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{
"id": "mp-1225093",
"created_at": "2022-09-04T14:39:15.636811Z",
"structure_string": "Er2 Cr1 Ge4\n1.0\n0.000000 0.000000 4.288399\n4.315270 0.000000 0.000000\n2.157635 7.642966 0.000000\nEr Cr Ge\n2 1 4\ndirect\n0.250000 0.598609 0.802783 Er\n0.750000 0.396637 0.206726 Er\n0.250000 0.792726 0.414548 Cr\n0.250000 0.947519 0.104962 Ge\n0.750000 0.058196 0.883608 Ge\n0.250000 0.241960 0.516079 Ge\n0.750000 0.747153 0.505694 Ge\n",
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{
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"structure_string": "Ga2 Te3\n1.0\n8.363103 -2.188540 0.000000\n8.363103 2.188540 0.000000\n7.790384 0.000000 3.747147\nGa Te\n2 3\ndirect\n0.809089 0.809089 0.809089 Ga\n0.190911 0.190911 0.190911 Ga\n0.000000 0.000000 0.000000 Te\n0.586880 0.586880 0.586880 Te\n0.413120 0.413120 0.413120 Te\n",
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{
"id": "mp-1190294",
"created_at": "2022-09-04T14:39:15.637121Z",
"structure_string": "Zr10 Sn6 Se2\n1.0\n4.328341 -7.496907 0.000000\n4.328341 7.496907 0.000000\n0.000000 0.000000 6.083655\nZr Sn Se\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.736771 0.736771 0.750000 Zr\n0.263229 0.000000 0.750000 Zr\n0.000000 0.263229 0.750000 Zr\n0.263229 0.263229 0.250000 Zr\n0.736771 0.000000 0.250000 Zr\n0.000000 0.736771 0.250000 Zr\n0.394948 0.394948 0.750000 Sn\n0.605052 0.000000 0.750000 Sn\n0.000000 0.605052 0.750000 Sn\n0.605052 0.605052 0.250000 Sn\n0.394948 0.000000 0.250000 Sn\n0.000000 0.394948 0.250000 Sn\n0.000000 0.000000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n",
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"elements": [
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"chemical_system": "Se-Sn-Zr",
"density": 7.4965420080641065,
"density_atomic": 0.045590498402480556,
"volume": 394.8191099183208,
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"formula_full": "Zr10 Sn6 Se2",
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"updated_at": "2021-11-28T01:34:33.014000Z",
"spacegroup": 193
},
{
"id": "mp-697451",
"created_at": "2022-09-04T14:39:15.646117Z",
"structure_string": "Zn2 P4 H8 O8\n1.0\n5.477406 0.000000 0.000000\n0.000000 6.557526 0.000000\n0.000000 0.000000 7.506516\nZn P H O\n2 4 8 8\ndirect\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.250000 0.858257 P\n0.000000 0.750000 0.141743 P\n0.500000 0.250000 0.372233 P\n0.500000 0.750000 0.627767 P\n0.000000 0.422781 0.745921 H\n0.000000 0.577219 0.254079 H\n0.000000 0.077219 0.745921 H\n0.000000 0.922781 0.254079 H\n0.298297 0.250000 0.490605 H\n0.298297 0.750000 0.509395 H\n0.701703 0.750000 0.509395 H\n0.701703 0.250000 0.490605 H\n0.762341 0.250000 0.966461 O\n0.762341 0.750000 0.033539 O\n0.237659 0.750000 0.033539 O\n0.237659 0.250000 0.966461 O\n0.500000 0.449605 0.267204 O\n0.500000 0.550395 0.732796 O\n0.500000 0.050395 0.267204 O\n0.500000 0.949605 0.732796 O\n",
"nsites": 22,
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"density_atomic": 0.08159608314003984,
"volume": 269.6207851330602,
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"formula_full": "Zn2 P4 H8 O8",
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"energy": -121.97410588,
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"updated_at": "2021-11-28T01:34:42.545000Z",
"spacegroup": 51
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{
"id": "mp-1184757",
"created_at": "2022-09-04T14:39:15.665905Z",
"structure_string": "K2 Cd1 Au1\n1.0\n0.000000 4.155040 4.155040\n4.155040 0.000000 4.155040\n4.155040 4.155040 0.000000\nK Cd Au\n2 1 1\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Au\n",
