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{
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"results": [
{
"id": "mp-1111726",
"created_at": "2022-09-04T14:46:36.929293Z",
"structure_string": "Rb2 Sc1 Ag1 Br6\n1.0\n0.000000 5.534647 5.534647\n5.534647 0.000000 5.534647\n5.534647 5.534647 0.000000\nRb Sc Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.759053 0.240947 0.240947 Br\n0.240947 0.240947 0.759053 Br\n0.240947 0.759053 0.759053 Br\n0.240947 0.759053 0.240947 Br\n0.759053 0.240947 0.759053 Br\n0.759053 0.759053 0.240947 Br\n",
"nsites": 10,
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"formula_full": "Rb2 Sc1 Ag1 Br6",
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{
"id": "mp-1110703",
"created_at": "2022-09-04T14:44:19.579339Z",
"structure_string": "Rb2 Na1 Mo1 Br6\n1.0\n0.000000 5.534656 5.534656\n5.534656 0.000000 5.534656\n5.534656 5.534656 0.000000\nRb Na Mo Br\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 Na\n0.000000 0.000000 0.000000 Mo\n0.763844 0.236156 0.236156 Br\n0.236156 0.236156 0.763844 Br\n0.236156 0.763844 0.763844 Br\n0.236156 0.763844 0.236156 Br\n0.763844 0.236156 0.763844 Br\n0.763844 0.763844 0.236156 Br\n",
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"volume": 339.07978151145716,
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"formula_full": "Rb2 Na1 Mo1 Br6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:39.556000Z",
"spacegroup": 225
},
{
"id": "mp-1209743",
"created_at": "2022-09-04T14:39:40.447430Z",
"structure_string": "Pr6 Ru2 Br6\n1.0\n4.253196 0.000000 0.000000\n0.000000 9.116872 0.000000\n0.000000 0.621883 12.242796\nPr Ru Br\n6 2 6\ndirect\n0.250000 0.319677 0.378700 Pr\n0.750000 0.680323 0.621300 Pr\n0.250000 0.897685 0.387053 Pr\n0.750000 0.102315 0.612947 Pr\n0.250000 0.879769 0.839481 Pr\n0.750000 0.120231 0.160519 Pr\n0.250000 0.887521 0.622752 Ru\n0.750000 0.112479 0.377248 Ru\n0.250000 0.394292 0.626631 Br\n0.750000 0.605708 0.373369 Br\n0.250000 0.885983 0.115015 Br\n0.750000 0.114017 0.884985 Br\n0.250000 0.353821 0.125806 Br\n0.750000 0.646179 0.874194 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ru",
"Br"
],
"chemical_system": "Br-Pr-Ru",
"density": 5.341325972319945,
"density_atomic": 0.029490773835885893,
"volume": 474.724741978933,
"volume_molar": 20.42042298894154,
"formula_full": "Pr6 Ru2 Br6",
"formula_reduced": "Pr3RuBr3",
"formula_anonymous": "AB3C3",
"energy": -77.82743092,
"energy_per_atom": -5.559102208571429,
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"total_magnetization": 1.04e-05,
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"updated_at": "2021-11-28T01:34:34.495000Z",
"spacegroup": 11
},
{
"id": "mp-30139",
"created_at": "2022-09-04T14:47:56.773736Z",
"structure_string": "Be2 Br4\n1.0\n-2.793471 3.124928 5.826790\n2.793471 -3.124928 5.826790\n2.793471 3.124928 -5.826790\nBe Br\n2 4\ndirect\n0.000000 0.250000 0.250000 Be\n0.000000 0.750000 0.750000 Be\n0.295555 0.103213 0.192342 Br\n0.704445 0.896787 0.807658 Br\n0.089129 0.396787 0.692342 Br\n0.910871 0.603213 0.307658 Br\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Be-Br",
