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{
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{
"id": "mp-27786",
"created_at": "2022-09-04T14:42:47.907103Z",
"structure_string": "Sb2 As4 Cl26\n1.0\n5.406220 -8.268683 0.000000\n5.406220 8.268683 0.000000\n0.000000 0.000000 12.183042\nSb As Cl\n2 4 26\ndirect\n0.790316 0.209684 0.000841 Sb\n0.209684 0.790316 0.500841 Sb\n0.552160 0.447840 0.850399 As\n0.856956 0.143044 0.538359 As\n0.447840 0.552160 0.350399 As\n0.143044 0.856956 0.038359 As\n0.074261 0.242475 0.599011 Cl\n0.311000 0.377705 0.869684 Cl\n0.332238 0.667762 0.607880 Cl\n0.667762 0.332238 0.107880 Cl\n0.088660 0.911340 0.390306 Cl\n0.911340 0.088660 0.890306 Cl\n0.310335 0.004766 0.617612 Cl\n0.689665 0.995234 0.117612 Cl\n0.995234 0.689665 0.617612 Cl\n0.004766 0.310335 0.117612 Cl\n0.425074 0.892394 0.382817 Cl\n0.574926 0.107606 0.882817 Cl\n0.107606 0.574926 0.382817 Cl\n0.892394 0.425074 0.882817 Cl\n0.622295 0.689000 0.869684 Cl\n0.242475 0.074261 0.099011 Cl\n0.757525 0.925739 0.599011 Cl\n0.925739 0.757525 0.099011 Cl\n0.735627 0.264373 0.591383 Cl\n0.264373 0.735627 0.091383 Cl\n0.860209 0.139791 0.365259 Cl\n0.139791 0.860209 0.865259 Cl\n0.558298 0.441702 0.666125 Cl\n0.441702 0.558298 0.166125 Cl\n0.377705 0.311000 0.369684 Cl\n0.689000 0.622295 0.369684 Cl\n",
"nsites": 32,
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"elements": [
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"As",
"Cl"
],
"chemical_system": "As-Cl-Sb",
"density": 2.2333989268833814,
"density_atomic": 0.029378808873208803,
"volume": 1089.2204696964934,
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"formula_full": "Sb2 As4 Cl26",
"formula_reduced": "SbAs2Cl13",
"formula_anonymous": "AB2C13",
"energy": -110.4511468,
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"updated_at": "2021-11-28T01:35:51.586000Z",
"spacegroup": 36
},
{
"id": "mp-1037409",
"created_at": "2022-09-04T14:42:47.914739Z",
"structure_string": "Mg30 Cu1 Si1 O32\n1.0\n8.532942 0.000000 0.000000\n-0.000000 8.543831 0.000000\n-0.000000 0.000000 8.543831\nMg Cu Si O\n30 1 1 32\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.244851 0.244851 Mg\n0.000000 0.244851 0.755149 Mg\n0.000000 0.755149 0.244851 Mg\n0.000000 0.755149 0.755149 Mg\n0.500000 0.248311 0.248311 Mg\n0.500000 0.248311 0.751689 Mg\n0.500000 0.751689 0.248311 Mg\n0.500000 0.751689 0.751689 Mg\n0.248205 0.000000 0.246578 Mg\n0.248205 0.000000 0.753422 Mg\n0.251256 0.500000 0.247771 Mg\n0.251256 0.500000 0.752229 Mg\n0.751795 0.000000 0.246578 Mg\n0.751795 -0.000000 0.753422 Mg\n0.748744 0.500000 0.247771 Mg\n0.748744 0.500000 0.752229 Mg\n0.248205 0.246578 -0.000000 Mg\n0.251256 0.247771 0.500000 Mg\n0.248205 0.753422 0.000000 Mg\n0.251256 0.752229 0.500000 Mg\n0.751795 0.246578 -0.000000 Mg\n0.748744 0.247771 0.500000 Mg\n0.751795 0.753422 0.000000 Mg\n0.748744 0.752229 