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{
"id": "mp-773001",
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"structure_string": "Cr3 S6 O24\n1.0\n8.836868 -0.013610 -0.009338\n4.956825 7.315758 -0.009337\n4.956825 2.624060 6.828961\nCr S O\n3 6 24\ndirect\n0.149508 0.149508 0.149508 Cr\n0.643783 0.643783 0.643783 Cr\n0.850369 0.850369 0.850369 Cr\n0.045141 0.748874 0.459296 S\n0.459296 0.045141 0.748874 S\n0.748874 0.459296 0.045141 S\n0.253373 0.538023 0.959440 S\n0.538023 0.959440 0.253373 S\n0.959440 0.253373 0.538023 S\n0.111505 0.296382 0.510299 O\n0.296382 0.510299 0.111505 O\n0.007491 0.960300 0.329489 O\n0.510299 0.111505 0.296382 O\n0.020655 0.719185 0.656247 O\n0.240436 0.622238 0.377674 O\n0.377674 0.240436 0.622238 O\n0.329489 0.007491 0.960300 O\n0.622238 0.377674 0.240436 O\n0.045293 0.672859 0.981962 O\n0.282334 0.346328 0.973638 O\n0.346328 0.973638 0.282334 O\n0.656247 0.020655 0.719185 O\n0.719185 0.656247 0.020655 O\n0.960300 0.329489 0.007491 O\n0.382446 0.621645 0.757380 O\n0.672859 0.981962 0.045293 O\n0.621645 0.757380 0.382446 O\n0.757380 0.382446 0.621645 O\n0.973638 0.282334 0.346328 O\n0.486963 0.890942 0.703460 O\n0.981962 0.045293 0.672859 O\n0.703460 0.486963 0.890942 O\n0.890942 0.703460 0.486963 O\n",
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{
"id": "mp-1225378",
"created_at": "2022-09-04T14:46:27.256222Z",
"structure_string": "Fe14 Co4 O24\n1.0\n4.258761 4.262449 0.000000\n-4.258761 4.262449 0.000000\n0.000000 4.100478 12.832242\nFe Co O\n14 4 24\ndirect\n0.288580 0.040304 0.416817 Fe\n0.959696 0.711420 0.083183 Fe\n0.626301 0.373699 0.750000 Fe\n0.040304 0.288580 0.916817 Fe\n0.711420 0.959696 0.583183 Fe\n0.373699 0.626301 0.250000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.670409 0.165547 0.171651 Fe\n0.329591 0.834453 0.828349 Fe\n0.165547 0.670409 0.671651 Fe\n0.834453 0.329591 0.328349 Fe\n0.500000 0.000000 0.000000 Fe\n0.165100 0.169548 0.666416 Co\n0.834900 0.830452 0.333584 Co\n0.169548 0.165100 0.166416 Co\n0.830452 0.834900 0.833584 Co\n0.084227 0.590248 0.831837 O\n0.751837 0.269391 0.496575 O\n0.424006 0.928528 0.160141 O\n0.409752 0.915773 0.668163 O\n0.071472 0.575994 0.339859 O\n0.730609 0.248163 0.003425 O\n0.928393 0.913847 0.668420 O\n0.589405 0.574625 0.340115 O\n0.269794 0.250558 0.001072 O\n0.086153 0.071607 0.831580 O\n0.749442 0.730206 0.498928 O\n0.425375 0.410595 0.159885 O\n0.248163 0.730609 0.503425 O\n0.915773 0.409752 0.168163 O\n0.575994 0.071472 0.839859 O\n0.928528 0.424006 0.660141 O\n0.590248 0.084227 0.331837 O\n0.269391 0.751837 0.996575 O\n0.410595 0.425375 0.659885 O\n0.071607 0.086153 0.331580 O\n0.730206 0.749442 0.998928 O\n0.250558 0.269794 0.501072 O\n0.913847 0.928393 0.168420 O\n0.574625 0.589405 0.840115 O\n",
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"energy": -327.55457954,
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},
{
"id": "mp-1225593",
"created_at": "2022-09-04T14:46:27.256800Z",