"density": 2.7556871884807554,
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"volume": 203.45742333408523,
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"formula_full": "Be2 Br4",
"formula_reduced": "BeBr2",
"formula_anonymous": "AB2",
"energy": -22.42237695,
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"updated_at": "2021-11-28T01:38:23.174000Z",
"spacegroup": 72
},
{
"id": "mp-1223584",
"created_at": "2022-09-04T14:44:28.601831Z",
"structure_string": "K4 Bi12 S20\n1.0\n4.112696 0.000000 0.000000\n0.000000 16.989075 0.000000\n0.000000 0.000000 17.471478\nK Bi S\n4 12 20\ndirect\n0.250000 0.500725 0.290110 K\n0.250000 0.000725 0.209890 K\n0.750000 0.499275 0.709890 K\n0.750000 0.999275 0.790110 K\n0.750000 0.083549 0.431329 Bi\n0.750000 0.583549 0.068671 Bi\n0.250000 0.916451 0.568671 Bi\n0.250000 0.416451 0.931329 Bi\n0.750000 0.340026 0.124447 Bi\n0.750000 0.840026 0.375553 Bi\n0.250000 0.659974 0.875553 Bi\n0.250000 0.159974 0.624447 Bi\n0.250000 0.239290 0.290065 Bi\n0.250000 0.739290 0.209935 Bi\n0.750000 0.760710 0.709935 Bi\n0.750000 0.260710 0.790065 Bi\n0.250000 0.187682 0.460742 S\n0.250000 0.687682 0.039258 S\n0.750000 0.812318 0.539258 S\n0.750000 0.312318 0.960742 S\n0.250000 0.961238 0.400106 S\n0.250000 0.461238 0.099894 S\n0.750000 0.038762 0.599894 S\n0.750000 0.538762 0.900106 S\n0.250000 0.230870 0.137265 S\n0.250000 0.730870 0.362735 S\n0.750000 0.769130 0.862735 S\n0.750000 0.269130 0.637265 S\n0.750000 0.356058 0.283123 S\n0.750000 0.856058 0.216877 S\n0.250000 0.643942 0.716877 S\n0.250000 0.143942 0.783123 S\n0.750000 0.124956 0.280673 S\n0.750000 0.624956 0.219327 S\n0.250000 0.875044 0.719327 S\n0.250000 0.375044 0.780673 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Bi",
"S"
],
"chemical_system": "Bi-K-S",
"density": 4.496294537613909,
"density_atomic": 0.02949011816451297,
"volume": 1220.7479061009908,
"volume_molar": 20.42087700837619,
"formula_full": "K4 Bi12 S20",
"formula_reduced": "KBi3S5",
"formula_anonymous": "AB3C5",
"energy": -163.50951142,
"energy_per_atom": -4.541930872777778,
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"updated_at": "2021-11-28T01:36:40.834000Z",
"spacegroup": 62
},
{
"id": "mp-1026981",
"created_at": "2022-09-04T14:40:27.872494Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n1.728053 -2.993076 0.000000\n1.728053 2.993076 0.000000\n0.000000 0.000000 39.337744\nTe Mo W S\n6 2 2 2\ndirect\n0.000000 0.000000 0.328941 Te\n0.000000 0.000000 0.704563 Te\n0.333333 0.666667 0.422448 Te\n0.333333 0.666667 0.516855 Te\n0.000000 0.000000 0.234484 Te\n0.000000 0.000000 0.610608 Te\n0.000000 0.000000 0.093960 Mo\n0.333333 0.666667 0.657603 Mo\n0.000000 0.000000 0.469656 W\n0.333333 0.666667 0.281718 W\n0.333333 0.666667 0.056111 S\n0.333333 0.666667 0.131801 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.669278068335731,
"density_atomic": 0.02948947207298445,
"volume": 406.92488391453094,
"volume_molar": 20.421324413999706,
"formula_full": "Te6 Mo2 W2 S2",
"formula_reduced": "Te3MoWS",
"formula_anonymous": "ABCD3",
"energy": -81.45745146,
