",
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"formula_anonymous": "AB2",
"energy": -51.74007528,
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"updated_at": "2021-11-28T01:37:32.195000Z",
"spacegroup": 62
},
{
"id": "mp-1375395",
"created_at": "2022-09-04T14:46:32.801441Z",
"structure_string": "Sr2 Mg2 V2 P4 O16\n1.0\n5.561956 0.000000 0.000000\n-0.976194 6.937153 0.000000\n-1.831426 -3.730746 8.525323\nSr Mg V P O\n2 2 2 4 16\ndirect\n0.200482 0.753060 0.047934 Sr\n0.799518 0.246940 0.952066 Sr\n0.336771 0.729818 0.652852 Mg\n0.663229 0.270182 0.347148 Mg\n0.081140 0.290289 0.561633 V\n0.918860 0.709711 0.438367 V\n0.157722 0.189766 0.234141 P\n0.842278 0.810234 0.765859 P\n0.538541 0.721709 0.302334 P\n0.461459 0.278291 0.697666 P\n0.928390 0.661076 0.888357 O\n0.447960 0.262285 0.211810 O\n0.895844 0.029440 0.771363 O\n0.263654 0.421022 0.698987 O\n0.552040 0.737715 0.788190 O\n0.429212 0.176342 0.574740 O\n0.570788 0.823658 0.425260 O\n0.395364 0.128874 0.863757 O\n0.104156 0.970560 0.228637 O\n0.604636 0.871126 0.136243 O\n0.071610 0.338924 0.111643 O\n0.973714 0.189562 0.394607 O\n0.026286 0.810438 0.605393 O\n0.255925 0.586759 0.365942 O\n0.736346 0.578978 0.301013 O\n0.744075 0.413241 0.634058 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"Mg",
"V",
"P",
"O"
],
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"density": 3.562044658500135,
"density_atomic": 0.07904122890675641,
"volume": 328.9422540566994,
"volume_molar": 7.618986753235096,
"formula_full": "Sr2 Mg2 V2 P4 O16",
"formula_reduced": "SrMgV(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -112.10340284,
"energy_per_atom": -4.31166934,
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"updated_at": "2021-11-28T01:37:31.318000Z",
"spacegroup": 2
},
{
"id": "mp-1204484",
"created_at": "2022-09-04T14:42:19.580425Z",
"structure_string": "Li8 B12 H56 N4\n1.0\n0.000000 0.000000 6.482762\n8.256805 0.000000 0.000000\n0.000000 12.460328 0.000000\nLi B H N\n8 12 56 4\ndirect\n0.532024 0.833009 0.923114 Li\n0.967976 0.333009 0.576886 Li\n0.467976 0.166991 0.423114 Li\n0.032024 0.666991 0.076886 Li\n0.467976 0.166991 0.076886 Li\n0.032024 0.666991 0.423114 Li\n0.532024 0.833009 0.576886 Li\n0.967976 0.333009 0.923114 Li\n0.781900 0.599823 0.572806 B\n0.718100 0.099823 0.927194 B\n0.218100 0.400177 0.072806 B\n0.281900 0.900177 0.427194 B\n0.218100 0.400177 0.427194 B\n0.281900 0.900177 0.072806 B\n0.781900 0.599823 0.927194 B\n0.718100 0.099823 0.572806 B\n0.188159 0.285496 0.750000 B\n0.311841 0.785496 0.750000 B\n0.811841 0.714504 0.250000 B\n0.688159 0.214504 0.250000 B\n0.552374 0.576004 0.183891 H\n0.947626 0.076004 0.316109 H\n0.447626 0.423996 0.683891 H\n0.052374 0.923996 0.816109 H\n0.447626 0.423996 0.816109 H\n0.052374 0.923996 0.683891 H\n0.552374 0.576004 0.316109 H\n0.947626 0.076004 0.183891 H\n0.522552 0.261226 0.750000 H\n0.977448 0.761226 0.750000 H\n0.477448 0.738774 0.250000 H\n0.022552 0.238774 0.250000 H\n0.713044 0.671896 0.650680 H\n0.786956 0.171896 0.849320 H\n0.286956 0.328104 0.150680 H\n0.213044 0.828104 0.349320 H\n0.286956 0.328104 0.349320 H\n0.213044 0.828104 0.150680 H\n0.713044 0.671896 0.849320 H\n0.786956 0.171896 0.650680 H\n0.726794 0.664453 0.488642 H\n0.773206 0.164453 0.011358 H\n0.273206 0.335547 0.988642 H\n0.226794 0.835547 0.511358 H\n0.273206 0.335547 0.511358 H\n0.226794 0.835547 0.988642 H\n0.726794 0.664453 0.011358 H\n0.773206 0.164453 0.488642 H\n0.715435 0.461039 0.573601 H\n0.784565 0.961039 0.926399 H\n0.284565 0.538961 0.073601 H\n0.215435 0.038961 0.426399 H\n0.284565 0.538961 0.426399 H\n0.215435 0.038961 0.073601 H\n0.715435 0.461039 0.926399 H\n0.784565 0.961039 0.573601 H\n0.971224 0.601773 0.579890 H\n0.528776 0.101773 0.920110 H\n0.028776 0.398227 0.079890 H\n0.471224 0.898227 0.420110 H\n0.028776 0.398227 0.420110 H\n0.471224 0.898227 0.079890 H\n0.971224 0.601773 0.920110 H\n0.528776 0.101773 0.579890 H\n0.830716 0.798593 0.170161 H\n0.669284 0.298593 0.329839 H\n0.169284 0.201407 0.670161 H\n0.330716 0.701407 0.829839 H\n0.169284 0.201407 0.829839 H\n0.330716 0.701407 0.670161 H\n0.830716 0.798593 0.329839 H\n0.669284 0.298593 0.170161 H\n0.068707 0.400476 0.750000 H\n0.431293 0.900476 0.750000 H\n0.931293 0.599524 0.250000 H\n0.568707 0.099524 0.250000 H\n0.416917 0.353585 0.750000 N\n0.083083 0.853585 0.750000 N\n0.583083 0.646415 0.250000 N\n0.916917 0.146415 0.250000 N\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"B",
"H",
"N"
],
"chemical_system": "B-H-Li-N",
"density": 0.7412628156979909,
"density_atomic": 0.11994672830870394,
"volume": 666.9627519485648,
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}