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{
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"results": [
{
"id": "mp-684951",
"created_at": "2022-09-04T14:44:12.197782Z",
"structure_string": "Rb8 Na2 W4 N10 O2\n1.0\n8.827068 0.000000 0.000000\n0.770810 9.082034 0.000000\n4.139014 1.073104 9.110135\nRb Na W N O\n8 2 4 10 2\ndirect\n0.194910 0.341884 0.759901 Rb\n0.231009 0.948423 0.418272 Rb\n0.717147 0.460157 0.727671 Rb\n0.639823 0.202166 0.265731 Rb\n0.360177 0.797834 0.734269 Rb\n0.282853 0.539843 0.272329 Rb\n0.768991 0.051577 0.581728 Rb\n0.805090 0.658116 0.240099 Rb\n0.853740 0.113096 0.944421 Na\n0.146260 0.886904 0.055579 Na\n0.587374 0.879438 0.022684 W\n0.065455 0.185359 0.176480 W\n0.934545 0.814641 0.823520 W\n0.412626 0.120562 0.977316 W\n0.014363 0.996309 0.730722 N\n0.968511 0.691582 0.657317 N\n0.968074 0.256205 0.051912 N\n0.915458 0.369002 0.441129 N\n0.577105 0.908014 0.196620 N\n0.422895 0.091986 0.803380 N\n0.084542 0.630998 0.558871 N\n0.031926 0.743795 0.948088 N\n0.031489 0.308418 0.342683 N\n0.985637 0.003691 0.269278 N\n0.758086 0.368202 0.446031 O\n0.241914 0.631798 0.553969 O\n",
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"formula_full": "Rb8 Na2 W4 N10 O2",
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},
{
"id": "mp-757900",
"created_at": "2022-09-04T14:44:12.223906Z",
"structure_string": "Rb5 W18 O54\n1.0\n3.742600 -6.482374 0.000000\n3.742600 6.482374 0.000000\n0.000000 0.000000 23.086799\nRb W O\n5 18 54\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.154471 Rb\n0.000000 0.000000 0.331265 Rb\n0.000000 0.000000 0.668735 Rb\n0.000000 0.000000 0.845529 Rb\n0.000000 0.507372 0.917251 W\n0.000000 0.500198 0.583490 W\n0.000000 0.502893 0.249675 W\n0.000000 0.497107 0.750325 W\n0.000000 0.492628 0.082749 W\n0.000000 0.499802 0.416510 W\n0.497107 0.497107 0.249675 W\n0.492628 0.492628 0.917251 W\n0.499802 0.499802 0.583490 W\n0.500198 0.500198 0.416510 W\n0.507372 0.507372 0.082749 W\n0.502893 0.502893 0.750325 W\n0.492628 0.000000 0.082749 W\n0.499802 0.000000 0.416510 W\n0.497107 0.000000 0.750325 W\n0.502893 0.000000 0.249675 W\n0.500198 0.000000 0.583490 W\n0.507372 0.000000 0.917251 W\n0.000000 0.499794 0.666531 O\n0.000000 0.500206 0.333469 O\n0.000000 0.500000 0.000000 O\n0.000000 0.499537 0.167163 O\n0.000000 0.500463 0.832837 O\n0.000000 0.500000 0.500000 O\n0.213279 0.786528 0.084002 O\n0.212072 0.788124 0.749704 O\n0.212022 0.788337 0.416720 O\n0.213472 0.786721 0.915998 O\n0.211663 0.787978 0.583280 O\n0.211876 0.787928 0.250296 O\n0.212072 0.423948 0.250296 O\n0.212022 0.423685 0.583280 O\n0.213279 0.426751 0.915998 O\n0.211663 0.423685 0.416720 O\n0.213472 0.426751 0.084002 O\n0.211876 0.423948 0.749704 O\n0.576315 0.787978 0.416720 O\n0.576052 0.787928 0.749704 O\n0.573249 0.786721 0.084002 O\n0.576315 0.788337 0.583280 O\n0.576052 0.788124 0.250296 O\n0.573249 0.786528 0.915998 O\n0.500206 0.500206 0.666531 O\n0.499537 0.499537 0.832837 O\n0.500463 0.500463 0.167163 O\n0.499794 0.499794 0.333469 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.426751 0.213472 0.084002 O\n0.423685 0.211663 0.416720 O\n0.423948 0.211876 