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"updated_at": "2021-11-28T01:34:56.592000Z",
"spacegroup": 156
},
{
"id": "mp-27974",
"created_at": "2022-09-04T14:44:53.628170Z",
"structure_string": "Pu2 Br6\n1.0\n2.022354 -7.294100 0.000000\n2.022354 7.294100 0.000000\n0.000000 0.000000 9.195371\nPu Br\n2 6\ndirect\n0.261250 0.738750 0.250000 Pu\n0.738750 0.261250 0.750000 Pu\n0.658545 0.341455 0.431324 Br\n0.341455 0.658545 0.568676 Br\n0.098442 0.901558 0.750000 Br\n0.901558 0.098442 0.250000 Br\n0.658545 0.341455 0.068676 Br\n0.341455 0.658545 0.931324 Br\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Br-Pu",
"density": 5.921582870599985,
"density_atomic": 0.029489122106610144,
"volume": 271.28647543586106,
"volume_molar": 20.421566766987972,
"formula_full": "Pu2 Br6",
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"updated_at": "2021-11-28T01:36:49.562000Z",
"spacegroup": 63
},
{
"id": "mp-1186542",
"created_at": "2022-09-04T14:45:14.832996Z",
"structure_string": "Pm6 Tm2\n1.0\n3.647355 -6.317403 0.000000\n3.647355 6.317403 0.000000\n0.000000 0.000000 5.886834\nPm Tm\n6 2\ndirect\n0.167861 0.335722 0.250000 Pm\n0.664278 0.832139 0.250000 Pm\n0.167861 0.832139 0.250000 Pm\n0.832139 0.664278 0.750000 Pm\n0.335722 0.167861 0.750000 Pm\n0.832139 0.167861 0.750000 Pm\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.393333911445458,
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"volume": 271.2866377666802,
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"formula_full": "Pm6 Tm2",
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"updated_at": "2021-11-28T01:37:01.126000Z",
"spacegroup": 194
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{
"id": "mp-16897",
"created_at": "2022-09-04T14:47:44.578922Z",
"structure_string": "Sr16 Sb24\n1.0\n13.114689 0.000000 0.000000\n0.000000 6.739093 0.000000\n0.000000 0.010654 15.347865\nSr Sb\n16 24\ndirect\n0.876099 0.253754 0.996446 Sr\n0.376099 0.746246 0.503554 Sr\n0.123901 0.746246 0.003554 Sr\n0.623901 0.253754 0.496446 Sr\n0.873016 0.753088 0.495959 Sr\n0.373016 0.246912 0.004041 Sr\n0.126984 0.246912 0.504041 Sr\n0.626984 0.753088 0.995959 Sr\n0.721397 0.994151 0.244316 Sr\n0.221397 0.005849 0.255684 Sr\n0.278603 0.005849 0.755684 Sr\n0.778603 0.994151 0.744316 Sr\n0.528572 0.492609 0.252484 Sr\n0.028572 0.507391 0.247516 Sr\n0.471428 0.507391 0.747516 Sr\n0.971428 0.492609 0.752484 Sr\n0.631487 0.262802 0.071697 Sb\n0.131487 0.737198 0.428303 Sb\n0.368513 0.737198 0.928303 Sb\n0.868513 0.262802 0.571697 Sb\n0.778546 0.535384 0.159305 Sb\n0.278546 0.464616 0.340695 Sb\n0.221454 0.464616 0.840695 Sb\n0.721454 0.535384 0.659305 Sb\n0.795388 0.419605 0.343171 Sb\n0.295388 0.580395 0.156829 Sb\n0.204612 0.580395 0.656829 Sb\n0.704612 0.419605 0.843171 Sb\n0.954723 0.084792 0.345884 Sb\n0.454723 0.915208 0.154116 Sb\n0.045277 0.915208 0.654116 Sb\n0.545277 0.084792 0.845884 Sb\n0.968771 0.965963 0.162009 Sb\n0.468771 0.034037 0.337991 Sb\n0.031229 0.034037 0.837991 Sb\n0.531229 0.965963 0.662009 Sb\n0.616665 0.764348 0.423442 Sb\n0.116665 0.235652 0.076558 Sb\n0.383335 0.235652 0.576558 Sb\n0.883335 0.764348 0.923442 Sb\n",