0.500000 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Si\n0.262810 0.000000 0.000000 O\n0.249006 0.000000 0.500000 O\n0.249006 0.500000 -0.000000 O\n0.224804 0.500000 0.500000 O\n0.737190 0.000000 -0.000000 O\n0.750994 0.000000 0.500000 O\n0.750994 0.500000 0.000000 O\n0.775196 0.500000 0.500000 O\n0.248963 0.251173 0.251173 O\n0.248963 0.251173 0.748827 O\n0.248963 0.748827 0.251173 O\n0.248963 0.748827 0.748827 O\n0.751037 0.251173 0.251173 O\n0.751037 0.251173 0.748827 O\n0.751037 0.748827 0.251173 O\n0.751037 0.748827 0.748827 O\n0.000000 0.000000 0.268776 O\n0.000000 0.000000 0.731224 O\n0.000000 0.500000 0.281484 O\n0.000000 0.500000 0.718516 O\n0.500000 0.000000 0.253339 O\n0.500000 -0.000000 0.746661 O\n0.500000 0.500000 0.254692 O\n0.500000 0.500000 0.745308 O\n0.000000 0.268776 -0.000000 O\n0.000000 0.281484 0.500000 O\n0.000000 0.731224 0.000000 O\n0.000000 0.718516 0.500000 O\n0.500000 0.253339 0.000000 O\n0.500000 0.254692 0.500000 O\n0.500000 0.746661 -0.000000 O\n0.500000 0.745308 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-Mg-O-Si",
"density": 3.5530204288024345,
"density_atomic": 0.102748592586921,
"volume": 622.8795780911421,
"volume_molar": 5.8610445246785465,
"formula_full": "Mg30 Cu1 Si1 O32",
"formula_reduced": "Mg30CuSiO32",
"formula_anonymous": "ABC30D32",
"energy": -402.76094179,
"energy_per_atom": -6.29313971546875,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -380.77694179,
"band_gap": 0.4217999999999993,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.026000Z",
"spacegroup": 123
},
{
"id": "mp-1096436",
"created_at": "2022-09-04T14:42:47.916118Z",
"structure_string": "Tl2 In1 Sn1\n1.0\n-5.679481 6.254464 8.846872\n5.679481 -6.254464 8.846872\n5.679481 6.254464 -8.846872\nTl In Sn\n2 1 1\ndirect\n0.000000 0.257750 0.257750 Tl\n0.000000 0.742250 0.742250 Tl\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"In",
"Sn"
],
"chemical_system": "In-Sn-Tl",
"density": 0.8484668619395287,
"density_atomic": 0.0031820830345209764,
"volume": 1257.0382220092351,
"volume_molar": 189.25152784099362,
"formula_full": "Tl2 In1 Sn1",
"formula_reduced": "Tl2InSn",
"formula_anonymous": "ABC2",
"energy": -7.17720997,
"energy_per_atom": -1.7943024925,
"energy_above_hull": null,
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"energy_uncorrected": -7.17720997,
"band_gap": 0.0,
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"total_magnetization": 0.1786232,
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"updated_at": "2021-11-28T01:35:51.352000Z",
"spacegroup": 71
},
{
"id": "mp-1222931",
"created_at": "2022-09-04T14:42:47.921870Z",
"structure_string": "La1 Fe1 Ni4\n1.0\n2.519317 -4.363585 0.000000\n2.519317 4.363585 0.000000\n0.000000 0.000000 3.963391\nLa Fe Ni\n1 1 4\ndirect\n0.666667 0.333333 0.000000 La\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.000000 Ni\n0.666147 0.833074 0.500000 Ni\n0.166926 0.833074 0.500000 Ni\n0.166926 0.333853 0.500000 Ni\n",
