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{
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"results": [
{
"id": "mp-1247323",
"created_at": "2022-09-04T14:42:00.639049Z",
"structure_string": "Re4 W4 N12\n1.0\n3.745064 -0.074544 -1.059370\n-1.489904 7.902101 0.332647\n-1.742588 -2.562086 8.938651\nRe W N\n4 4 12\ndirect\n0.408164 0.556457 0.698675 Re\n0.591836 0.443543 0.301325 Re\n0.990319 0.123876 0.124612 Re\n0.009681 0.876124 0.875388 Re\n0.675099 0.745729 0.538655 W\n0.324901 0.254271 0.461345 W\n0.157600 0.807595 0.169439 W\n0.842400 0.192405 0.830561 W\n0.147387 0.010497 0.329712 N\n0.852613 0.989503 0.670288 N\n0.748332 0.676574 0.951911 N\n0.251668 0.323426 0.048089 N\n0.426011 0.011758 0.120741 N\n0.573989 0.988242 0.879259 N\n0.107602 0.655642 0.490897 N\n0.892398 0.344358 0.509103 N\n0.023368 0.347567 0.272213 N\n0.976632 0.652433 0.727787 N\n0.472143 0.675839 0.279518 N\n0.527857 0.324161 0.720482 N\n",
"nsites": 20,
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"elements": [
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"density": 11.03011856357084,
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"formula_full": "Re4 W4 N12",
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"spacegroup": 2
},
{
"id": "mp-1195070",
"created_at": "2022-09-04T14:41:54.647716Z",
"structure_string": "Zr16 Cu4 Sb28\n1.0\n11.290148 0.000000 0.000000\n0.000000 11.290148 0.000000\n0.000000 0.000000 8.772933\nZr Cu Sb\n16 4 28\ndirect\n0.500000 0.500000 0.301278 Zr\n0.000000 0.000000 0.301278 Zr\n0.745741 0.245741 0.293307 Zr\n0.254259 0.754259 0.293307 Zr\n0.245741 0.254259 0.293307 Zr\n0.754259 0.745741 0.293307 Zr\n0.000000 0.500000 0.284848 Zr\n0.500000 0.000000 0.284848 Zr\n0.004926 0.248797 0.820390 Zr\n0.995074 0.751203 0.820390 Zr\n0.504926 0.251203 0.820390 Zr\n0.495074 0.748797 0.820390 Zr\n0.751203 0.004926 0.820390 Zr\n0.248797 0.995074 0.820390 Zr\n0.748797 0.504926 0.820390 Zr\n0.251203 0.495074 0.820390 Zr\n0.874119 0.374119 0.552089 Cu\n0.125881 0.625881 0.552089 Cu\n0.374119 0.125881 0.552089 Cu\n0.625881 0.874119 0.552089 Cu\n0.000000 0.500000 0.933094 Sb\n0.500000 0.000000 0.933094 Sb\n0.500000 0.500000 0.947097 Sb\n0.000000 0.000000 0.947097 Sb\n0.253156 0.246844 0.942003 Sb\n0.746844 0.753156 0.942003 Sb\n0.753156 0.253156 0.942003 Sb\n0.246844 0.746844 0.942003 Sb\n0.108047 0.391953 0.557889 Sb\n0.891953 0.608047 0.557889 Sb\n0.608047 0.108047 0.557889 Sb\n0.391953 0.891953 0.557889 Sb\n0.497182 0.250846 0.174884 Sb\n0.502818 0.749154 0.174884 Sb\n0.997182 0.249154 0.174884 Sb\n0.002818 0.750846 0.174884 Sb\n0.749154 0.497182 0.174884 Sb\n0.250846 0.502818 0.174884 Sb\n0.750846 0.997182 0.174884 Sb\n0.249154 0.002818 0.174884 Sb\n0.642780 0.375160 0.556852 Sb\n0.357220 0.624840 0.556852 Sb\n0.142780 0.124840 0.556852 Sb\n0.857220 0.875160 0.556852 Sb\n0.624840 0.642780 0.556852 Sb\n0.375160 0.357220 0.556852 Sb\n0.875160 0.142780 0.556852 Sb\n0.124840 0.857220 0.556852 Sb\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Cu",
"Sb"
],
"chemical_system": "Cu-Sb-Zr",
"density": 7.607350735408062,
"density_atomic": 0.042923700380069395,
"volume": 1118.263327135879,
"volume_molar": 14.029873255746233,
"formula_full": "Zr16 Cu4 Sb28",
"formula_reduced": "Zr4CuSb7",
"formula_anonymous": "AB4C7",
"energy": -299.75998466,
"energy_per_atom": -6.244999680416666,