"structure_string": "Er4 Mg1 S7\n1.0\n1.887210 6.273514 0.000000\n-1.887210 6.273514 0.000000\n0.000000 2.853335 11.074654\nEr Mg S\n4 1 7\ndirect\n0.694563 0.694563 0.199924 Er\n0.304863 0.304863 0.804415 Er\n0.113827 0.113827 0.570229 Er\n0.000078 0.000078 0.003310 Er\n0.886672 0.886672 0.421371 Mg\n0.037840 0.037840 0.220146 S\n0.960193 0.960193 0.784884 S\n0.340374 0.340374 0.050132 S\n0.659487 0.659487 0.948647 S\n0.741917 0.741917 0.644242 S\n0.264044 0.264044 0.354045 S\n0.496141 0.496141 0.498654 S\n",
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{
"id": "mp-560587",
"created_at": "2022-09-04T14:46:27.265853Z",
"structure_string": "Rb8 Sb32 O52\n1.0\n17.346548 0.000000 0.000000\n0.000000 7.697239 0.000000\n0.000000 0.037354 14.361708\nRb Sb O\n8 32 52\ndirect\n0.750000 0.469388 0.193023 Rb\n0.250000 0.461360 0.319965 Rb\n0.750000 0.023510 0.533486 Rb\n0.750000 0.955692 0.031581 Rb\n0.250000 0.044308 0.968419 Rb\n0.250000 0.530612 0.806977 Rb\n0.250000 0.976490 0.466514 Rb\n0.750000 0.538640 0.680035 Rb\n0.861931 0.478455 0.924775 Sb\n0.361931 0.521545 0.075225 Sb\n0.114590 0.983700 0.210001 Sb\n0.939076 0.728764 0.122347 Sb\n0.439076 0.271236 0.877653 Sb\n0.385410 0.983700 0.210001 Sb\n0.446768 0.669157 0.365830 Sb\n0.614590 0.016300 0.789999 Sb\n0.885410 0.016300 0.789999 Sb\n0.053232 0.669157 0.365830 Sb\n0.138069 0.521545 0.075225 Sb\n0.560924 0.728764 0.122347 Sb\n0.440986 0.830993 0.917852 Sb\n0.450162 0.236389 0.412841 Sb\n0.362255 0.993733 0.713584 Sb\n0.638069 0.478455 0.924775 Sb\n0.637745 0.006267 0.286416 Sb\n0.940986 0.169007 0.082148 Sb\n0.636164 0.486375 0.434571 Sb\n0.137745 0.993733 0.713584 Sb\n0.549838 0.763611 0.587159 Sb\n0.553232 0.330843 0.634170 Sb\n0.363836 0.513625 0.565429 Sb\n0.059014 0.830993 0.917852 Sb\n0.049838 0.236389 0.412841 Sb\n0.946768 0.330843 0.634170 Sb\n0.950162 0.763611 0.587159 Sb\n0.863836 0.486375 0.434571 Sb\n0.136164 0.513625 0.565429 Sb\n0.060924 0.271236 0.877653 Sb\n0.559014 0.169007 0.082148 Sb\n0.862255 0.006267 0.286416 Sb\n0.377872 0.080630 0.338836 O\n0.931716 0.573672 0.679600 O\n0.623760 0.259363 0.744234 O\n0.122128 0.080630 0.338836 O\n0.123760 0.740637 0.255766 O\n0.640675 0.711470 0.504940 O\n0.855181 0.333214 0.548226 O\n0.068284 0.426328 0.320400 O\n0.635685 0.237253 0.974363 O\n0.644819 0.333214 0.548226 O\n0.146506 0.837879 0.824999 O\n0.864315 0.237253 0.974363 O\n0.359083 0.413821 0.948051 O\n0.250000 0.521115 0.590248 O\n0.859325 0.711470 0.504940 O\n0.999645 0.986852 0.196717 O\n0.876240 0.259363 0.744234 O\n0.568284 0.573672 0.679600 O\n0.250000 0.981642 0.681861 O\n0.750000 0.478885 0.409752 O\n0.140675 0.288530 0.495060 O\n0.000000 0.500000 0.500000 O\n0.144819 0.666786 0.451774 O\n0.640917 0.586179 0.051949 O\n0.855387 0.785046 0.213628 O\n0.920262 0.927764 0.034317 O\n0.079738 0.072236 0.965683 O\n0.877872 0.919370 0.661164 O\n0.499645 0.013148 0.803283 O\n0.250000 0.498845 0.105014 O\n0.364315 0.762747 0.025637 O\n0.359325 0.288530 0.495060 O\n0.500355 0.986852 0.196717 O\n0.750000 0.501155 0.894986 O\n0.646506 0.162121 0.175001 O\n0.355181 0.666786 0.451774 O\n0.500000 0.500000 0.500000 O\n0.853494 0.162121 0.175001 O\n0.353494 0.837879 0.824999 O\n0.420262 0.072236 0.965683 O\n0.750000 0.018358 0.318139 O\n0.000355 0.013148 0.803283 O\n0.622128 0.919370 0.661164 O\n0.140917 0.413821 0.948051 O\n0.376240 0.740637 0.255766 O\n0.431716 0.426328 0.320400 O\n0.135685 0.762747 0.025637 O\n0.355387 0.214954 0.786372 O\n0.144613 0.214954 0.786372 O\n0.579738 0.927764 0.034317 O\n0.644613 0.785046 0.213628 O\n0.859083 0.586179 0.051949 O\n",
