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{
"id": "mp-1192794",
"created_at": "2022-09-04T14:48:11.730902Z",
"structure_string": "Gd16 In4 Ir4\n1.0\n0.000000 6.916641 6.916641\n6.916641 0.000000 6.916641\n6.916641 6.916641 0.000000\nGd In Ir\n16 4 4\ndirect\n0.439275 0.439275 0.060725 Gd\n0.060725 0.439275 0.060725 Gd\n0.439275 0.060725 0.060725 Gd\n0.060725 0.060725 0.439275 Gd\n0.439275 0.060725 0.439275 Gd\n0.060725 0.439275 0.439275 Gd\n0.809021 0.809021 0.190979 Gd\n0.190979 0.809021 0.190979 Gd\n0.809021 0.190979 0.190979 Gd\n0.190979 0.190979 0.809021 Gd\n0.809021 0.190979 0.809021 Gd\n0.190979 0.809021 0.809021 Gd\n0.651621 0.651621 0.045138 Gd\n0.651621 0.045138 0.651621 Gd\n0.045138 0.651621 0.651621 Gd\n0.651621 0.651621 0.651621 Gd\n0.417688 0.417688 0.746935 In\n0.417688 0.746935 0.417688 In\n0.746935 0.417688 0.417688 In\n0.417688 0.417688 0.417688 In\n0.859081 0.859081 0.422756 Ir\n0.859081 0.422756 0.859081 Ir\n0.422756 0.859081 0.859081 Ir\n0.859081 0.859081 0.859081 Ir\n",
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},
{
"id": "mp-1104777",
"created_at": "2022-09-04T14:47:59.784067Z",
"structure_string": "Gd6 Sb2 O6\n1.0\n1.964962 6.689556 0.000000\n-1.964962 6.689556 0.000000\n0.000000 5.689795 10.521195\nGd Sb O\n6 2 6\ndirect\n0.119639 0.119639 0.557816 Gd\n0.880361 0.880361 0.442184 Gd\n0.342935 0.342935 0.207682 Gd\n0.657065 0.657065 0.792318 Gd\n0.871887 0.871887 0.900475 Gd\n0.128113 0.128113 0.099525 Gd\n0.381454 0.381454 0.680409 Sb\n0.618546 0.618546 0.319591 Sb\n0.309743 0.309743 0.409864 O\n0.690257 0.690257 0.590136 O\n0.335765 0.335765 0.015297 O\n0.664235 0.664235 0.984703 O\n0.936317 0.936317 0.196868 O\n0.063683 0.063683 0.803132 O\n",
"nsites": 14,
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"elements": [
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"Sb",
"O"
],
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"density": 7.702554677494002,
"density_atomic": 0.050615265630036654,
"volume": 276.596394896562,
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"formula_full": "Gd6 Sb2 O6",
"formula_reduced": "Gd3SbO3",
"formula_anonymous": "AB3C3",
"energy": -166.32801561,
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"spacegroup": 12
},
{
"id": "mp-1192965",
"created_at": "2022-09-04T14:47:58.701252Z",
"structure_string": "Yb8 Pb4 S16\n1.0\n4.034504 0.000000 0.000000\n0.000000 12.625576 0.000000\n0.000000 0.000000 14.032924\nYb Pb S\n8 4 16\ndirect\n0.250000 0.545806 0.884992 Yb\n0.250000 0.045806 0.615008 Yb\n0.750000 0.454194 0.115008 Yb\n0.750000 0.954194 0.384992 Yb\n0.250000 0.661793 0.385133 Yb\n0.250000 0.161793 0.114867 Yb\n0.750000 0.338207 0.614867 Yb\n0.750000 0.838207 0.885133 Yb\n0.250000 0.720498 0.144429 Pb\n0.250000 0.220498 0.355571 Pb\n0.750000 0.279502 0.855571 Pb\n0.750000 0.779502 0.644429 Pb\n0.250000 0.851336 0.502746 S\n0.250000 0.351336 0.997254 S\n0.750000 0.148664 0.497254 S\n0.750000 0.648664 0.002746 S\n0.250000 0.734850 0.790720 S\n0.250000 0.234850 0.709280 S\n0.750000 0.265150 0.209280 S\n0.750000 0.765150 0.290720 S\n0.250000 0.513285 0.536383 S\n0.250000 0.013285 0.963617 S\n0.750000 0.486715 0.463617 S\n0.750000 0.986715 0.036383 S\n0.250000 0.532269 0.224909 S\n0.250000 0.032269 0.275091 S\n0.750000 0.467731 0.775091 S\n0.750000 0.967731 0.724909 S\n",