"nsites": 40,
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"elements": [
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"density": 5.29350632222306,
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"volume": 1356.461326981765,
"volume_molar": 20.42200261645144,
"formula_full": "Sr16 Sb24",
"formula_reduced": "Sr2Sb3",
"formula_anonymous": "A2B3",
"energy": -162.72406543,
"energy_per_atom": -4.06810163575,
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"spacegroup": 14
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{
"id": "mp-1196556",
"created_at": "2022-09-04T14:42:26.772037Z",
"structure_string": "Nb6 Cl12 O16\n1.0\n0.000000 8.322742 8.322742\n8.322742 0.000000 8.322742\n8.322742 8.322742 0.000000\nNb Cl O\n6 12 16\ndirect\n0.862856 0.137144 0.137144 Nb\n0.862856 0.862856 0.137144 Nb\n0.137144 0.862856 0.137144 Nb\n0.137144 0.137144 0.862856 Nb\n0.862856 0.137144 0.862856 Nb\n0.137144 0.862856 0.862856 Nb\n0.584415 0.000000 0.415585 Cl\n0.000000 0.584415 0.415585 Cl\n0.000000 0.000000 0.415585 Cl\n0.000000 0.415585 0.000000 Cl\n0.000000 0.415585 0.584415 Cl\n0.584415 0.415585 0.000000 Cl\n0.415585 0.000000 0.584415 Cl\n0.415585 0.000000 0.000000 Cl\n0.415585 0.584415 0.000000 Cl\n0.000000 0.584415 0.000000 Cl\n0.584415 0.000000 0.000000 Cl\n0.000000 0.000000 0.584415 Cl\n0.758804 0.241196 0.241196 O\n0.758804 0.758804 0.241196 O\n0.241196 0.758804 0.241196 O\n0.241196 0.241196 0.758804 O\n0.758804 0.241196 0.758804 O\n0.241196 0.758804 0.758804 O\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 O\n0.920536 0.920536 0.238391 O\n0.920536 0.238391 0.920536 O\n0.238391 0.920536 0.920536 O\n0.920536 0.920536 0.920536 O\n0.079464 0.079464 0.761609 O\n0.079464 0.761609 0.079464 O\n0.761609 0.079464 0.079464 O\n0.079464 0.079464 0.079464 O\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "Cl-Nb-O",
"density": 1.7842005843755533,
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"volume": 1152.9999582927467,
"volume_molar": 20.42214130915603,
"formula_full": "Nb6 Cl12 O16",
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"formula_anonymous": "A3B6C8",
"energy": -207.19483862,
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"spacegroup": 225
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{
"id": "mp-16989",
"created_at": "2022-09-04T14:45:15.082092Z",
"structure_string": "K20 Sn4 As12\n1.0\n8.462652 0.000000 0.000000\n0.000000 9.372645 0.000000\n0.000000 9.271454 15.392694\nK Sn As\n20 4 12\ndirect\n0.160875 0.837085 0.741186 K\n0.660875 0.162915 0.758814 K\n0.839125 0.162915 0.258814 K\n0.339125 0.837085 0.241186 K\n0.170012 0.158574 0.419737 K\n0.670012 0.841426 0.080263 K\n0.829988 0.841426 0.580263 K\n0.329988 0.158574 0.919737 K\n0.007602 0.106044 0.086394 K\n0.507602 0.893956 0.413606 K\n0.992398 0.893956 0.913606 K\n0.492398 0.106044 0.586394 K\n0.519371 0.266374 0.076289 K\n0.019371 0.733626 0.423711 K\n0.480629 0.733626 0.923711 K\n0.980629 0.266374 0.576289 K\n0.985361 0.553568 0.255676 K\n0.485361 0.446432 0.244324 K\n0.014639 0.446432 0.744324 K\n0.514639 0.553568 0.755676 K\n0.359435 0.488170 0.585515 Sn\n0.859435 