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"formula_full": "Rb8 Sb32 O52",
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"spacegroup": 11
},
{
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"structure_string": "Tb1 Al2 Si2\n1.0\n2.109295 -3.653406 0.000000\n2.109295 3.653406 0.000000\n0.000000 0.000000 6.590809\nTb Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.666667 0.333333 0.355452 Al\n0.333333 0.666667 0.644548 Al\n0.666667 0.333333 0.739374 Si\n0.333333 0.666667 0.260626 Si\n",
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{
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"structure_string": "Dy4 Ni4 As4\n1.0\n2.024395 -3.506355 0.000000\n2.024395 3.506355 0.000000\n0.000000 0.000000 15.546492\nDy Ni As\n4 4 4\ndirect\n0.000000 0.000000 0.250000 Dy\n0.000000 0.000000 0.750000 Dy\n0.000000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.333333 0.666667 0.134753 Ni\n0.666667 0.333333 0.865247 Ni\n0.666667 0.333333 0.634753 Ni\n0.333333 0.666667 0.365247 Ni\n0.333333 0.666667 0.620425 As\n0.666667 0.333333 0.379575 As\n0.666667 0.333333 0.120425 As\n0.333333 0.666667 0.879575 As\n",
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{
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"structure_string": "K7 Na1 Te4 O32\n1.0\n-3.492484 7.213857 8.709201\n3.492484 -7.213857 8.709201\n3.492484 7.213857 -8.709201\nK Na Te O\n7 1 4 32\ndirect\n0.695644 0.195644 0.500000 K\n0.304356 0.804356 0.500000 K\n0.865687 0.365687 0.500000 K\n0.134313 0.634313 0.500000 K\n0.734162 0.500000 0.234162 K\n0.265838 0.500000 0.765838 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Na\n0.659865 0.769749 0.890117 Te\n0.120368 0.230251 0.890117 Te\n0.879632 0.769749 0.109883 Te\n0.340135 0.230251 0.109883 Te\n0.700540 0.700540 0.000000 O\n0.299460 0.299460 0.000000 O\n0.849900 0.849900 0.000000 O\n0.150100 0.150100 0.000000 O\n0.494962 0.691245 0.803716 O\n0.112471 0.308755 0.803716 O\n0.887529 0.691245 0.196284 O\n0.505038 0.308755 0.196284 O\n0.617505 0.919455 0.698051 O\n0.778596 0.080545 0.698051 O\n0.221404 0.919455 0.301949 O\n0.382495 0.080545 0.301949 O\n0.683404 0.558668 0.628405 O\n0.069737 0.441332 0.124735 O\n0.930263 0.054998 0.371595 O\n0.316596 0.945002 0.875265 O\n0.316596 0.441332 0.371595 O\n0.930263 0.558668 0.875265 O\n0.069737 0.945002 0.628405 O\n0.683404 0.054998 0.124735 O\n0.955110 0.684270 0.639380 O\n0.955110 0.315730 0.270841 O\n0.044890 0.315730 0.360620 O\n0.044890 0.684270 0.729159 O\n0.564754 0.755184 0.487565 O\n0.732381 0.244816 0.809570 O\n0.267619 0.077189 0.512435 O\n0.435246 0.922811 0.190430 O\n0.435246 0.244816 0.512435 O\n0.267619 0.755184 0.190430 O\n0.732381 0.922811 0.487565 O\n0.564754 0.077189 0.809570 O\n",
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{
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{