"nsites": 28,
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"elements": [
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],
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"density": 6.333020804181984,
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"formula_full": "Yb8 Pb4 S16",
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"spacegroup": 62
},
{
"id": "mp-29034",
"created_at": "2022-09-04T14:48:01.083103Z",
"structure_string": "Tl16 Ge8 Te24\n1.0\n8.557292 0.000000 0.000000\n0.000000 8.773852 0.000000\n0.000000 0.000000 22.008235\nTl Ge Te\n16 8 24\ndirect\n0.770119 0.546100 0.492935 Tl\n0.270119 0.953900 0.007065 Tl\n0.729881 0.046100 0.507065 Tl\n0.229881 0.453900 0.992935 Tl\n0.229881 0.453900 0.507065 Tl\n0.729881 0.046100 0.992935 Tl\n0.270119 0.953900 0.492935 Tl\n0.770119 0.546100 0.007065 Tl\n0.822091 0.479063 0.331779 Tl\n0.322091 0.020937 0.168221 Tl\n0.677909 0.979063 0.668221 Tl\n0.177909 0.520937 0.831779 Tl\n0.177909 0.520937 0.668221 Tl\n0.677909 0.979063 0.831779 Tl\n0.322091 0.020937 0.331779 Tl\n0.822091 0.479063 0.168221 Tl\n0.826385 0.985225 0.168728 Ge\n0.826385 0.985225 0.331272 Ge\n0.326385 0.514775 0.168728 Ge\n0.673615 0.485225 0.668728 Ge\n0.173615 0.014775 0.831272 Ge\n0.173615 0.014775 0.668728 Ge\n0.673615 0.485225 0.831272 Ge\n0.326385 0.514775 0.331272 Ge\n0.485190 0.338491 0.406750 Te\n0.985190 0.161509 0.093250 Te\n0.014810 0.838491 0.593250 Te\n0.514810 0.661509 0.906750 Te\n0.514810 0.661509 0.593250 Te\n0.014810 0.838491 0.906750 Te\n0.985190 0.161509 0.406750 Te\n0.485190 0.338491 0.093250 Te\n0.625774 0.812513 0.389996 Te\n0.625774 0.812513 0.110004 Te\n0.125774 0.687487 0.389996 Te\n0.874226 0.312513 0.889996 Te\n0.374226 0.187487 0.610004 Te\n0.374226 0.187487 0.889996 Te\n0.874226 0.312513 0.610004 Te\n0.125774 0.687487 0.110004 Te\n0.997371 0.825604 0.250000 Te\n0.497371 0.674396 0.250000 Te\n0.502629 0.325604 0.750000 Te\n0.002629 0.174396 0.750000 Te\n0.668205 0.155169 0.250000 Te\n0.168205 0.344831 0.250000 Te\n0.831795 0.655169 0.750000 Te\n0.331795 0.844831 0.750000 Te\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Ge",
"Te"
],
"chemical_system": "Ge-Te-Tl",
"density": 6.947759752129458,
"density_atomic": 0.02904887827177815,
"volume": 1652.3873848386577,
"volume_molar": 20.731061294888928,
"formula_full": "Tl16 Ge8 Te24",
"formula_reduced": "Tl2GeTe3",
"formula_anonymous": "AB2C3",
"energy": -169.63210965000002,
"energy_per_atom": -3.5340022843750005,
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"updated_at": "2021-11-28T01:38:29.712000Z",
"spacegroup": 62
},
{
"id": "mp-1094299",
"created_at": "2022-09-04T14:48:12.026403Z",
"structure_string": "Sr3 Mg3\n1.0\n3.524513 -5.413170 0.000000\n3.524513 5.413170 0.000000\n0.000000 0.000000 5.872271\nSr Mg\n3 3\ndirect\n0.611149 0.611149 0.000000 Sr\n0.694817 0.062507 0.500000 Sr\n0.062507 0.694817 0.500000 Sr\n0.310072 0.010086 0.000000 Mg\n0.010086 0.310072 0.000000 Mg\n0.311368 0.311368 0.500000 Mg\n",
"nsites": 6,
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"elements": [
