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{
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"results": [
{
"id": "mp-680446",
"created_at": "2022-09-04T14:45:27.024221Z",
"structure_string": "Cu36 P48 Se48 Br36\n1.0\n6.507259 0.000000 0.000000\n0.000000 19.288221 0.000000\n0.000000 0.075720 34.061192\nCu P Se Br\n36 48 48 36\ndirect\n0.739011 0.124101 0.070205 Cu\n0.965068 0.123219 0.735392 Cu\n0.272827 0.675924 0.646196 Cu\n0.239011 0.875899 0.929795 Cu\n0.234877 0.696125 0.858403 Cu\n0.748981 0.828279 0.532202 Cu\n0.752334 0.801786 0.985753 Cu\n0.770169 0.625706 0.581957 Cu\n0.249753 0.697128 0.525311 Cu\n0.465068 0.876781 0.264608 Cu\n0.270169 0.374294 0.418043 Cu\n0.731135 0.824727 0.864363 Cu\n0.470244 0.677449 0.312594 Cu\n0.951661 0.304645 0.809127 Cu\n0.777171 0.798989 0.652345 Cu\n0.749753 0.302872 0.474689 Cu\n0.469529 0.200905 0.680436 Cu\n0.467329 0.372628 0.751219 Cu\n0.746114 0.625498 0.916533 Cu\n0.231135 0.175273 0.135637 Cu\n0.772827 0.324076 0.353804 Cu\n0.248981 0.171721 0.467798 Cu\n0.451661 0.695355 0.190873 Cu\n0.248940 0.678781 0.979706 Cu\n0.748940 0.321219 0.020294 Cu\n0.734877 0.303875 0.141597 Cu\n0.967329 0.627372 0.248781 Cu\n0.277171 0.201011 0.347655 Cu\n0.952221 0.830718 0.198119 Cu\n0.969529 0.799095 0.319564 Cu\n0.452221 0.169282 0.801881 Cu\n0.252334 0.198214 0.014247 Cu\n0.246114 0.374502 0.083467 Cu\n0.970244 0.322551 0.687406 Cu\n0.263623 0.876092 0.597928 Cu\n0.763623 0.123908 0.402072 Cu\n0.362686 0.985155 0.593813 P\n0.106852 0.559249 0.064218 P\n0.839742 0.015199 0.072677 P\n0.370360 0.483307 0.419707 P\n0.805384 0.878013 0.475032 P\n0.350014 0.483147 0.083506 P\n0.405206 0.621277 0.367692 P\n0.868763 0.876671 0.141430 P\n0.913285 0.860323 0.373133 P\n0.144732 0.544723 0.725953 P\n0.898693 0.011440 0.739395 P\n0.368392 0.642063 0.136423 P\n0.367519 0.622387 0.700480 P\n0.640234 0.939490 0.719928 P\n0.305862 0.642274 0.469904 P\n0.105403 0.068713 0.939016 P\n0.348597 0.622473 0.032784 P\n0.410597 0.485072 0.752817 P\n0.606852 0.440751 0.935782 P\n0.299990 0.641969 0.803103 P\n0.142108 0.554059 0.390005 P\n0.368763 0.123329 0.858570 P\n0.850014 0.516853 0.916494 P\n0.795418 0.874462 0.807484 P\n0.867519 0.377613 0.299520 P\n0.295418 0.125538 0.192516 P\n0.642108 0.445941 0.609995 P\n0.413285 0.139677 0.626867 P\n0.339742 0.984801 0.927323 P\n0.873509 0.857311 0.704985 P\n0.910597 0.514928 0.247183 P\n0.355351 0.137810 0.962860 P\n0.644732 0.455277 0.274047 P\n0.799990 0.358031 0.196897 P\n0.605403 0.931287 0.060984 P\n0.868392 0.357937 0.863577 P\n0.140234 0.060510 0.280072 P\n0.373509 0.142689 0.295015 P\n0.643820 0.931908 0.385294 P\n0.305384 0.121987 0.524968 P\n0.848597 0.377527 0.967216 P\n0.862686 0.014845 0.406187 P\n0.143820 0.068092 0.614706 P\n0.905206 0.378723 0.632308 P\n0.398693 0.988560 0.260605 P\n0.805862 0.357726 0.530096 P\n0.855351 0.862190 0.037140 P\n0.870360 0.516693 0.580293 P\n0.539353 0.037763 0.974986 Se\n0.042282 0.478153 0.969163 Se\n0.608230 0.534267 0.703948 Se\n0.948374 0.802082 0.763299 Se\n0.542282 0.521847 0.030837 Se\n0.439919 0.698586 0.750252 Se\n0.039353 0.962237 0.025014 Se\n0.477114 0.540482 0.811071 Se\n0.501573 0.892717 0.440378 Se\n0.492517 0.531539 0.139014 Se\n0.993662 0.098722 