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{
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{
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"structure_string": "B4 Pd10\n1.0\n2.506220 6.486236 0.000000\n-2.506220 6.486236 0.000000\n0.000000 0.682363 5.489478\nB Pd\n4 10\ndirect\n0.184007 0.587350 0.578456 B\n0.412650 0.815993 0.921544 B\n0.815993 0.412650 0.421544 B\n0.587350 0.184007 0.078456 B\n0.186995 0.004924 0.580529 Pd\n0.995076 0.813005 0.919471 Pd\n0.217161 0.358430 0.314863 Pd\n0.641570 0.782839 0.185137 Pd\n0.782839 0.641570 0.685137 Pd\n0.358430 0.217161 0.814863 Pd\n0.004924 0.186995 0.080529 Pd\n0.813005 0.995076 0.419471 Pd\n0.568670 0.431330 0.750000 Pd\n0.431330 0.568670 0.250000 Pd\n",
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{
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"structure_string": "Ca1 La1 Hg2\n1.0\n0.000000 3.861056 3.861056\n3.861056 0.000000 3.861056\n3.861056 3.861056 0.000000\nCa La Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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"formula_full": "Li4 V3 Fe3 W2 O16",
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{
"id": "mp-1187089",
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"structure_string": "Sr2 O3\n1.0\n4.577653 0.000000 0.000000\n0.000000 4.577653 0.000000\n0.000000 0.000000 4.577653\nSr O\n2 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Tl1 Cu1 O3\n1.0\n3.842897 0.000000 0.000000\n0.000000 3.842897 0.000000\n0.000000 0.000000 3.842897\nTl Cu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Li2 Mg8 Sn2 O16\n1.0\n3.032265 -5.252038 0.000000\n3.032265 5.252038 0.000000\n0.000000 0.000000 10.027265\nLi Mg Sn O\n2 8 2 16\ndirect\n0.000000 0.000000 0.820999 Li\n0.000000 0.000000 0.320999 Li\n0.829404 0.658808 0.602488 Mg\n0.829404 0.170596 0.602488 Mg\n0.170596 0.341192 0.102488 Mg\n0.341192 0.170596 0.602488 Mg\n0.170596 0.829404 0.102488 Mg\n0.658808 0.829404 0.102488 Mg\n0.666667 0.333333 0.911634 Mg\n0.333333 0.666667 0.411634 Mg\n0.666667 0.333333 0.326107 Sn\n0.333333 0.666667 0.826107 Sn\n0.484619 0.969238 0.968593 O\n0.484619 0.515381 0.968593 O\n0.515381 0.030762 0.468593 O\n0.030762 0.515381 0.968593 O\n0.515381 0.484619 0.468593 O\n0.969238 0.484619 0.468593 O\n0.666667 0.333333 0.714260 O\n0.333333 0.666667 0.214260 O\n0.163776 0.327552 0.719524 O\n0.163776 0.836224 0.719524 O\n0.836224 0.672448 0.219524 O\n0.672448 0.836224 0.719524 O\n0.836224 0.163776 0.219524 O\n0.327552 0.163776 0.219524 O\n0.000000 0.000000 0.005185 O\n0.000000 0.000000 0.505185 O\n",
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{
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{
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"created_at": "2022-09-04T14:44:09.524330Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O10\n1.0\n-0.042113 -0.089367 6.759932\n-0.525125 6.134314 -0.108134\n-8.006569 3.737358 3.405944\nSr Ca Mn Ga O\n4 1 2 2 10\ndirect\n0.199239 0.707109 0.783089 Sr\n0.718767 0.361739 0.207435 Sr\n0.760513 0.058042 0.744696 Sr\n0.311484 0.836694 0.211103 Sr\n0.179029 0.322504 0.203439 Ca\n0.604661 0.433599 0.890941 Mn\n0.009242 0.031659 0.005501 Mn\n0.674966 0.726384 0.491657 Ga\n0.355963 0.382011 0.540799 Ga\n0.296594 0.259233 0.967366 O\n0.084439 0.674909 0.093704 O\n0.682541 0.116880 0.022662 O\n0.810082 0.630064 0.902401 O\n0.598098 0.746815 0.695319 O\n0.349402 0.394740 0.341649 O\n0.129061 0.133806 0.732535 O\n0.909063 0.985209 0.305820 O\n0.386862 0.728615 0.482442 O\n0.654278 0.398560 0.513155 O\n",
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{