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"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.4883449616374973,
"density_atomic": 0.026777151884916438,
"volume": 224.07162740036586,
"volume_molar": 22.489848008787934,
"formula_full": "Sr3 Mg3",
"formula_reduced": "SrMg",
"formula_anonymous": "AB",
"energy": -9.73656778,
"energy_per_atom": -1.6227612966666667,
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"updated_at": "2021-11-28T01:38:29.714000Z",
"spacegroup": 38
},
{
"id": "mp-1034096",
"created_at": "2022-09-04T14:48:08.731030Z",
"structure_string": "Rb1 Mg14 Bi1 O16\n1.0\n8.818392 0.000000 0.000000\n0.000000 8.818392 -0.000000\n0.000000 0.000000 4.549405\nRb Mg Bi O\n1 14 1 16\ndirect\n0.000000 0.000000 -0.000000 Rb\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n-0.000000 0.251474 0.500000 Mg\n0.000000 0.748526 0.500000 Mg\n0.500000 0.234567 0.500000 Mg\n0.500000 0.765433 0.500000 Mg\n0.251474 0.000000 0.500000 Mg\n0.234567 0.500000 0.500000 Mg\n0.748526 0.000000 0.500000 Mg\n0.765433 0.500000 0.500000 Mg\n0.243330 0.243330 0.000000 Mg\n0.243330 0.756670 0.000000 Mg\n0.756670 0.243330 -0.000000 Mg\n0.756670 0.756670 -0.000000 Mg\n0.500000 0.500000 -0.000000 Bi\n0.279332 0.000000 -0.000000 O\n0.237862 0.500000 -0.000000 O\n0.720668 0.000000 0.000000 O\n0.762138 0.500000 0.000000 O\n0.252854 0.252854 0.500000 O\n0.252854 0.747146 0.500000 O\n0.747146 0.252854 0.500000 O\n0.747146 0.747146 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.279332 0.000000 O\n0.000000 0.720668 -0.000000 O\n0.500000 0.237862 0.000000 O\n0.500000 0.762138 0.000000 O\n",
"nsites": 32,
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"elements": [
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"volume": 353.7801008664791,
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"formula_full": "Rb1 Mg14 Bi1 O16",
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"updated_at": "2021-11-28T01:38:29.715000Z",
"spacegroup": 123
},
{
"id": "mp-8639",
"created_at": "2022-09-04T14:48:00.577842Z",
"structure_string": "Ru1\n1.0\n0.000000 1.912736 1.912736\n1.912736 0.000000 1.912736\n1.912736 1.912736 0.000000\nRu\n1\ndirect\n0.000000 0.000000 0.000000 Ru\n",
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"updated_at": "2021-11-28T01:38:29.720000Z",
"spacegroup": 225
},
{
"id": "mp-1208821",
"created_at": "2022-09-04T14:48:08.546232Z",
"structure_string": "Sr2 Zn2 O10\n1.0\n5.476155 0.000000 0.000000\n-2.253117 6.507894 0.000000\n-2.340791 -2.363964 6.925584\nSr Zn O\n2 2 10\ndirect\n0.547911 0.476409 0.741735 Sr\n0.452089 0.523591 0.258265 Sr\n0.142994 0.972323 0.303731 Zn\n0.857006 0.027677 0.696269 Zn\n0.306867 0.801367 0.047501 O\n0.693133 0.198633 0.952499 O\n0.778473 0.719404 0.105704 O\n0.221527 0.280596 0.894296 O\n0.158440 0.753242 0.871230 O\n0.841560 0.246758 0.128770 O\n0.379610 0.249828 0.414412 O\n0.620390 0.750172 0.585588 O\n0.961426 0.668869 0.268196 O\n0.038574 0.331131 0.731804 O\n",
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"density": 3.135529344862136,
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"volume": 246.81559888290252,
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"formula_full": "Sr2 Zn2 O10",