"energy_above_hull": null,
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"energy_uncorrected": -294.38398466,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.547000Z",
"spacegroup": 100
},
{
"id": "mp-1102877",
"created_at": "2022-09-04T14:41:54.804079Z",
"structure_string": "Pr2 Pd10\n1.0\n-2.551828 -4.419896 0.000000\n-2.552796 4.420455 0.001346\n0.002509 -0.001448 -9.430552\nPr Pd\n2 10\ndirect\n0.666703 0.333336 0.249726 Pr\n0.333367 0.666664 0.750274 Pr\n0.677824 0.000000 0.500000 Pd\n0.321855 0.321608 0.500012 Pd\n0.000247 0.678392 0.499988 Pd\n0.321309 0.000000 0.000000 Pd\n0.678396 0.678156 0.000001 Pd\n0.000240 0.321844 0.999999 Pd\n0.666497 0.333257 0.750074 Pd\n0.333240 0.666743 0.249926 Pd\n0.000294 0.000068 0.750193 Pd\n0.000227 0.999932 0.249807 Pd\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Pr",
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],
"chemical_system": "Pd-Pr",
"density": 10.50409774972728,
"density_atomic": 0.05639503969458646,
"volume": 212.7846715772756,
"volume_molar": 10.67849369840604,
"formula_full": "Pr2 Pd10",
"formula_reduced": "PrPd5",
"formula_anonymous": "AB5",
"energy": -66.97798502,
"energy_per_atom": -5.581498751666667,
"energy_above_hull": null,
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"energy_uncorrected": -66.97798502,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:38.246000Z",
"spacegroup": 182
},
{
"id": "mp-9372",
"created_at": "2022-09-04T14:42:06.037760Z",
"structure_string": "Ba2 Cu1 P2 O8\n1.0\n2.599003 6.164960 0.000000\n-2.599003 6.164960 0.000000\n0.000000 1.865769 6.749209\nBa Cu P O\n2 1 2 8\ndirect\n0.173192 0.173192 0.785110 Ba\n0.826808 0.826808 0.214890 Ba\n0.500000 0.500000 0.500000 Cu\n0.132908 0.132908 0.297591 P\n0.867092 0.867092 0.702409 P\n0.121548 0.633969 0.564359 O\n0.366031 0.878452 0.435641 O\n0.878452 0.366031 0.435641 O\n0.633969 0.121548 0.564359 O\n0.254760 0.254760 0.159793 O\n0.952945 0.952945 0.824719 O\n0.047055 0.047055 0.175281 O\n0.745240 0.745240 0.840207 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"P",
"O"
],
"chemical_system": "Ba-Cu-O-P",
"density": 4.054903115403289,
"density_atomic": 0.060106776248663896,
"volume": 216.28177073111578,
"volume_molar": 10.019071285883287,
"formula_full": "Ba2 Cu1 P2 O8",
"formula_reduced": "Ba2Cu(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -95.72337548,
"energy_per_atom": -7.363336575384616,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -90.22737548,
"band_gap": 0.0,
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"total_magnetization": 0.9983771,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.688000Z",
"spacegroup": 12
},
{
"id": "mp-19124",
"created_at": "2022-09-04T14:42:06.422305Z",
"structure_string": "Ca3 Mn2 O7\n1.0\n-1.893043 1.893043 9.683421\n1.893043 -1.893043 9.683421\n1.893043 1.893043 -9.683421\nCa Mn O\n3 2 7\ndirect\n0.500000 0.500000 0.000000 Ca\n0.683738 0.683738 0.000000 Ca\n0.316262 0.316262 0.000000 Ca\n0.899887 0.899887 0.000000 Mn\n0.100113 0.100113 0.000000 Mn\n0.000000 0.000000 0.000000 O\n0.801911 0.801911 0.000000 O\n0.198089 0.198089 0.000000 O\n0.902178 0.402178 0.500000 O\n0.402178 0.902178 0.500000 O\n0.097822 0.597822 0.500000 O\n0.597822 0.097822 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.092605521525244,
"density_atomic": 0.08645129097647085,