0.225278 Se\n0.001573 0.107283 0.559622 Se\n0.992517 0.468461 0.860986 Se\n0.498536 0.398786 0.224645 Se\n0.972105 0.304814 0.581392 Se\n0.489691 0.692572 0.080280 Se\n0.604505 0.522718 0.373963 Se\n0.448374 0.197918 0.236701 Se\n0.603981 0.052452 0.302458 Se\n0.104505 0.477282 0.626037 Se\n0.481535 0.191608 0.567561 Se\n0.606320 0.039884 0.632360 Se\n0.500845 0.387603 0.560807 Se\n0.530721 0.886992 0.119596 Se\n0.530585 0.380392 0.882289 Se\n0.451576 0.535726 0.478401 Se\n0.439055 0.012447 0.529945 Se\n0.951576 0.464274 0.521599 Se\n0.000845 0.612397 0.439193 Se\n0.981018 0.987623 0.132494 Se\n0.939919 0.301414 0.249748 Se\n0.998536 0.601214 0.775355 Se\n0.030721 0.113008 0.880404 Se\n0.481018 0.012377 0.867506 Se\n0.106320 0.960116 0.367640 Se\n0.977114 0.459518 0.188929 Se\n0.989691 0.307428 0.919720 Se\n0.981535 0.808392 0.432439 Se\n0.493662 0.901278 0.774722 Se\n0.472105 0.695186 0.418608 Se\n0.103981 0.947548 0.697542 Se\n0.108230 0.465733 0.296052 Se\n0.961173 0.979181 0.803000 Se\n0.030585 0.619608 0.117711 Se\n0.939055 0.987553 0.470055 Se\n0.500182 0.189372 0.908303 Se\n0.461173 0.020819 0.197000 Se\n0.000182 0.810628 0.091697 Se\n0.357909 0.803279 0.985662 Br\n0.840184 0.181765 0.133616 Br\n0.868705 0.198104 0.679795 Br\n0.860427 0.877471 0.263624 Br\n0.847990 0.875031 0.927258 Br\n0.368452 0.323315 0.686089 Br\n0.340210 0.816227 0.203821 Br\n0.347990 0.124969 0.072742 Br\n0.380277 0.323861 0.353557 Br\n0.371200 0.124133 0.404586 Br\n0.856542 0.678868 0.980388 Br\n0.340184 0.818235 0.866384 Br\n0.840210 0.183773 0.796179 Br\n0.358386 0.818563 0.534058 Br\n0.375497 0.625384 0.582317 Br\n0.858386 0.181437 0.465942 Br\n0.840429 0.705824 0.197130 Br\n0.352863 0.625615 0.916259 Br\n0.858590 0.703549 0.527100 Br\n0.857909 0.196721 0.014338 Br\n0.875497 0.374616 0.417683 Br\n0.368705 0.801896 0.320205 Br\n0.382302 0.800905 0.652494 Br\n0.364114 0.624022 0.250126 Br\n0.880277 0.676139 0.646443 Br\n0.871200 0.875867 0.595414 Br\n0.882302 0.199095 0.347506 Br\n0.868452 0.676685 0.313911 Br\n0.864114 0.375978 0.749874 Br\n0.358590 0.296451 0.472900 Br\n0.342471 0.299812 0.139547 Br\n0.356542 0.321132 0.019612 Br\n0.842471 0.700188 0.860453 Br\n0.340429 0.294176 0.802870 Br\n0.852863 0.374385 0.083741 Br\n0.360427 0.122529 0.736376 Br\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Cu",
"P",
"Se",
"Br"
],
"chemical_system": "Br-Cu-P-Se",
"density": 4.055476979465903,
"density_atomic": 0.03929697975779092,
"volume": 4275.137708685938,
"volume_molar": 15.324691101244401,
"formula_full": "Cu36 P48 Se48 Br36",
"formula_reduced": "Cu3P4Se4Br3",
"formula_anonymous": "A3B3C4D4",
"energy": -712.16644955,
"energy_per_atom": -4.239086009226191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -670.28644955,
"band_gap": 1.1478000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.46e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.467000Z",
"spacegroup": 4
},
{
"id": "mp-863350",
"created_at": "2022-09-04T14:45:27.056353Z",