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"formula_anonymous": "ABC5",
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{
"id": "mp-867956",
"created_at": "2022-09-04T14:48:08.503293Z",
"structure_string": "Li4 Mn5 Ni1 P6 O24\n1.0\n8.494886 0.000000 0.000000\n3.792289 7.716066 0.000000\n3.902847 2.564183 7.229614\nLi Mn Ni P O\n4 5 1 6 24\ndirect\n0.749669 0.140767 0.353121 Li\n0.235521 0.847471 0.658813 Li\n0.653883 0.241661 0.846179 Li\n0.851717 0.650782 0.240270 Li\n0.007781 0.002030 0.992674 Mn\n0.356447 0.353835 0.352731 Mn\n0.489621 0.510144 0.500869 Mn\n0.147362 0.143482 0.148768 Mn\n0.651597 0.659661 0.653190 Mn\n0.847528 0.849404 0.852993 Ni\n0.059678 0.752165 0.448375 P\n0.439133 0.057360 0.751821 P\n0.746626 0.444202 0.054274 P\n0.247648 0.540185 0.961336 P\n0.560065 0.952157 0.249257 P\n0.951881 0.247722 0.540617 P\n0.456502 0.903690 0.696544 O\n0.681233 0.471647 0.902713 O\n0.905930 0.690806 0.466772 O\n0.062973 0.922877 0.259032 O\n0.021616 0.811353 0.608038 O\n0.249654 0.607116 0.424386 O\n0.250691 0.080177 0.908120 O\n0.432668 0.245896 0.583336 O\n0.176231 0.384455 0.005494 O\n0.592364 0.419980 0.252851 O\n0.095041 0.731753 0.943664 O\n0.394916 0.006112 0.190287 O\n0.603103 0.029067 0.803818 O\n0.892261 0.249548 0.081947 O\n0.395812 0.563032 0.765154 O\n0.807961 0.600162 0.026079 O\n0.575346 0.755094 0.400043 O\n0.749933 0.929391 0.088394 O\n0.760717 0.397470 0.568836 O\n0.969074 0.186419 0.390777 O\n0.942874 0.090360 0.734638 O\n0.117155 0.310889 0.488381 O\n0.319262 0.501523 0.114033 O\n0.550521 0.095154 0.314375 O\n",
"nsites": 40,
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"formula_full": "Li4 Mn5 Ni1 P6 O24",
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"spacegroup": 1
},
{
"id": "mp-861881",
"created_at": "2022-09-04T14:48:09.594876Z",
"structure_string": "Li1 Ge1 Au2\n1.0\n0.000000 3.234297 3.234297\n3.234297 0.000000 3.234297\n3.234297 3.234297 0.000000\nLi Ge Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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"volume": 67.66587302285184,
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"formula_full": "Li1 Ge1 Au2",
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{
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],
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"formula_full": "Na1 Cd2 Pd1",
"formula_reduced": "NaCd2Pd",
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{
"id": "mp-1027159",
"created_at": "2022-09-04T14:48:06.695396Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n1.628980 -2.821477 0.000000\n1.628980 2.821477 0.000000\n0.000000 0.000000 36.709406\nMo W Se S\n2 2 4 4\ndirect\n0.333333 0.666667 0.093887 Mo\n0.333333 0.666667 0.469676 Mo\n0.666667 0.333333 0.281780 W\n0.666667 0.333333 0.657570 W\n0.333333 0.666667 0.328265 Se\n0.333333 0.666667 0.704047 Se\n0.333333 0.666667 0.235303 Se\n0.333333 0.666667 0.611067 Se\n0.666667 0.333333 0.051876 S\n0.666667 0.333333 0.427655 S\n0.666667 0.333333 0.135937 S\n0.666667 0.333333 0.511684 S\n",
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"formula_full": "Mo2 W2 Se4 S4",
"formula_reduced": "MoW(SeS)2",
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]
}