"nsites": 6,
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"elements": [
"La",
"Fe",
"Ni"
],
"chemical_system": "Fe-La-Ni",
"density": 8.184901017173484,
"density_atomic": 0.06885382611845667,
"volume": 87.14112690960053,
"volume_molar": 8.746268870577303,
"formula_full": "La1 Fe1 Ni4",
"formula_reduced": "LaFeNi4",
"formula_anonymous": "ABC4",
"energy": -37.72951047,
"energy_per_atom": -6.288251745,
"energy_above_hull": null,
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"energy_uncorrected": -37.72951047,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:50.721000Z",
"spacegroup": 187
},
{
"id": "mp-1227933",
"created_at": "2022-09-04T14:42:47.924862Z",
"structure_string": "K8 Mo12 S4 O68\n1.0\n10.951575 0.000000 0.000000\n0.000000 9.392529 0.000000\n0.000000 6.518416 15.748804\nK Mo S O\n8 12 4 68\ndirect\n0.722011 0.980698 0.501063 K\n0.277989 0.019302 0.498937 K\n0.222011 0.019302 0.998937 K\n0.777989 0.980698 0.001063 K\n0.000965 0.629112 0.642508 K\n0.999035 0.370888 0.357492 K\n0.499035 0.629112 0.142508 K\n0.500965 0.370888 0.857492 K\n0.171949 0.175251 0.220104 Mo\n0.827483 0.175051 0.219984 Mo\n0.828051 0.824749 0.779896 Mo\n0.172517 0.824949 0.780016 Mo\n0.672517 0.175051 0.719984 Mo\n0.328051 0.175251 0.720104 Mo\n0.327483 0.824949 0.280016 Mo\n0.671949 0.824749 0.279896 Mo\n0.999988 0.866428 0.211703 Mo\n0.000012 0.133572 0.788297 Mo\n0.500012 0.866428 0.711703 Mo\n0.499988 0.133572 0.288297 Mo\n0.999874 0.937669 0.391986 S\n0.000126 0.062331 0.608014 S\n0.500126 0.937669 0.891986 S\n0.499874 0.062331 0.108014 S\n0.999729 0.330758 0.758704 O\n0.000271 0.669242 0.241296 O\n0.500271 0.330758 0.258704 O\n0.499729 0.669242 0.741296 O\n0.827539 0.080098 0.775682 O\n0.172648 0.081488 0.775504 O\n0.172461 0.919902 0.224318 O\n0.827352 0.918512 0.224496 O\n0.327352 0.081488 0.275504 O\n0.672461 0.080098 0.275682 O\n0.672648 0.918512 0.724496 O\n0.327539 0.919902 0.724318 O\n0.784295 0.754136 0.884981 O\n0.216058 0.754787 0.885033 O\n0.215705 0.245864 0.115019 O\n0.783942 0.245213 0.114967 O\n0.283942 0.754787 0.385033 O\n0.715705 0.754136 0.384981 O\n0.716058 0.245213 0.614967 O\n0.284295 0.245864 0.615019 O\n0.001208 0.148122 0.516474 O\n0.998792 0.851878 0.483526 O\n0.498792 0.148122 0.016474 O\n0.501208 0.851878 0.983526 O\n0.496929 0.620083 0.529368 O\n0.503071 0.379917 0.470632 O\n0.003071 0.620083 0.029368 O\n0.996929 0.379917 0.970632 O\n0.839574 0.661312 0.756408 O\n0.161447 0.661221 0.756826 O\n0.160426 0.338688 0.243592 O\n0.838553 0.338779 0.243174 O\n0.338553 0.661221 0.256826 O\n0.660426 0.661312 0.256408 O\n0.661447 0.338779 0.743174 O\n0.339574 0.338688 0.743592 O\n0.056304 0.499787 0.500073 O\n0.943696 0.500213 0.499927 O\n0.556304 0.500213 0.999927 O\n0.443696 0.499787 0.000073 O\n0.000179 0.875410 0.794549 O\n0.999821 