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"structure_string": "Rb8 Ba4 Nb8 Se44\n1.0\n14.303798 0.000000 0.000000\n0.000000 8.011118 0.000000\n0.000000 1.886327 17.193105\nRb Ba Nb Se\n8 4 8 44\ndirect\n0.541427 0.262261 0.915230 Rb\n0.458573 0.737739 0.084770 Rb\n0.958573 0.262261 0.415230 Rb\n0.883446 0.292411 0.732949 Rb\n0.041427 0.737739 0.584770 Rb\n0.383446 0.707589 0.767051 Rb\n0.616554 0.292411 0.232949 Rb\n0.116554 0.707589 0.267051 Rb\n0.877626 0.249125 0.032897 Ba\n0.622374 0.249125 0.532897 Ba\n0.377626 0.750875 0.467103 Ba\n0.122374 0.750875 0.967103 Ba\n0.327548 0.142902 0.194870 Nb\n0.172452 0.142902 0.694870 Nb\n0.716922 0.721383 0.605822 Nb\n0.672452 0.857098 0.805130 Nb\n0.216922 0.278617 0.894178 Nb\n0.783078 0.721383 0.105822 Nb\n0.827548 0.857098 0.305130 Nb\n0.283078 0.278617 0.394178 Nb\n0.164450 0.146289 0.301669 Se\n0.123550 0.163026 0.023545 Se\n0.282391 0.960965 0.610943 Se\n0.876450 0.836974 0.976455 Se\n0.193821 0.495743 0.444863 Se\n0.823276 0.558959 0.250897 Se\n0.446487 0.206520 0.101207 Se\n0.546175 0.600916 0.605608 Se\n0.782391 0.039035 0.889057 Se\n0.217609 0.960965 0.110943 Se\n0.294730 0.376615 0.654475 Se\n0.575441 0.922276 0.675247 Se\n0.811884 0.991372 0.566970 Se\n0.453825 0.399084 0.394392 Se\n0.046175 0.399084 0.894392 Se\n0.705270 0.623385 0.345525 Se\n0.623550 0.836974 0.476455 Se\n0.637638 0.160066 0.735783 Se\n0.664450 0.853711 0.198331 Se\n0.053513 0.206520 0.601207 Se\n0.835550 0.853711 0.698331 Se\n0.205270 0.376615 0.154475 Se\n0.306179 0.495743 0.944863 Se\n0.137638 0.839934 0.764217 Se\n0.862362 0.160066 0.235783 Se\n0.424559 0.077724 0.324753 Se\n0.946487 0.793480 0.398793 Se\n0.362362 0.839934 0.264217 Se\n0.335550 0.146289 0.801669 Se\n0.953825 0.600916 0.105608 Se\n0.323276 0.441041 0.249103 Se\n0.176724 0.441041 0.749103 Se\n0.924559 0.922276 0.175247 Se\n0.553513 0.793480 0.898793 Se\n0.794730 0.623385 0.845525 Se\n0.676724 0.558959 0.750897 Se\n0.188116 0.008628 0.433030 Se\n0.717609 0.039035 0.389057 Se\n0.688116 0.991372 0.066970 Se\n0.806179 0.504257 0.555137 Se\n0.075441 0.077724 0.824753 Se\n0.311884 0.008628 0.933030 Se\n0.693821 0.504257 0.055137 Se\n0.376450 0.163026 0.523545 Se\n",
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"elements": [
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"Se"
],
"chemical_system": "Ba-Nb-Rb-Se",
"density": 4.593988786879092,
"density_atomic": 0.032484872118989414,
"volume": 1970.1478203630684,
"volume_molar": 18.53829295661499,
"formula_full": "Rb8 Ba4 Nb8 Se44",
"formula_reduced": "Rb2BaNb2Se11",
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -307.30655678,
"band_gap": 1.2878,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000696,
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"updated_at": "2021-11-28T01:37:40.126000Z",
"spacegroup": 14
},
{
"id": "mp-1105647",
"created_at": "2022-09-04T14:46:27.201241Z",