"structure_string": "Li1 V3 O1 F11\n1.0\n7.022415 0.000000 0.000000\n-0.320146 5.993666 0.000000\n-1.261984 -0.381084 5.351046\nLi V O F\n1 3 1 11\ndirect\n0.701702 0.946260 0.439556 Li\n0.026748 0.013351 0.994691 V\n0.601137 0.339196 0.149873 V\n0.395199 0.631024 0.851324 V\n0.344730 0.158397 0.003638 O\n0.919769 0.027634 0.709820 F\n0.574792 0.183057 0.395674 F\n0.890937 0.238446 0.074109 F\n0.648553 0.483288 0.860003 F\n0.173648 0.441851 0.699796 F\n0.792258 0.545482 0.312022 F\n0.349497 0.522101 0.141021 F\n0.138717 0.776619 0.911621 F\n0.480218 0.755067 0.592170 F\n0.640195 0.843997 0.011800 F\n0.018550 0.956040 0.285099 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.836658169584165,
"density_atomic": 0.07103988816874114,
"volume": 225.225579775621,
"volume_molar": 8.477125901008742,
"formula_full": "Li1 V3 O1 F11",
"formula_reduced": "LiV3OF11",
"formula_anonymous": "ABC3D11",
"energy": -94.54113475,
"energy_per_atom": -5.908820921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -83.67213475,
"band_gap": 0.4344,
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"is_magnetic": true,
"total_magnetization": 2.9999809,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.068000Z",
"spacegroup": 1
},
{
"id": "mp-1181579",
"created_at": "2022-09-04T14:45:27.103132Z",
"structure_string": "Cs1 Mn1 Cu3 Se4\n1.0\n6.250348 0.000003 -0.000011\n0.000003 6.253630 0.000010\n-0.000011 0.000010 6.257636\nCs Mn Cu Se\n1 1 3 4\ndirect\n0.499998 0.500002 0.500001 Cs\n0.000001 0.999999 0.000000 Mn\n0.000000 0.500001 0.000000 Cu\n0.000000 0.000000 0.499998 Cu\n0.500000 0.000000 0.000000 Cu\n0.212512 0.212587 0.212655 Se\n0.787489 0.787412 0.212655 Se\n0.212512 0.787412 0.787346 Se\n0.787489 0.212588 0.787346 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Cs",
"Mn",
"Cu",
"Se"
],
"chemical_system": "Cs-Cu-Mn-Se",
"density": 4.713711860660425,
"density_atomic": 0.03679559514889846,
"volume": 244.59449462850802,
"volume_molar": 16.36647195304377,
"formula_full": "Cs1 Mn1 Cu3 Se4",
"formula_reduced": "CsMnCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -40.69455379,
"energy_per_atom": -4.521617087777778,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -38.80655379,
"band_gap": 0.0921000000000002,
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"is_magnetic": true,
"total_magnetization": 2.999725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.924000Z",
"spacegroup": 215
},
{
"id": "mp-1095469",
"created_at": "2022-09-04T14:45:27.110784Z",
"structure_string": "Tm4 As4 Pt4\n1.0\n2.129903 -3.689101 0.000000\n2.129903 3.689101 0.000000\n0.000000 0.000000 15.336326\nTm As Pt\n4 4 4\ndirect\n0.000000 0.000000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.250000 Tm\n0.000000 0.000000 0.750000 Tm\n0.333333 0.666667 0.884923 As\n0.666667 0.333333 0.115077 As\n0.666667 0.333333 0.384923 As\n0.333333 0.666667 0.615077 As\n0.333333 0.666667 0.364298 Pt\n0.666667 0.333333 0.635702 Pt\n0.666667 0.333333 0.864298 Pt\n0.333333 0.666667 0.135702 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tm",
"As",
"Pt"
],
"chemical_system": "As-Pt-Tm",
"density": 12.097130398647543,
"density_atomic": 0.049790850876278034,
"volume": 241.0081327956817,
"volume_molar": 12.09487416666973,
"formula_full": "Tm4 As4 Pt4",
"formula_reduced": "TmAsPt",
"formula_anonymous": "ABC",
"energy": -74.85399653,
"energy_per_atom": -6.237833044166667,
"energy_above_hull": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.981000Z",