0.124590 0.205451 O\n0.499821 0.875410 0.294549 O\n0.500179 0.124590 0.705451 O\n0.888699 0.960896 0.634949 O\n0.111731 0.961212 0.635589 O\n0.111301 0.039104 0.365051 O\n0.888269 0.038788 0.364411 O\n0.388269 0.961212 0.135589 O\n0.611301 0.960896 0.134949 O\n0.611731 0.038788 0.864411 O\n0.388699 0.039104 0.865051 O\n0.999562 0.173233 0.652379 O\n0.000438 0.826767 0.347621 O\n0.500438 0.173233 0.152379 O\n0.499562 0.826767 0.847621 O\n0.600763 0.636653 0.560502 O\n0.400261 0.623400 0.570773 O\n0.399237 0.363347 0.439498 O\n0.599739 0.376600 0.429227 O\n0.099739 0.623400 0.070773 O\n0.899237 0.636653 0.060502 O\n0.900261 0.376600 0.929227 O\n0.100763 0.363347 0.939498 O\n0.999877 0.062306 0.899672 O\n0.000123 0.937694 0.100328 O\n0.500123 0.062306 0.399672 O\n0.499877 0.937694 0.600328 O\n",
"nsites": 92,
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"elements": [
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"Mo",
"S",
"O"
],
"chemical_system": "K-Mo-O-S",
"density": 2.7474099461637578,
"density_atomic": 0.05679121013366888,
"volume": 1619.9690019540094,
"volume_molar": 10.604001474569303,
"formula_full": "K8 Mo12 S4 O68",
"formula_reduced": "K2Mo3SO17",
"formula_anonymous": "AB2C3D17",
"energy": -605.05535025,
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"updated_at": "2021-11-28T01:35:52.724000Z",
"spacegroup": 14
},
{
"id": "mp-973892",
"created_at": "2022-09-04T14:42:47.925616Z",
"structure_string": "Eu1 Al1 O3\n1.0\n3.768155 0.000000 0.000000\n0.000000 3.768155 0.000000\n0.000000 0.000000 3.768155\nEu Al O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"O"
],
"chemical_system": "Al-Eu-O",
"density": 7.043378478043641,
"density_atomic": 0.09345095153771191,
"volume": 53.50400309174233,
"volume_molar": 6.444172756838949,
"formula_full": "Eu1 Al1 O3",
"formula_reduced": "EuAlO3",
"formula_anonymous": "ABC3",
"energy": -45.4548975,
"energy_per_atom": -9.0909795,
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"energy_uncorrected": -43.39389750000001,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:52.544000Z",
"spacegroup": 221
},
{
"id": "mp-680426",
"created_at": "2022-09-04T14:42:47.929157Z",
"structure_string": "Pu62 Pt40\n1.0\n10.830047 0.000000 -3.133759\n-0.906778 10.792019 -3.133759\n0.000883 0.000960 20.283863\nPu Pt\n62 40\ndirect\n0.166348 0.666348 0.332695 Pu\n0.436893 0.125018 0.424855 Pu\n0.987963 0.299838 0.424855 Pu\n0.563107 0.874982 0.575145 Pu\n0.660058 0.839942 1.000000 Pu\n0.058071 0.356212 0.274082 Pu\n0.356212 0.216011 0.274082 Pu\n0.922239 0.422239 0.844478 Pu\n0.374982 0.063107 0.575145 Pu\n0.849574 0.117798 0.100527 Pu\n0.650426 0.517271 0.899473 Pu\n0.982729 0.849574 0.100527 Pu\n0.799838 0.487963 0.424855 Pu\n0.512037 0.374982 0.575145 Pu\n0.874982 0.012037 0.575145 Pu\n0.558071 0.417869 0.274082 Pu\n0.617798 0.349574 0.100527 Pu\n0.249047 0.382202 0.899473 Pu\n0.941929 