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"elements": [
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"density": 4.485886687804088,
"density_atomic": 0.027880744628986952,
"volume": 143.4681911558881,
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"formula_full": "K2 Cd1 Au1",
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"formula_anonymous": "ABC2",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.817000Z",
"spacegroup": 225
},
{
"id": "mp-776740",
"created_at": "2022-09-04T14:39:15.679747Z",
"structure_string": "Li4 Mn2 W2 O12\n1.0\n2.399373 -1.603831 -4.193142\n0.000427 2.885584 -4.192990\n8.273449 1.536676 4.145861\nLi Mn W O\n4 2 2 12\ndirect\n0.357944 0.284094 0.926082 Li\n0.857976 0.284035 0.426024 Li\n0.608070 0.783945 0.175859 Li\n0.108092 0.783904 0.675836 Li\n0.999704 0.000602 0.000858 Mn\n0.499752 0.000506 0.500910 Mn\n0.249827 0.500178 0.250465 W\n0.749836 0.500177 0.750453 W\n0.747054 0.740690 0.616648 O\n0.247001 0.740786 0.116649 O\n0.012291 0.363669 0.116659 O\n0.512336 0.363627 0.616663 O\n0.624051 0.129025 0.116664 O\n0.124053 0.128990 0.616663 O\n0.369388 0.866786 0.866702 O\n0.869322 0.866862 0.366729 O\n0.999979 0.630604 0.866753 O\n0.500078 0.630566 0.366780 O\n0.263820 0.236050 0.366709 O\n0.763824 0.236105 0.866696 O\n",
"nsites": 20,
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"elements": [
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"W",
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],
"chemical_system": "Li-Mn-O-W",
"density": 5.792247556050137,
"density_atomic": 0.10004613599313875,
"volume": 199.90777056468846,
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"formula_full": "Li4 Mn2 W2 O12",
"formula_reduced": "Li2MnWO6",
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},
{
"id": "mp-1076454",
"created_at": "2022-09-04T14:39:15.717488Z",
"structure_string": "Sr4 Ti4 O10\n1.0\n-2.824693 2.838586 7.920449\n2.824693 -2.838586 7.920449\n2.824693 2.838586 -7.920449\nSr Ti O\n4 4 10\ndirect\n0.899114 0.390873 0.515291 Sr\n0.100886 0.616177 0.491759 Sr\n0.375582 0.890873 0.491759 Sr\n0.624418 0.116177 0.515291 Sr\n0.000000 0.004213 0.004213 Ti\n0.500000 0.504213 0.004213 Ti\n0.710865 0.727136 0.938001 Ti\n0.289135 0.227136 0.016270 Ti\n0.255812 0.257883 0.502685 O\n0.744188 0.246873 0.002071 O\n0.255198 0.757883 0.002071 O\n0.744802 0.746873 0.502685 O\n0.897960 0.871192 0.031342 O\n0.102040 0.133383 0.973233 O\n0.339850 0.371192 0.973233 O\n0.660150 0.633383 0.031342 O\n0.572649 0.416270 0.488919 O\n0.427350 0.916270 0.843620 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.588462881816368,
"density_atomic": 0.07085808348921795,
"volume": 254.02888581849595,
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"formula_full": "Sr4 Ti4 O10",
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"energy": -146.47241325000002,
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"updated_at": "2021-11-28T01:34:43.074000Z",
"spacegroup": 46
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{
"id": "mp-7030",
"created_at": "2022-09-04T14:39:15.734168Z",
"structure_string": "La2 Si2 Ni2\n1.0\n-2.090827 2.090827 7.009860\n2.090827 -2.090827 7.009860\n2.090827 2.090827 -7.009860\nLa Si Ni\n2 2 2\ndirect\n0.751782 0.751782 0.000000 La\n0.501782 0.001782 0.500000 La\n0.331451 0.331451 0.000000 Si\n0.081451 0.581451 0.500000 Si\n0.912767 0.412767 0.500000 Ni\n0.162767 0.162767 0.000000 Ni\n",
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{
"id": "mp-625547",
"created_at": "2022-09-04T14:39:15.741562Z",