0.749704 O\n0.423685 0.212022 0.583280 O\n0.423948 0.212072 0.250296 O\n0.426751 0.213279 0.915998 O\n0.786528 0.573249 0.915998 O\n0.788124 0.576052 0.250296 O\n0.788337 0.576315 0.583280 O\n0.499794 0.000000 0.666531 O\n0.500000 0.000000 0.000000 O\n0.500463 0.000000 0.832837 O\n0.499537 0.000000 0.167163 O\n0.500206 0.000000 0.333469 O\n0.500000 0.000000 0.500000 O\n0.787928 0.576052 0.749704 O\n0.787978 0.576315 0.416720 O\n0.786721 0.573249 0.084002 O\n0.788124 0.212072 0.749704 O\n0.786528 0.213279 0.084002 O\n0.788337 0.212022 0.416720 O\n0.787928 0.211876 0.250296 O\n0.786721 0.213472 0.915998 O\n0.787978 0.211663 0.583280 O\n",
"nsites": 77,
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"elements": [
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],
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"density_atomic": 0.06873683172148025,
"volume": 1120.2145643255988,
"volume_molar": 8.761155568533546,
"formula_full": "Rb5 W18 O54",
"formula_reduced": "Rb5(WO3)18",
"formula_anonymous": "A5B18C54",
"energy": -677.09180223,
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"updated_at": "2021-11-28T01:36:31.334000Z",
"spacegroup": 162
},
{
"id": "mp-1030375",
"created_at": "2022-09-04T14:44:12.225460Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n1.747520 -3.026793 0.000000\n1.747520 3.026793 0.000000\n0.000000 0.000000 40.609147\nTe Mo W Se\n6 2 2 2\ndirect\n0.000000 0.000000 0.326969 Te\n0.333333 0.666667 0.048801 Te\n0.333333 0.666667 0.424287 Te\n0.333333 0.666667 0.139091 Te\n0.333333 0.666667 0.515046 Te\n0.000000 0.000000 0.236637 Te\n0.000000 0.000000 0.093924 Mo\n0.333333 0.666667 0.281800 Mo\n0.000000 0.000000 0.469674 W\n0.333333 0.666667 0.657512 W\n0.000000 0.000000 0.697496 Se\n0.000000 0.000000 0.617511 Se\n",
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"elements": [
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"W",
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],
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"density": 5.732643530440229,
"density_atomic": 0.02793331683723986,
"volume": 429.59452577439566,
"volume_molar": 21.55898919949049,
"formula_full": "Te6 Mo2 W2 Se2",
"formula_reduced": "Te3MoWSe",
"formula_anonymous": "ABCD3",
"energy": -80.23373935,
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"updated_at": "2021-11-28T01:36:28.777000Z",
"spacegroup": 156
},
{
"id": "mp-1213952",
"created_at": "2022-09-04T14:44:12.234846Z",
"structure_string": "Ca4 U8 S20\n1.0\n7.282184 0.000000 0.000000\n0.000000 7.802169 0.000000\n0.000000 0.000000 11.850825\nCa U S\n4 8 20\ndirect\n0.572309 0.750000 0.506576 Ca\n0.427691 0.250000 0.493424 Ca\n0.072309 0.250000 0.993424 Ca\n0.927691 0.750000 0.006576 Ca\n0.511680 0.498545 0.818787 U\n0.488320 0.501455 0.181213 U\n0.011680 0.501455 0.681213 U\n0.488320 0.998545 0.181213 U\n0.988320 0.498545 0.318787 U\n0.511680 0.001455 0.818787 U\n0.988320 0.001455 0.318787 U\n0.011680 0.998545 0.681213 U\n0.794978 0.750000 0.786814 S\n0.205022 0.250000 0.213186 S\n0.294978 0.250000 0.713186 S\n0.705022 0.750000 0.286814 S\n0.322972 0.750000 0.687055 S\n0.677028 0.250000 0.312945 S\n0.822972 0.250000 0.812945 S\n0.177028 0.750000 0.187055 S\n0.975845 0.750000 0.502885 S\n0.024155 0.250000 0.497115 S\n0.475845 0.250000 0.997115 S\n0.524155 0.750000 0.002885 S\n0.666675 0.041554 0.613126 S\n0.333325 0.958446 0.386874 S\n0.166675 0.958446 0.886874 S\n0.333325 0.541554 0.386874 S\n0.833325 0.041554 0.113126 S\n0.666675 0.458446 0.613126 S\n0.833325 0.458446 0.113126 S\n0.166675 0.541554 0.886874 S\n",