"structure_string": "Te12 Ir2 Cl6\n1.0\n5.434646 -7.453063 0.000000\n5.434646 7.453063 0.000000\n-4.786471 0.000000 7.885000\nTe Ir Cl\n12 2 6\ndirect\n0.924046 0.175568 0.187360 Te\n0.187360 0.924046 0.175568 Te\n0.175568 0.187360 0.924046 Te\n0.687360 0.675568 0.424046 Te\n0.424046 0.687360 0.675568 Te\n0.675568 0.424046 0.687360 Te\n0.075954 0.824432 0.812640 Te\n0.812640 0.075954 0.824432 Te\n0.824432 0.812640 0.075954 Te\n0.312640 0.324432 0.575954 Te\n0.575954 0.312640 0.324432 Te\n0.324432 0.575954 0.312640 Te\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n0.987310 0.512690 0.250000 Cl\n0.250000 0.987310 0.512690 Cl\n0.512690 0.250000 0.987310 Cl\n0.750000 0.012690 0.487310 Cl\n0.487310 0.750000 0.012690 Cl\n0.012690 0.487310 0.750000 Cl\n",
"nsites": 20,
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"elements": [
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"Ir",
"Cl"
],
"chemical_system": "Cl-Ir-Te",
"density": 5.532925305557262,
"density_atomic": 0.031310661973345144,
"volume": 638.7600497564075,
"volume_molar": 19.23351465748845,
"formula_full": "Te12 Ir2 Cl6",
"formula_reduced": "Te6IrCl3",
"formula_anonymous": "AB3C6",
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"updated_at": "2021-11-28T01:37:38.544000Z",
"spacegroup": 167
},
{
"id": "mp-1228554",
"created_at": "2022-09-04T14:46:27.208204Z",
"structure_string": "Al2 Ni9 Pd1\n1.0\n3.602207 0.000000 0.000000\n0.000000 3.602207 0.000000\n0.000000 0.000000 10.769195\nAl Ni Pd\n2 9 1\ndirect\n0.000000 0.000000 0.336733 Al\n0.000000 0.000000 0.663267 Al\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.335714 Ni\n0.500000 0.500000 0.664286 Ni\n0.500000 0.000000 0.173155 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.826845 Ni\n0.000000 0.500000 0.173155 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.500000 0.826845 Ni\n0.000000 0.000000 0.000000 Pd\n",
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"elements": [
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"Pd"
],
"chemical_system": "Al-Ni-Pd",
"density": 8.182960900237527,
"density_atomic": 0.08587379845934194,
"volume": 139.7399464713507,
"volume_molar": 7.012780228711159,
"formula_full": "Al2 Ni9 Pd1",
"formula_reduced": "Al2Ni9Pd",
"formula_anonymous": "AB2C9",
"energy": -67.9036092,
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"updated_at": "2021-11-28T01:37:38.817000Z",
"spacegroup": 123
},
{
"id": "mp-555370",
"created_at": "2022-09-04T14:46:27.209917Z",
"structure_string": "V1 Mo2 S4\n1.0\n1.613492 6.401127 0.000000\n-1.613492 6.401127 0.000000\n0.000000 2.488653 5.505905\nV Mo S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 V\n0.258554 0.258554 0.684531 Mo\n0.741446 0.741446 0.315469 Mo\n0.895235 0.895235 0.440228 S\n0.636492 0.636492 0.027516 S\n0.363508 0.363508 0.972484 S\n0.104765 0.104765 0.559772 S\n",
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"elements": [
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"Mo",
"S"
],
"chemical_system": "Mo-S-V",
"density": 5.417967945934413,
"density_atomic": 0.06154830119637437,
"volume": 113.73181491502075,
"volume_molar": 9.78441426155032,
"formula_full": "V1 Mo2 S4",
"formula_reduced": "V(MoS2)2",
"formula_anonymous": "AB2C4",
"energy": -54.60019485,
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"updated_at": "2021-11-28T01:37:41.400000Z",
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}
]
}