0.511830 0.914485 Sn\n0.640565 0.511830 0.414485 Sn\n0.140565 0.488170 0.085515 Sn\n0.315750 0.484722 0.434650 As\n0.815750 0.515278 0.065350 As\n0.684250 0.515278 0.565350 As\n0.184250 0.484722 0.934650 As\n0.227551 0.198552 0.223790 As\n0.727551 0.801448 0.276210 As\n0.772449 0.801448 0.776210 As\n0.272449 0.198552 0.723790 As\n0.259588 0.759127 0.079791 As\n0.759588 0.240873 0.420209 As\n0.740412 0.240873 0.920209 As\n0.240412 0.759127 0.579791 As\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Sn",
"As"
],
"chemical_system": "As-K-Sn",
"density": 2.932158303508285,
"density_atomic": 0.0294862276850866,
"volume": 1220.9089743347504,
"volume_molar": 20.423571384975265,
"formula_full": "K20 Sn4 As12",
"formula_reduced": "K5SnAs3",
"formula_anonymous": "AB3C5",
"energy": -109.8575285,
"energy_per_atom": -3.051598013888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.8575285,
"band_gap": 0.9611,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.162000Z",
"spacegroup": 14
},
{
"id": "mp-1195439",
"created_at": "2022-09-04T14:40:29.909179Z",
"structure_string": "Ba8 U4 Ti4 Te28\n1.0\n6.182160 0.000000 0.000000\n0.000000 12.709745 0.000000\n0.000000 0.000000 18.993420\nBa U Ti Te\n8 4 4 28\ndirect\n0.250000 0.323562 0.941915 Ba\n0.250000 0.823562 0.558085 Ba\n0.750000 0.676438 0.058085 Ba\n0.750000 0.176438 0.441915 Ba\n0.250000 0.445238 0.276766 Ba\n0.250000 0.945238 0.223234 Ba\n0.750000 0.554762 0.723234 Ba\n0.750000 0.054762 0.776766 Ba\n0.250000 0.292837 0.623298 U\n0.250000 0.792837 0.876702 U\n0.750000 0.707163 0.376702 U\n0.750000 0.207163 0.123298 U\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.001747 0.080631 0.601812 Te\n0.498253 0.580631 0.898188 Te\n0.501747 0.919369 0.398188 Te\n0.998253 0.419369 0.101812 Te\n0.998253 0.919369 0.398188 Te\n0.501747 0.419369 0.101812 Te\n0.498253 0.080631 0.601812 Te\n0.001747 0.580631 0.898188 Te\n0.002234 0.307922 0.766986 Te\n0.497766 0.807922 0.733014 Te\n0.502234 0.692078 0.233014 Te\n0.997766 0.192078 0.266986 Te\n0.997766 0.692078 0.233014 Te\n0.502234 0.192078 0.266986 Te\n0.497766 0.307922 0.766986 Te\n0.002234 0.807922 0.733014 Te\n0.250000 0.039091 0.877071 Te\n0.250000 0.539091 0.622929 Te\n0.750000 0.960909 0.122929 Te\n0.750000 0.460909 0.377071 Te\n0.250000 0.321669 0.459792 Te\n0.250000 0.821669 0.040208 Te\n0.750000 0.678331 0.540208 Te\n0.750000 0.178331 0.959792 Te\n0.250000 0.639860 0.415580 Te\n0.250000 0.139860 0.084420 Te\n0.750000 0.360140 0.584420 Te\n0.750000 0.860140 0.915580 Te\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"U",
"Ti",
"Te"
],
"chemical_system": "Ba-Te-Ti-U",
"density": 6.470212430919694,
"density_atomic": 0.029483051195182554,
"volume": 1492.3828510391581,
"volume_molar": 20.425771810836185,
"formula_full": "Ba8 U4 Ti4 Te28",
"formula_reduced": "Ba2UTiTe7",
"formula_anonymous": "ABC2D7",
"energy": -236.94873342,
"energy_per_atom": -5.385198486818182,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.13273342,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0479549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.271000Z",
"spacegroup": 62
}
]
}