"nsites": 32,
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"elements": [
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],
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"density": 6.673077216173482,
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"volume": 673.3263124315497,
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"formula_full": "Ca4 U8 S20",
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"energy": -238.04488423,
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"spacegroup": 62
},
{
"id": "mp-1195282",
"created_at": "2022-09-04T14:44:10.120709Z",
"structure_string": "Zn4 H24 Cl8 O12\n1.0\n6.718400 0.000000 0.000000\n-0.820896 6.698321 0.000000\n-2.744504 -0.449326 14.152882\nZn H Cl O\n4 24 8 12\ndirect\n0.886086 0.100988 0.759206 Zn\n0.113914 0.899012 0.240794 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.845909 0.757379 0.004690 H\n0.154091 0.242621 0.995310 H\n0.838033 0.590686 0.924354 H\n0.161967 0.409314 0.075646 H\n0.764273 0.445587 0.161375 H\n0.235727 0.554413 0.838625 H\n0.552490 0.322221 0.169056 H\n0.447510 0.677779 0.830944 H\n0.534559 0.150021 0.897183 H\n0.465441 0.849979 0.102817 H\n0.669788 0.145978 0.000367 H\n0.330212 0.854022 0.999633 H\n0.466374 0.609757 0.316231 H\n0.533626 0.390243 0.683769 H\n0.682026 0.712403 0.369133 H\n0.317974 0.287597 0.630867 H\n0.844398 0.548565 0.630087 H\n0.155602 0.451435 0.369913 H\n0.839827 0.746584 0.573664 H\n0.160173 0.253416 0.426336 H\n0.704625 0.164610 0.508608 H\n0.295375 0.835390 0.491392 H\n0.562136 0.162294 0.407283 H\n0.437864 0.837706 0.592717 H\n0.088104 0.983150 0.885662 Cl\n0.911896 0.016850 0.114338 Cl\n0.882202 0.444720 0.776644 Cl\n0.117798 0.555280 0.223356 Cl\n0.553412 0.958892 0.751864 Cl\n0.446588 0.041108 0.248136 Cl\n0.981662 0.061214 0.617216 Cl\n0.018338 0.938786 0.382784 Cl\n0.792485 0.619080 0.983189 O\n0.207515 0.380920 0.016811 O\n0.615514 0.441785 0.141860 O\n0.384486 0.558215 0.858140 O\n0.568771 0.216707 0.959844 O\n0.431229 0.783293 0.040156 O\n0.578013 0.597518 0.369699 O\n0.421987 0.402482 0.630301 O\n0.798669 0.600912 0.566908 O\n0.201331 0.399088 0.433092 O\n0.580266 0.211837 0.472995 O\n0.419734 0.788163 0.527005 O\n",
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"formula_full": "Zn4 H24 Cl8 O12",
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{
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"structure_string": "Al2 O6\n1.0\n4.992190 0.000000 0.000000\n-0.406769 5.515513 0.000000\n-2.415344 -2.518409 4.292723\nAl O\n2 6\ndirect\n0.387875 0.694190 0.388034 Al\n0.612125 0.305810 0.611966 Al\n0.486546 0.621799 0.702969 O\n0.513454 0.378201 0.297031 O\n0.290004 0.024438 0.497779 O\n0.709996 0.975562 0.502221 O\n0.929699 0.451600 0.063885 O\n0.070301 0.548400 0.936115 O\n",