"structure_string": "Mo2 H4 O8\n1.0\n7.739110 0.081741 0.241494\n-2.716654 5.657107 -1.753297\n0.008458 -0.063687 3.767803\nMo H O\n2 4 8\ndirect\n0.795911 0.948312 0.737729 Mo\n0.208296 0.079270 0.274304 Mo\n0.120734 0.591193 0.043266 H\n0.893962 0.528345 0.535515 H\n0.670886 0.439147 0.474769 H\n0.313775 0.524690 0.494006 H\n0.550825 0.788921 0.670084 O\n0.452749 0.212184 0.332472 O\n0.126968 0.044086 0.760587 O\n0.876233 0.943237 0.229857 O\n0.826514 0.239255 0.880574 O\n0.181139 0.763779 0.115601 O\n0.792909 0.581454 0.562704 O\n0.190996 0.382535 0.417007 O\n",
"nsites": 14,
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"elements": [
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"density": 3.2605565479508614,
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"volume": 164.95961751120942,
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"formula_full": "Mo2 H4 O8",
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{
"id": "mp-1191418",
"created_at": "2022-09-04T14:39:15.749927Z",
"structure_string": "Rb8 Sn2 Te8 O4\n1.0\n3.816959 9.368532 0.000000\n-3.816959 9.368532 0.000000\n0.000000 9.122279 12.239144\nRb Sn Te O\n8 2 8 4\ndirect\n0.596334 0.816123 0.677354 Rb\n0.183877 0.403666 0.822646 Rb\n0.403666 0.183877 0.322646 Rb\n0.816123 0.596334 0.177354 Rb\n0.706922 0.118871 0.004507 Rb\n0.881129 0.293078 0.495493 Rb\n0.293078 0.881129 0.995493 Rb\n0.118871 0.706922 0.504507 Rb\n0.125535 0.874465 0.750000 Sn\n0.874465 0.125535 0.250000 Sn\n0.045320 0.227706 0.726414 Te\n0.772294 0.954680 0.773586 Te\n0.954680 0.772294 0.273586 Te\n0.227706 0.045320 0.226414 Te\n0.243290 0.615547 0.939253 Te\n0.384453 0.756710 0.560747 Te\n0.756710 0.384453 0.060747 Te\n0.615547 0.243290 0.439253 Te\n0.883923 0.747717 0.720964 O\n0.252283 0.116077 0.779036 O\n0.116077 0.252283 0.279036 O\n0.747717 0.883923 0.220964 O\n",
"nsites": 22,
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"volume": 875.3265061109837,
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"formula_full": "Rb8 Sn2 Te8 O4",
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{
"id": "mp-1185539",
"created_at": "2022-09-04T14:39:15.751048Z",
"structure_string": "Ce1 Gd3\n1.0\n5.029572 0.000000 0.000000\n0.000000 5.029572 0.000000\n0.000000 0.000000 5.029572\nCe Gd\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Gd\n0.500000 0.000000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n",
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{
"id": "mp-1225618",
"created_at": "2022-09-04T14:39:15.641520Z",
"structure_string": "Er2 Ga6 Cu11\n1.0\n4.891964 -4.371610 0.000000\n4.891964 4.371610 0.000000\n0.985359 0.000000 6.486243\nEr Ga Cu\n2 6 11\ndirect\n0.660540 0.660540 0.660540 Er\n0.339460 0.339460 0.339460 Er\n0.343943 0.853513 0.343943 Ga\n0.343943 0.343943 0.853513 Ga\n0.853513 0.343943 0.343943 Ga\n0.656057 0.146487 0.656057 Ga\n0.656057 0.656057 0.146487 Ga\n0.146487 0.656057 0.656057 Ga\n0.899695 0.899695 0.899695 Cu\n0.100305 0.100305 0.100305 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.704493 0.295507 0.000000 Cu\n0.000000 0.704493 0.295507 Cu\n0.295507 0.000000 0.704493 Cu\n0.000000 0.295507 0.704493 Cu\n0.704493 0.000000 0.295507 Cu\n0.295507 0.704493 0.000000 Cu\n",
"nsites": 19,
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"elements": [
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"density": 8.690135779085733,
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"volume_molar": 8.793164041369735,
"formula_full": "Er2 Ga6 Cu11",
"formula_reduced": "Er2Ga6Cu11",
"formula_anonymous": "A2B6C11",
"energy": -77.03575211,
"energy_per_atom": -4.054513268947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.03575211,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0257285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.260000Z",
"spacegroup": 166
}
]
}