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"structure_string": "Li4 Ni4 P4 O16\n1.0\n0.000023 -0.000249 4.924819\n9.955150 -0.000354 0.000045\n-0.000237 6.995308 -0.000354\nLi Ni P O\n4 4 4 16\ndirect\n0.242377 0.159502 0.994736 Li\n0.742386 0.340502 0.494777 Li\n0.242388 0.659500 0.505311 Li\n0.742394 0.840476 0.005171 Li\n0.731775 0.354911 0.992192 Ni\n0.232105 0.644997 0.007961 Ni\n0.231618 0.145074 0.492227 Ni\n0.731685 0.854983 0.507790 Ni\n0.752125 0.096367 0.751794 P\n0.252217 0.403600 0.251818 P\n0.752379 0.596409 0.748186 P\n0.252132 0.903635 0.248123 P\n0.199277 0.057477 0.235453 O\n0.699419 0.442591 0.735486 O\n0.199376 0.557396 0.264577 O\n0.699267 0.942569 0.764513 O\n0.062196 0.126594 0.746429 O\n0.562283 0.373384 0.246440 O\n0.062464 0.626584 0.753662 O\n0.562185 0.873412 0.253501 O\n0.627527 0.149584 0.560383 O\n0.127626 0.350396 0.060383 O\n0.627798 0.649595 0.939625 O\n0.127542 0.850428 0.439537 O\n0.630161 0.167075 0.929115 O\n0.130163 0.332919 0.429106 O\n0.630367 0.667125 0.570915 O\n0.130164 0.832915 0.070789 O\n",
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},
{
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"created_at": "2022-09-04T14:44:09.436160Z",
"structure_string": "Rb8 As8 Se16\n1.0\n5.103518 11.923828 0.000000\n-5.103518 11.923828 0.000000\n0.000000 1.999467 9.491941\nRb As Se\n8 8 16\ndirect\n0.465371 0.534629 0.750000 Rb\n0.534629 0.465371 0.250000 Rb\n0.000729 0.999271 0.750000 Rb\n0.999271 0.000729 0.250000 Rb\n0.123911 0.271276 0.172464 Rb\n0.728724 0.876089 0.327536 Rb\n0.876089 0.728724 0.827536 Rb\n0.271276 0.123911 0.672464 Rb\n0.510319 0.795009 0.957154 As\n0.808791 0.410061 0.849639 As\n0.589939 0.191209 0.650361 As\n0.191209 0.589939 0.150361 As\n0.410061 0.808791 0.349639 As\n0.204991 0.489681 0.542846 As\n0.489681 0.204991 0.042846 As\n0.795009 0.510319 0.457154 As\n0.191133 0.016361 0.441966 Se\n0.983639 0.808867 0.058034 Se\n0.808867 0.983639 0.558034 Se\n0.911756 0.479572 0.655951 Se\n0.016361 0.191133 0.941966 Se\n0.479572 0.911756 0.155951 Se\n0.088244 0.520428 0.344049 Se\n0.520428 0.088244 0.844049 Se\n0.775580 0.341136 0.507380 Se\n0.658864 0.224420 0.992620 Se\n0.224420 0.658864 0.492620 Se\n0.341136 0.775580 0.007380 Se\n0.558320 0.743760 0.534225 Se\n0.256240 0.441680 0.965775 Se\n0.441680 0.256240 0.465775 Se\n0.743760 0.558320 0.034225 Se\n",
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],
"chemical_system": "As-Rb-Se",
"density": 3.660312534713313,
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"formula_full": "Rb8 As8 Se16",
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"updated_at": "2021-11-28T01:36:26.317000Z",
"spacegroup": 15
},
{
"id": "mp-1179888",
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"structure_string": "Na1 Cu3 Pb1 Se4\n1.0\n6.144722 0.000000 0.000000\n0.000000 6.144722 0.000000\n0.000000 0.000000 6.144722\nNa Cu Pb Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Pb\n0.246360 0.246360 0.246360 Se\n0.753640 0.753640 0.246360 Se\n0.246360 0.753640 0.753640 Se\n0.753640 0.246360 0.753640 Se\n",
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"elements": [
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],
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"density": 5.272469166054254,
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"volume": 232.01000735485906,
"volume_molar": 15.524410244662185,
"formula_full": "Na1 Cu3 Pb1 Se4",
"formula_reduced": "NaCu3PbSe4",
"formula_anonymous": "ABC3D4",
"energy": -33.65631207,
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"energy_uncorrected": -31.76831207,
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"updated_at": "2021-11-28T01:36:29.487000Z",
"spacegroup": 215
}
]
}