"volume": 138.8064870340224,
"volume_molar": 6.9659350276666485,
"formula_full": "Ca3 Mn2 O7",
"formula_reduced": "Ca3Mn2O7",
"formula_anonymous": "A2B3C7",
"energy": -90.23223394,
"energy_per_atom": -7.519352828333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:34.583000Z",
"spacegroup": 139
},
{
"id": "mp-1099713",
"created_at": "2022-09-04T14:42:06.041893Z",
"structure_string": "Sr7 Ca1 Mn4 Fe4 O24\n1.0\n5.517359 -5.516806 0.000000\n5.517359 5.516806 0.000000\n0.001106 0.000000 7.802333\nSr Ca Mn Fe O\n7 1 4 4 24\ndirect\n0.250693 0.250693 0.749251 Sr\n0.749316 0.250710 0.749316 Sr\n0.749251 0.250693 0.250693 Sr\n0.250710 0.749316 0.749316 Sr\n0.749262 0.749262 0.749262 Sr\n0.250693 0.749251 0.250693 Sr\n0.749316 0.749316 0.250710 Sr\n0.250999 0.250999 0.250999 Ca\n0.499479 0.000712 0.499479 Mn\n0.499479 0.499479 0.000712 Mn\n0.000712 0.499479 0.499479 Mn\n0.499525 0.499525 0.499525 Mn\n0.000628 0.000628 0.000628 Fe\n0.499404 0.000615 0.000615 Fe\n0.000615 0.000615 0.499404 Fe\n0.000615 0.499404 0.000615 Fe\n0.002319 0.247138 0.002319 O\n0.497479 0.253610 0.002450 O\n0.002450 0.253610 0.497479 O\n0.497152 0.250981 0.497152 O\n0.000548 0.752983 0.000548 O\n0.499560 0.746337 0.000469 O\n0.000469 0.746337 0.499560 O\n0.499691 0.748969 0.499691 O\n0.000548 0.000548 0.752983 O\n0.499560 0.000469 0.746337 O\n0.002319 0.002319 0.247138 O\n0.497479 0.002450 0.253610 O\n0.000469 0.499560 0.746337 O\n0.499691 0.499691 0.748969 O\n0.002450 0.497479 0.253610 O\n0.497152 0.497152 0.250981 O\n0.247138 0.002319 0.002319 O\n0.752983 0.000548 0.000548 O\n0.253610 0.002450 0.497479 O\n0.746337 0.000469 0.499560 O\n0.253610 0.497479 0.002450 O\n0.746337 0.499560 0.000469 O\n0.250981 0.497152 0.497152 O\n0.748969 0.499691 0.499691 O\n",
"nsites": 40,
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"elements": [
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"Ca",
"Mn",
"Fe",
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],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 5.176003626455885,
"density_atomic": 0.08421443870423637,
"volume": 474.9779327091545,
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"formula_full": "Sr7 Ca1 Mn4 Fe4 O24",
"formula_reduced": "Sr7CaMn4(FeO6)4",
"formula_anonymous": "AB4C4D7E24",
"energy": -296.67861109,
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"updated_at": "2021-11-28T01:35:33.238000Z",
"spacegroup": 160
},
{
"id": "mp-1111844",
"created_at": "2022-09-04T14:42:06.043265Z",
"structure_string": "Rb2 Ce1 Ag1 F6\n1.0\n0.000000 4.739462 4.739462\n4.739462 0.000000 4.739462\n4.739462 4.739462 0.000000\nRb Ce Ag F\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 Ce\n0.000000 0.000000 0.000000 Ag\n0.740761 0.259239 0.259239 F\n0.259239 0.259239 0.740761 F\n0.259239 0.740761 0.740761 F\n0.259239 0.740761 0.259239 F\n0.740761 0.259239 0.740761 F\n0.740761 0.740761 0.259239 F\n",
"nsites": 10,
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"elements": [
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"Ce",
"Ag",
"F"
],
"chemical_system": "Ag-Ce-F-Rb",
"density": 4.15610023979143,
"density_atomic": 0.04696592364641804,
"volume": 212.92033081867586,
"volume_molar": 12.822362028558322,
"formula_full": "Rb2 Ce1 Ag1 F6",
"formula_reduced": "Rb2CeAgF6",
"formula_anonymous": "ABC2D6",
"energy": -53.40711364,