0.643788 0.725918 Pu\n0.517271 0.249047 0.899473 Pu\n0.216011 0.917869 0.274082 Pu\n0.716011 0.856212 0.274082 Pu\n0.783989 0.082131 0.725918 Pu\n0.125018 0.987963 0.424855 Pu\n0.012037 0.700162 0.575145 Pu\n0.417869 0.716011 0.274082 Pu\n0.749047 0.017271 0.899473 Pu\n0.487963 0.625018 0.424855 Pu\n0.200162 0.512037 0.575145 Pu\n0.643788 0.783989 0.725918 Pu\n0.856212 0.558071 0.274082 Pu\n0.333652 0.833652 0.667305 Pu\n0.299838 0.436893 0.424855 Pu\n0.482729 0.750953 0.100527 Pu\n0.382202 0.650426 0.899473 Pu\n0.250000 0.750000 0.500000 Pu\n0.441929 0.582131 0.725918 Pu\n0.750953 0.617798 0.100527 Pu\n0.150426 0.882202 0.899473 Pu\n0.422239 0.922239 0.844478 Pu\n0.577761 0.077761 0.155522 Pu\n0.017271 0.150426 0.899473 Pu\n0.582131 0.283989 0.725918 Pu\n0.143788 0.441929 0.725918 Pu\n0.666348 0.166348 0.332695 Pu\n0.917869 0.058071 0.274082 Pu\n0.750000 0.250000 0.500000 Pu\n0.283989 0.143788 0.725918 Pu\n0.117798 0.250953 0.100527 Pu\n0.936893 0.799838 0.424855 Pu\n0.250953 0.982729 0.100527 Pu\n0.882202 0.749047 0.899473 Pu\n0.839942 0.339942 1.000000 Pu\n0.833652 0.333652 0.667305 Pu\n0.349574 0.482729 0.100527 Pu\n0.160058 0.660058 0.000000 Pu\n0.082131 0.941929 0.725918 Pu\n0.077761 0.577761 0.155522 Pu\n0.063107 0.200162 0.575145 Pu\n0.339942 0.160058 0.000000 Pu\n0.625018 0.936893 0.424855 Pu\n0.700162 0.563107 0.575145 Pu\n0.403728 0.903728 0.000000 Pt\n0.392419 0.253986 0.146405 Pt\n0.177147 0.177147 0.354294 Pt\n0.607581 0.746014 0.853595 Pt\n0.967160 0.784395 0.251555 Pt\n0.892419 0.392419 0.146405 Pt\n0.596272 0.096272 1.000000 Pt\n0.467160 0.967160 0.251555 Pt\n0.284395 0.467160 0.251555 Pt\n0.032840 0.215605 0.748445 Pt\n0.677147 0.677147 0.354294 Pt\n0.107581 0.607581 0.853595 Pt\n0.715605 0.532840 0.748445 Pt\n0.322853 0.322853 0.645706 Pt\n0.096272 0.403728 0.000000 Pt\n0.899246 0.899246 0.798492 Pt\n0.753986 0.892419 0.146405 Pt\n0.444512 0.633941 0.578453 Pt\n0.600754 0.600754 0.201508 Pt\n0.253986 0.753986 0.146405 Pt\n0.555488 0.366059 0.421547 Pt\n0.366059 0.866059 0.421547 Pt\n0.399246 0.399246 0.798492 Pt\n0.944512 0.444512 0.578453 Pt\n0.100754 0.100754 0.201508 Pt\n0.246014 0.107581 0.853595 Pt\n0.903728 0.596272 1.000000 Pt\n0.750000 0.750000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.133941 0.944512 0.578453 Pt\n0.746014 0.246014 0.853595 Pt\n0.532840 0.032840 0.748445 Pt\n0.215605 0.715605 0.748445 Pt\n0.784395 0.284395 0.251555 Pt\n0.866059 0.055488 0.421547 Pt\n0.000000 0.000000 0.000000 Pt\n0.633941 0.133941 0.578453 Pt\n0.055488 0.555488 0.421547 Pt\n0.822853 0.822853 0.645706 Pt\n0.250000 0.250000 0.500000 Pt\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Pu",
"Pt"
],
"chemical_system": "Pt-Pu",
"density": 16.061394892052267,
"density_atomic": 0.04302337955220086,
"volume": 2370.8039921931745,
"volume_molar": 13.997367995448274,
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