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"formula_full": "Al2 O6",
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{
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"structure_string": "Be6 As4 H8 O20\n1.0\n2.376379 8.336561 0.000000\n-2.376379 8.336561 0.000000\n0.000000 0.794089 10.015634\nBe As H O\n6 4 8 20\ndirect\n0.701696 0.792541 0.338873 Be\n0.207459 0.298304 0.161127 Be\n0.298304 0.207459 0.661127 Be\n0.792541 0.701696 0.838873 Be\n0.683169 0.316831 0.750000 Be\n0.316831 0.683169 0.250000 Be\n0.386510 0.302465 0.898757 As\n0.302465 0.386510 0.398757 As\n0.613490 0.697535 0.101243 As\n0.697535 0.613490 0.601243 As\n0.906949 0.277838 0.896286 H\n0.955830 0.146673 0.337572 H\n0.853327 0.044170 0.162428 H\n0.044170 0.853327 0.662428 H\n0.146673 0.955830 0.837572 H\n0.277838 0.906949 0.396286 H\n0.093051 0.722162 0.103714 H\n0.722162 0.093051 0.603714 H\n0.247766 0.420756 0.058337 O\n0.420756 0.247766 0.558337 O\n0.752234 0.579244 0.941663 O\n0.579244 0.752234 0.441663 O\n0.589670 0.532389 0.168502 O\n0.289039 0.068745 0.101647 O\n0.410330 0.467611 0.831498 O\n0.532389 0.589670 0.668502 O\n0.848446 0.597202 0.202449 O\n0.402798 0.151554 0.297551 O\n0.151554 0.402798 0.797551 O\n0.597202 0.848446 0.702449 O\n0.467611 0.410330 0.331498 O\n0.931255 0.710961 0.398353 O\n0.710961 0.931255 0.898353 O\n0.068745 0.289039 0.601647 O\n0.848613 0.061378 0.646416 O\n0.061378 0.848613 0.146416 O\n0.151387 0.938622 0.353584 O\n0.938622 0.151387 0.853584 O\n",
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"elements": [
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],
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -229.83657803,
"band_gap": 4.0566,
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"is_magnetic": false,
"total_magnetization": 0.002632,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.509000Z",
"spacegroup": 15
},
{
"id": "mp-1027721",
"created_at": "2022-09-04T14:44:10.217121Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n1.671388 -2.894929 0.000000\n1.671388 2.894929 0.000000\n0.000000 0.000000 38.012587\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.000000 0.000000 0.707404 Te\n0.000000 0.000000 0.607667 Te\n0.000000 0.000000 0.093916 Mo\n0.333333 0.666667 0.281842 Mo\n0.333333 0.666667 0.657565 Mo\n0.000000 0.000000 0.469675 W\n0.000000 0.000000 0.325618 Se\n0.333333 0.666667 0.050085 Se\n0.333333 0.666667 0.137740 Se\n0.000000 0.000000 0.237950 Se\n0.333333 0.666667 0.429561 S\n0.333333 0.666667 0.509726 S\n",
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"elements": [
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"W",
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"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.996402304637663,
"density_atomic": 0.032621853020804864,
"volume": 367.85157459776724,
"volume_molar": 18.46044967512829,
"formula_full": "Te2 Mo3 W1 Se4 S2",
"formula_reduced": "Te2Mo3W(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
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"updated_at": "2021-11-28T01:36:28.627000Z",
"spacegroup": 156
}
]
}