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"updated_at": "2021-11-28T01:35:32.275000Z",
"spacegroup": 225
},
{
"id": "mp-568724",
"created_at": "2022-09-04T14:42:06.054453Z",
"structure_string": "Yb6 Ge6 Pd6\n1.0\n-2.222523 3.755623 10.633171\n2.222523 -3.755623 10.633171\n2.222523 3.755623 -10.633171\nYb Ge Pd\n6 6 6\ndirect\n0.462799 0.000000 0.462799 Yb\n0.050242 0.500000 0.550242 Yb\n0.119021 0.663984 0.455036 Yb\n0.791052 0.336016 0.455036 Yb\n0.386220 0.831271 0.554949 Yb\n0.723678 0.168729 0.554949 Yb\n0.905403 0.062362 0.843040 Ge\n0.936150 0.769037 0.167113 Ge\n0.780678 0.937638 0.843040 Ge\n0.239450 0.398788 0.840662 Ge\n0.441873 0.601212 0.840662 Ge\n0.398075 0.230963 0.167113 Ge\n0.738937 0.570931 0.168006 Pd\n0.597075 0.429069 0.168006 Pd\n0.068658 0.895880 0.172778 Pd\n0.109263 0.269566 0.839698 Pd\n0.276898 0.104120 0.172778 Pd\n0.570132 0.730434 0.839698 Pd\n",
"nsites": 18,
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"elements": [
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],
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"density": 9.881328315962802,
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"volume": 355.0185481067428,
"volume_molar": 11.877620383942427,
"formula_full": "Yb6 Ge6 Pd6",
"formula_reduced": "YbGePd",
"formula_anonymous": "ABC",
"energy": -83.87316009,
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"updated_at": "2021-11-28T01:35:33.197000Z",
"spacegroup": 44
},
{
"id": "mp-1521767",
"created_at": "2022-09-04T14:42:06.056732Z",
"structure_string": "Sr1 Eu1 Sn1 Sb1 O6\n1.0\n0.000000 -4.171620 -4.171620\n4.171620 0.000000 -4.171620\n4.171620 -4.171620 0.000000\nSr Eu Sn Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Sn\n0.000000 -0.000000 -0.000000 Sb\n0.751012 0.248988 0.248988 O\n0.248988 0.751012 0.751012 O\n0.751012 0.248988 0.751012 O\n0.248988 0.751012 0.248988 O\n0.751012 0.751012 0.248988 O\n0.248988 0.248988 0.751012 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 6.588178562449576,
"density_atomic": 0.06887407537395446,
"volume": 145.19251177899105,
"volume_molar": 8.74369743231042,
"formula_full": "Sr1 Eu1 Sn1 Sb1 O6",
"formula_reduced": "SrEuSnSbO6",
"formula_anonymous": "ABCDE6",
"energy": -74.26189436,
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"updated_at": "2021-11-28T01:35:33.108000Z",
"spacegroup": 216
},
{
"id": "mp-541407",
"created_at": "2022-09-04T14:41:54.752727Z",
"structure_string": "Rb8 Cu8 Sn8 S24\n1.0\n5.595684 5.594610 0.000000\n-5.595684 5.594610 0.000000\n0.000000 2.803380 20.296889\nRb Cu Sn S\n8 8 8 24\ndirect\n0.601988 0.727652 0.589994 Rb\n0.272348 0.398012 0.910006 Rb\n0.398012 0.272348 0.410006 Rb\n0.727652 0.601988 0.089994 Rb\n0.896874 0.272597 0.410247 Rb\n0.727403 0.103126 0.089753 Rb\n0.103126 0.727403 0.589753 Rb\n0.272597 0.896874 0.910247 Rb\n0.563786 0.436214 0.750000 Cu\n0.436214 0.563786 0.250000 Cu\n0.562150 0.940067 0.750070 Cu\n0.059933 0.437850 0.749930 Cu\n0.437850 0.059933 0.249930 Cu\n0.940067 0.562150 0.250070 Cu\n0.062521 0.937479 0.750000 Cu\n0.937479 0.062521 0.250000 Cu\n0.842847 0.217379 0.628742 Sn\n0.782621 0.157153 0.871258 Sn\n0.157153 0.782621 0.371258 Sn\n0.217379 0.842847 0.128742 Sn\n0.342668 0.218073 0.629378 Sn\n0.781927 0.657332 0.870622 Sn\n0.657332 0.781927 0.370622 Sn\n0.218073 0.342668 0.129378 Sn\n0.327657 