"spacegroup": 194
},
{
"id": "mp-28201",
"created_at": "2022-09-04T14:45:27.119031Z",
"structure_string": "Sr8 P10 Pd10\n1.0\n2.111004 -15.768807 0.000000\n2.111004 15.768807 0.000000\n0.000000 0.000000 8.705687\nSr P Pd\n8 10 10\ndirect\n0.193565 0.806435 0.504277 Sr\n0.806435 0.193565 0.495723 Sr\n0.806435 0.193565 0.004277 Sr\n0.193565 0.806435 0.995723 Sr\n0.420838 0.579162 0.000244 Sr\n0.579162 0.420838 0.500244 Sr\n0.579162 0.420838 0.999756 Sr\n0.420838 0.579162 0.499756 Sr\n0.729060 0.270940 0.250000 P\n0.957651 0.042349 0.250000 P\n0.956679 0.043321 0.750000 P\n0.042349 0.957651 0.750000 P\n0.043321 0.956679 0.250000 P\n0.343070 0.656930 0.750000 P\n0.656930 0.343070 0.250000 P\n0.655725 0.344275 0.750000 P\n0.270940 0.729060 0.750000 P\n0.344275 0.655725 0.250000 P\n0.266481 0.733519 0.250000 Pd\n0.733519 0.266481 0.750000 Pd\n0.000000 0.000000 0.500000 Pd\n0.120073 0.879927 0.250000 Pd\n0.879927 0.120073 0.750000 Pd\n0.881439 0.118561 0.250000 Pd\n0.118561 0.881439 0.750000 Pd\n0.499942 0.500058 0.250000 Pd\n0.500058 0.499942 0.750000 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"P",
"Pd"
],
"chemical_system": "P-Pd-Sr",
"density": 5.944630038946985,
"density_atomic": 0.048310006179724994,
"volume": 579.5900728274216,
"volume_molar": 12.46561786309066,
"formula_full": "Sr8 P10 Pd10",
"formula_reduced": "Sr4(PPd)5",
"formula_anonymous": "A4B5C5",
"energy": -145.95838529,
"energy_per_atom": -5.212799474642857,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -145.95838529,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:57.768000Z",
"spacegroup": 63
},
{
"id": "mp-850958",
"created_at": "2022-09-04T14:45:27.185765Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.276925 0.000000 0.000000\n-2.424695 5.558245 0.000000\n-0.124826 -2.183142 8.707461\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.596649 0.326174 0.965284 Li\n0.100438 0.331364 0.467543 Li\n0.903795 0.671549 0.533892 Li\n0.403365 0.672134 0.033204 Li\n0.546473 0.234190 0.294120 Mn\n0.043165 0.230244 0.791374 Mn\n0.954165 0.765924 0.207062 Mn\n0.451314 0.765059 0.709911 Fe\n0.558095 0.260348 0.633067 B\n0.939121 0.738860 0.864947 B\n0.059082 0.262755 0.132309 B\n0.442450 0.738495 0.369210 B\n0.620986 0.170166 0.753554 O\n0.729776 0.296749 0.517022 O\n0.831702 0.324517 0.134972 O\n0.332145 0.323955 0.635532 O\n0.122941 0.173957 0.253270 O\n0.773565 0.701573 0.983023 O\n0.228065 0.297913 0.015151 O\n0.867343 0.822746 0.743861 O\n0.669081 0.675293 0.365255 O\n0.172893 0.684720 0.861794 O\n0.276943 0.706544 0.487475 O\n0.376447 0.824769 0.247168 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.144698872935182,
"density_atomic": 0.09397256822857668,
"volume": 255.39367979837436,
"volume_molar": 6.408402870667412,
"formula_full": "Li4 Mn3 Fe1 B4 O12",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy": -188.76503177,
"energy_per_atom": -7.865209657083334,
"energy_above_hull": null,
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"energy_uncorrected": -173.26103177,
"band_gap": 2.9509000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.0000058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.228000Z",
"spacegroup": 1
},
{
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