0.941526 0.689251 S\n0.058474 0.672343 0.810749 S\n0.672343 0.058474 0.310749 S\n0.941526 0.327657 0.189251 S\n0.327258 0.463461 0.689803 S\n0.536539 0.672742 0.810197 S\n0.672742 0.536539 0.310197 S\n0.463461 0.327258 0.189803 S\n0.827957 0.941310 0.687566 S\n0.058690 0.172043 0.812434 S\n0.172043 0.058690 0.312434 S\n0.941310 0.827957 0.187566 S\n0.827836 0.465334 0.686931 S\n0.534666 0.172164 0.813069 S\n0.172164 0.534666 0.313069 S\n0.465334 0.827836 0.186931 S\n0.610789 0.236883 0.551922 S\n0.763117 0.389211 0.948078 S\n0.389211 0.763117 0.448078 S\n0.236883 0.610789 0.051922 S\n0.113410 0.237219 0.551887 S\n0.762781 0.886590 0.948113 S\n0.886590 0.762781 0.448113 S\n0.237219 0.113410 0.051887 S\n",
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],
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"volume": 1270.8154044508995,
"volume_molar": 15.943810928290933,
"formula_full": "Rb8 Cu8 Sn8 S24",
"formula_reduced": "RbCuSnS3",
"formula_anonymous": "ABCD3",
"energy": -214.648782,
"energy_per_atom": -4.471849625,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:35:32.080000Z",
"spacegroup": 15
},
{
"id": "mp-1103553",
"created_at": "2022-09-04T14:41:54.704989Z",
"structure_string": "Tm1 Ga6 Fe6\n1.0\n-5.008410 0.000000 0.000000\n-2.504205 -4.234679 4.328983\n-2.504205 4.234679 4.328983\nTm Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.666226 0.333774 Ga\n0.000000 0.333774 0.666226 Ga\n0.342464 0.657536 0.657536 Ga\n0.657536 0.342464 0.342464 Ga\n0.321656 0.178344 0.178344 Ga\n0.678344 0.821656 0.821656 Ga\n0.500000 0.245128 0.754872 Fe\n0.500000 0.754872 0.245128 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Ga",
"Fe"
],
"chemical_system": "Fe-Ga-Tm",
"density": 8.340746777399255,
"density_atomic": 0.07079573697563367,
"volume": 183.62687578878248,
"volume_molar": 8.506360717839108,
"formula_full": "Tm1 Ga6 Fe6",
"formula_reduced": "Tm(GaFe)6",
"formula_anonymous": "AB6C6",
"energy": -77.66884544,
"energy_per_atom": -5.974526572307692,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -77.66884544,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:33.832000Z",
"spacegroup": 71
},
{
"id": "mp-1017035",
"created_at": "2022-09-04T14:41:54.702365Z",
"structure_string": "Mg12 Sb2 W2\n1.0\n5.014730 0.000000 0.000000\n0.000000 6.191607 0.000000\n0.000000 0.000000 10.530307\nMg Sb W\n12 2 2\ndirect\n0.000000 0.244170 0.080868 Mg\n0.000000 0.755830 0.080868 Mg\n0.000000 0.500000 0.833932 Mg\n0.500000 0.238924 0.914743 Mg\n0.500000 0.761076 0.914743 Mg\n0.500000 0.500000 0.666355 Mg\n0.000000 0.744170 0.580868 Mg\n0.000000 0.255830 0.580868 Mg\n0.000000 0.000000 0.333932 Mg\n0.500000 0.738924 0.414743 Mg\n0.500000 0.261076 0.414743 Mg\n0.500000 0.000000 0.166355 Mg\n0.500000 0.500000 0.177023 Sb\n0.500000 0.000000 0.677023 Sb\n0.000000 0.500000 0.331467 W\n0.000000 0.000000 0.831467 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Sb",
"W"
],
"chemical_system": "Mg-Sb-W",
"density": 4.5854033061722905,
"density_atomic": 0.04893594871529443,
"volume": 326.9580016336613,
"volume_molar": 12.306169427788864,
"formula_full": "Mg12 Sb2 W2",
"formula_reduced": "Mg6SbW",
"formula_anonymous": "ABC6",
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"total_magnetization": 0.0087216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.340000Z",
"spacegroup": 38
}
]
}